Rajeev Ahuja

Q: What Schools Are Affiliated With Rajeev Ahuja

Rajeev Ahuja is affiliated with the following schools: University of California, Berkeley, Chulalongkorn University, Uppsala University, Khon Kaen University, Stanford University, Dongguk University, KTH Royal Institute of Technology, IIT Ropar

Rajeev Ahuja's AcademicInfluence.com Rankings

Rajeev Ahuja

Physics

#3192

World Rank

#4576

Historical Rank

physics Degrees

Download Badge

Physics

Rajeev Ahuja's Degrees

PhD Physics University of California, Berkeley
Masters Physics University of California, Berkeley
Bachelors Physics University of California, Berkeley

Why Is Rajeev Ahuja Influential?

(Suggest an Edit or Addition)

(See a Problem?)

Rajeev Ahuja's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO (2003) (1591)
Calculated elastic properties of M2AlC M = Ti, V, Cr, Nb and Ta (2004) (379)
Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst (2014) (336)
Defect Engineered g-C3N4 for Efficient Visible Light Photocatalytic Hydrogen Production (2015) (336)
Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semiconductor (2002) (313)
Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles - art. no. 115108 (2001) (292)
Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study (2007) (287)
Design of high-efficiency visible-light photocatalysts for water splitting: MoS2/AlN(GaN) heterostructures (2014) (286)
Materials science: The hardest known oxide (2001) (274)
Physisorption of nucleobases on graphene : Density-functional calculations (2007) (274)
Structure of phase change materials for data storage. (2006) (266)
The importance of strong carbon-metal adhesion for catalytic nucleation of single-walled carbon nanotubes. (2008) (260)
The impoverishing effect of healthcare payments in India: new methodology and findings. (2010) (257)
Single-layer MoS2 as an efficient photocatalyst (2012) (249)
Hydrogen Storage Materials for Mobile and Stationary Applications: Current State of the Art. (2015) (249)
Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective (2017) (225)
Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4. (2009) (202)
Cubic Hf3N4 and Zr3N4: A class of hard materials (2003) (201)
Mn+1AXn phases in the Ti-Si-C system studied by thin-film synthesis and ab initio calculations (2004) (199)
Deposition and characterization of ternary thin films within the Ti–Al–C system by DC magnetron sputtering (2006) (195)
Magnetism and band gap narrowing in Cu-doped ZnO (2009) (189)
Stability of the body-centred-cubic phase of iron in the Earth's inner core (2003) (187)
Structure and bulk modulus of M2AlC (M=Ti, V, and Cr) (2003) (186)
Bonding and classification of nanolayered ternaray carbides (2004) (185)
Terahertz plasmonics: The rise of toroidal metadevices towards immunobiosensings (2020) (183)
Electronic structure of nanostructured ZnO from x-ray absorption and emission spectroscopy and the local density approximation (2004) (176)
Potassium-modified Mg(NH2)2/2 LiH system for hydrogen storage. (2009) (175)
First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes (2007) (166)
Ab initio calculations and experimental determination of the structure of Cr2AlC (2004) (164)
TiO2-based gas sensor: a possible application to SO2. (2013) (161)
Ferromagnetism in Cu-doped ZnO from first-principles theory (2006) (160)
Experimental and theoretical identification of a new high-pressure TiO2 polymorph. (2001) (159)
Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites (2017) (158)
Transverse conductance of DNA nucleotides in a graphene nanogap from first principles. (2010) (156)
Experimental and theoretical identification of a new high-pressure phase of silica (1997) (152)
Highly Sensitive and Selective Gas Detection Based on Silicene (2015) (149)
Symmetry breaking induced bandgap in epitaxial graphene layers on SiC. (2008) (140)
Optical properties of Ti3SiC2 and Ti4AlN3 (2008) (134)
Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N (2010) (130)
Theoretical investigation of the bonding and elastic properties of nanolayered ternary nitrides (2005) (130)
Elastic and optical properties of alpha- and kappa-Al2O3 (1999) (123)
A possible mechanism for the emergence of an additional band gap due to a Ti–O–C bond in the TiO2–graphene hybrid system for enhanced photodegradation of methylene blue under visible light (2014) (120)
Topological insulating in GeTe/Sb2Te3 phase-change superlattice. (2012) (118)
Toward the Realization of 2D Borophene Based Gas Sensor (2017) (116)
Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries. (2017) (111)
Graphene oxide as a chemically tunable 2-D material for visible-light photocatalyst applications (2013) (111)
Progress in supercapacitors: roles of two dimensional nanotubular materials (2019) (110)
Unique melting behavior in phase-change materials for rewritable data storage. (2007) (109)
Electronic and optical properties of RuO 2 and IrO 2 (2006) (105)
Room temperature ferromagnetism in pristine MgO thin films (2010) (103)
Optical properties of graphite from first-principles calculations (1997) (102)
High-pressure and high-temperature synthesis of the cubic TiO2 polymorph (2004) (99)
Metal-nonmetal transition in the boron group elements. (2003) (94)
An ab initio study of the Li-ion battery cathode material Li2FeSiO4 (2006) (94)
Calcium doped graphane as a hydrogen storage material (2012) (93)
B–N@Graphene: Highly Sensitive and Selective Gas Sensor (2015) (93)
Electronic and optical properties of lead iodide (2002) (92)
A High-Pressure Structure in Curium Linked to Magnetism (2005) (91)
Elasticity of the superconducting metals V, Nb, Ta, Mo, and W at high pressure (2008) (91)
Pressure-induced reversible amorphization and an amorphous–amorphous transition in Ge2Sb2Te5 phase-change memory material (2011) (91)
Elastic and high pressure properties of ZnO (1998) (91)
Nanostructured materials for solid-state hydrogen storage : A review of the achievement of COST Action MP1103 (2016) (90)
High-pressure structural studies of hematite Fe 2 O 3 (2002) (89)
Role of catalysts in dehydrogenation of MgH2 nanoclusters (2008) (89)
Unveiling the complex electronic structure of amorphous metal oxides (2011) (87)
Formation of large voids in the amorphous phase-change memory Ge2Sb2Te5 alloy. (2009) (87)
Structural phase transition of vanadium at 69 GPa. (2007) (85)
The curious case of two dimensional Si2BN: A high-capacity battery anode material (2017) (84)
Theoretical investigation of the solubility in(MxM2−x′)AlC(MandM′=Ti,V,Cr) (2003) (83)
Na2.44Mn1.79(SO4)3: a new member of the alluaudite family of insertion compounds for sodium ion batteries (2015) (83)
A natural shock-induced dense polymorph of rutile with α-PbO2 structure in the suevite from the Ries Crater in Germany (2001) (82)
Polarization-dependent soft-x-ray absorption of a highly oriented ZnO microrod-array (2002) (81)
Relativity and the lead-acid battery. (2010) (79)
Structural properties of liquid Al2O3: A molecular dynamics study (2000) (78)
Theoretical and experimental evidence of enhanced ferromagnetism in Ba and Mn cosubstituted BiFeO3 (2010) (77)
Ab initio calculations of the mechanical properties of Ti3SiC2 (2001) (76)
Modelling high-performing batteries with Mxenes: The case of S-functionalized two-dimensional nitride Mxene electrode (2019) (76)
Structure-based drug designing and immunoinformatics approach for SARS-CoV-2 (2020) (76)
Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction (2016) (75)
Enhanced DNA Sequencing Performance Through Edge‐Hydrogenation of Graphene Electrodes (2010) (74)
Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping (2020) (74)
Functionalized nanopore-embedded electrodes for rapid DNA sequencing (2007) (73)
Electronic, thermal, and elastic properties of Ti 3 Si 1 − x Ge x C 2 solid solutions (2004) (73)
Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy (2017) (72)
Core-shell nanostructures: perspectives towards drug delivery applications. (2020) (72)
The role of Ge2Sb2Te5 in enhancing the performance of functional plasmonic devices (2020) (71)
Vacancy-mediated hydrogen desorption in NaAlH4 (2005) (71)
The structure of the metallic high-pressure Fe3O4 polymorph : experimental and theoretical study (2003) (70)
Light metal decorated graphdiyne nanosheets for reversible hydrogen storage (2018) (70)
Theory of the ternary layered system Ti-Al-N (2002) (70)
Effect of Transition Metal Cations on Stability Enhancement for Molybdate-Based Hybrid Supercapacitor. (2017) (69)
Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing. (2019) (69)
Ultrahigh-pressure isostructural electronic transitions in hydrogen (2019) (69)
Borane derivatives: a new class of super- and hyperhalogens. (2011) (69)
Optical band-edge absorption of oxide compound SnO2 (2006) (69)
General trend for pressurized superconducting hydrogen-dense materials (2010) (69)
Optical properties of monoclinic SnI 2 from relativistic first-principles theory (1997) (68)
Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases (2016) (68)
Anomalously enhanced superconductivity and ab initio lattice dynamics in transition metal carbides and nitrides (2005) (67)
Noblest of all metals is structurally unstable at high pressure. (2007) (67)
Balanced crystal orbital overlap population : a tool for analysing chemical bonds in solids (2003) (67)
Theoretical Study of Electronic Transport through DNA Nucleotides in a Double-Functionalized Graphene Nanogap (2013) (67)
Anion-Doped NaTaO3 for Visible Light Photocatalysis (2013) (67)
Dynamic atmospheres and winds of cool luminous giants - I. Al2O3 and silicate dust in the close vicinity of M-type AGB stars (2016) (66)
Optical properties of Mg-doped VO2: Absorption measurements and hybrid functional calculations (2012) (66)
Rhodium dihydride (RhH2) with high volumetric hydrogen density (2011) (66)
Predicted high-temperature superconducting state in the hydrogen-dense transition-metal hydride YH3 at 40 K and 17.7 GPa. (2009) (65)
Strain induced lithium functionalized graphane as a high capacity hydrogen storage material (2012) (65)
Band gap engineering in BiNbO4 for visible-light photocatalysis (2012) (65)
Hybrid density functional study on SrTiO3 for visible light photocatalysis (2012) (64)
Electronic structure of phospho-olivines Li(x)FePO4 (x = 0, 1) from soft-x-ray-absorption and -emission spectroscopies. (2005) (64)
Cubic TiO2 as a potential light absorber in solar-energy conversion (2004) (64)
A theoretical study of olivine LiMPO4 cathodes (2004) (63)
Hierarchical Aerographite nano-microtubular tetrapodal networks based electrodes as lightweight supercapacitor (2017) (62)
High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te) (2020) (62)
ARE THE POOR TOO POOR TO DEMAND HEALTH INSURANCE? / доклад на 25 конференции IAAE, Reshaping Agriculture’s Contribution to Society, International Convention Centre, Durban, South Africa, 16-23 August 2003 (2004) (62)
Synthesis, structural and electrochemical properties of sodium nickel phosphate for energy storage devices. (2016) (62)
Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture (2016) (62)
Melting of iron and other metals at earth's core conditions: A simplified computational approach (2001) (61)
Structural and energetic analysis of the hydrogen storage materials LiNH2BH3 and NaNH2BH3 from ab initio calculations (2009) (61)
Role of titanium in hydrogen desorption in crystalline sodium alanate (2005) (61)
Predicted formation of superconducting platinum-hydride crystals under pressure in the presence of molecular hydrogen. (2011) (61)
Non-transition-metal doped diluted magnetic semiconductors (2009) (60)
Band gap engineering in huge-gap semiconductor SrZrO3 for visible-light photocatalysis (2014) (59)
Electronic structure of Ti3SiC2 (2000) (59)
Peierls distortion mediated reversible phase transition in GeTe under pressure (2012) (59)
Band gap engineering in huge-gap semiconductor SrZrO3 for visible-light photocatalysis (2014) (59)
Pressure-induced superconductivity in CaC2 (2013) (58)
Electronic structure and chemical bonding in Ti2AlC investigated by soft x-ray emission spectroscopy (2006) (58)
Sensing Characteristics of Phosphorene Monolayers toward PH3 and AsH3 Gases upon the Introduction of Vacancy Defects (2016) (57)
First-principle calculations of optical properties of wurtzite AlN and GaN (2001) (57)
Origin of magnetic anisotropy of Gd metal. (2003) (57)
Ionothermal Synthesis of High-Voltage Alluaudite Na2+2xFe2-x(SO4)3 Sodium Insertion Compound: Structural, Electronic, and Magnetic Insights. (2016) (57)
Efficient and selective sensing of nitrogen-containing gases by Si2BN nanosheets under pristine and pre-oxidized conditions (2019) (56)
Toroidal Metaphotonics and Metadevices (2020) (56)
Tunable Assembly of sp3 Cross‐Linked 3D Graphene Monoliths: A First‐Principles Prediction (2013) (55)
Molecular simulation for gas adsorption at NiO (100) surface. (2012) (55)
Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene. (2016) (54)
Study of Ti2SC under compression up to 47 GPa (2008) (54)
Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure (2020) (54)
Electronic origin of shearing in M2AC (M = Ti,V,Cr,A = Al,Ga) (2005) (54)
Electronic structure, optical properties, and photocatalytic activities of LaFeO3–NaTaO3 solid solution (2012) (54)
How to avoid dendrite formation in metal batteries: Innovative strategies for dendrite suppression (2021) (54)
Structure of the Ge-Sb-Te phase-change materials studied by theory and experiment (2007) (54)
Electronic structure investigation of Ti3 AlC2 , Ti3 SiC2 , and Ti3 GeC2 by soft x-ray emission spectroscopy (2005) (54)
Effective electronic masses in wurtzite and zinc-blende GaN and AlN (2001) (53)
2D lateral heterostructures of group-III monochalcogenide: Potential photovoltaic applications (2018) (53)
First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage (2016) (53)
Necklace‐like Nitrogen‐Doped Tubular Carbon 3D Frameworks for Electrochemical Energy Storage (2020) (53)
Stability of the MgCO3 structures under lower mantle conditions (2005) (51)
Crystal structure of the pressure-induced metallic phase of SiH4 from ab initio theory (2008) (51)
Novel green phosphorene as a superior chemical gas sensing material. (2020) (51)
Dynamical stability of body center cubic iron at the Earth’s core conditions (2010) (49)
Electronic structure, magnetic, and cohesive properties of LixMn2O4: Theory (2002) (49)
The surface energy and stress of metals (2018) (49)
Reduction of shock-wave data with mean-field potential approach (2002) (49)
Thermoelastic properties of random alloys from first-principles theory (2006) (49)
Ab initio study of lithium-doped graphane for hydrogen storage (2011) (49)
DNA sequencing with nanopores from an ab initio perspective (2012) (48)
Molecular dynamics of LiF melting (2000) (48)
Enriching physisorption of H2S and NH3 gases on a graphane sheet by doping with Li adatoms. (2014) (48)
Mo- and N-doped BiNbO(4) for photocatalysis applications (2011) (47)
A novel superhard BN allotrope under cold compression of h-BN (2013) (47)
2D-HfS2 as an efficient photocatalyst for water splitting (2016) (47)
First-principles investigations of electronic and mechanical properties for stable Ge2Sb2Te5 with van der Waals corrections (2014) (47)
Mechanical properties of vanadium carbide and a ternary vanadium tungsten carbide (2010) (47)
Structure-based drug designing and immunoinformatics approach for SARS-CoV-2. (2020) (47)
Selective decoration of nitrogenated holey graphene (C2N) with titanium clusters for enhanced hydrogen storage application (2020) (47)
Dehydrogenation Mechanism in Catalyst-activated MgH2 (2006) (46)
Sensing propensity of a defected graphane sheet towards CO, H2O and NO2 (2014) (46)
Coupling in nanolaminated ternary carbides studied by theoretical means: The influence of electronic potential approximations (2006) (46)
General trend of the mechanical properties of the ternary carbides M3SiC2 (M=transition metal) (2006) (45)
Exploring two-dimensional M2NS2 (M = Ti, V) MXenes based gas sensors for air pollutants (2020) (45)
ON THE SEMICONDUCTING STATE AND STRUCTURAL PROPERTIES OF YH3 FROM FIRST PRINCIPLES THEORY (1997) (44)
Ab initio calculation of elastic constants of SiO2 stishovite and α-quartz (1999) (44)
Layered Perovskite Sr2Ta2O7 for Visible Light Photocatalysis: A First Principles Study (2013) (44)
Phase stability of Ti3SiC2 at elevated temperatures (2006) (44)
Aero-gel based CeO2 nanoparticles: synthesis, structural properties and detailed humidity sensing response (2019) (44)
Superior visible light photocatalysis and low-operating temperature VOCs sensor using cubic Ag(0)-MoS2 loaded g-CN 3D porous hybrid (2019) (43)
First-principle calculations of the dielectric function of zinc-blende and wurtzite InN (2001) (43)
Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials (2018) (43)
Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure. (2018) (43)
Titanium metal at high pressure : Synchrotron experiments and ab initio calculations (2004) (43)
High-pressure study of titanium carbide (1999) (43)
Mono- and co-doped NaTaO3 for visible light photocatalysis. (2014) (42)
Shear strain induced indirect to direct transition in band gap in AlN monolayer nanosheet (2014) (42)
Hemispherical anisotropic patterns of the Earth’s inner core (2010) (42)
Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene (2015) (42)
Structures and stability of ABO 3 orthorhombic perovskites at the Earth's mantle conditions from first-principles theory (2006) (42)
An emerging Janus MoSeTe material for potential applications in optoelectronic devices (2019) (41)
Metal-functionalized silicene for efficient hydrogen storage. (2013) (41)
Health Insurance for the Poor (2004) (41)
Adsorption Characteristics of DNA Nucleobases, Aromatic Amino Acids and Heterocyclic Molecules on Silicene and Germanene Monolayers (2018) (41)
Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage (2014) (41)
Double-functionalized nanopore-embedded gold electrodes for rapid DNA sequencing (2012) (40)
Pressure-induced structural phase transition in NaBH4 (2005) (40)
Electronic and optical properties of γ-Al2O3 from ab initio theory (2004) (40)
Beating the Miscibility Barrier between Iron Group Elements and Magnesium by High-Pressure Alloying (2005) (40)
Simulation of shock-induced melting of Ni using molecular dynamics coupled to a two-temperature model (2006) (40)
High pressure structural phase transitions in IV–VI semiconductors (2003) (40)
Tuning the structural, electronic, and optical properties of BexZn1−xTe alloys (2006) (40)
Anion-Anion Mediated Coupling in Layered Perovskite La2Ti2O7 for Visible Light Photocatalysis (2013) (40)
Prediction of incommensurate crystal structure in Ca at high pressure (2008) (40)
Molecular dynamics study of liquid iron under high pressure and high temperature (2006) (39)
Substitutional alloy of Ce and Al (2009) (39)
Buckminsterfullerene hybridized zinc oxide tetrapods: defects and charge transfer induced optical and electrical response. (2018) (39)
Melting and liquid structure of aluminum oxide using a molecular-dynamics simulation (1998) (39)
Synthesis, and crystal and electronic structure of sodium metal phosphate for use as a hybrid capacitor in non-aqueous electrolyte. (2015) (39)
Two-dimensional boron monochalcogenide monolayer for thermoelectric material (2020) (39)
Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants (2016) (39)
First-principles investigation of CO adsorption on pristine, C-doped and N-vacancy defected hexagonal AlN nanosheets (2018) (39)
High performance material for hydrogen storage : Graphenelike Si2BN solid (2017) (39)
Na2.32Co1.84(SO4)3 as a new member of the alluaudite family of high-voltage sodium battery cathodes. (2016) (39)
Dynamical stability of Fe-H in the Earth's mantle and core regions (2007) (39)
First-principles calculations of the electronic structure and pressure-induced magnetic transition in siderite FeCO3 (2008) (38)
Functionalization of hydrogenated silicene with alkali and alkaline earth metals for efficient hydrogen storage. (2013) (38)
Surface Energy and Stress Release by Layer Relaxation (2005) (38)
Electron-phonon coupling ofα−Gaboron (2004) (38)
Information-Theoretic Approach for the Discovery of Design Rules for Crystal Chemistry (2012) (38)
Thermodynamic properties and hysteresis behaviors of a mixed spin-3/2 and spin-1/2 Ising double walled ferrielectric nanotubes: A Monte Carlo study (2014) (38)
High-pressure melting of MgSiO3. (2005) (38)
Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets. (2018) (38)
Dynamical stability of the hardest known oxide and the cubic solar material: TiO2 (2007) (37)
Weak ferromagnetism in Cu-doped GaN (2007) (37)
The elastic and optical properties of the high-pressure hydrous phase δ-AlOOH (2004) (36)
Delocalization and new phase in americium: Density-functional electronic structure calculations (2000) (36)
Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first-principles theory (2006) (36)
Theoretical study of nitrogen vacancies in Ti4AlN3 (2005) (36)
Mean-field potential approach to the quasiharmonic theory of solids (2004) (36)
Substitution induced band structure shape tuning in hybrid perovskites (CH3NH3Pb1−xSnxI3) for efficient solar cell applications (2015) (36)
A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory (2017) (35)
Molecular dynamics study of melting and fcc-bcc transitions in Xe. (2001) (35)
Role of vacancies, light elements and rare-earth metals doping in CeO2 (2016) (35)
Zn metal atom doping on the surface plane of 1D NiMoO4 nanorods with improved redox chemistry. (2020) (35)
Cumulene molecular wire conductance from first principles (2010) (34)
Phonons of the anomalous element cerium (2011) (34)
Semiconducting allotrope of graphene (2012) (34)
Structural and electrochemical aspects of Mn substitution into Li2FeSiO4 from DFT calculations (2010) (34)
Unusual lattice dynamics of vanadium under high pressure (2007) (34)
Erratum: Bonding and classification of nanolayered ternary carbides [Phys. Rev. B 70, 092102 (2004)] (2005) (34)
ANOMALY IN C/A RATIO OF ZN UNDER PRESSURE (1997) (34)
Calculating carbon nanotube–catalyst adhesion strengths (2007) (34)
Prospects of Graphene-hBN Heterostructure Nanogap for DNA Sequencing. (2017) (33)
Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application (2017) (33)
Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain (2014) (33)
Layered compound Nb3SiC2 predicted from first-principles theory (2004) (33)
Stable nitride complex and molecular nitrogen in N doped amorphous Ge2Sb2Te5 (2008) (33)
Phase diagrams of diluted transverse Ising nanowire (2013) (33)
Ab initio study of the structure and chemical bonding of stable Ge(3)Sb(2)Te(6). (2010) (32)
Embedded-atom molecular dynamic study of iron melting (1997) (32)
X-ray spectroscopic study of the charge state and local ordering of room-temperature ferromagnetic Mn-doped ZnO (2007) (32)
Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries. (2019) (32)
Electron-phonon coupling in high-pressure Nb (2004) (32)
Quantum Monte Carlo study of dynamic magnetic properties of nano-graphene (2018) (32)
Fast crystallization of chalcogenide glass for rewritable memories (2008) (32)
Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2 F Molecules for Enhanced Energy Storage. (2017) (32)
Formation of sp3 hybridized bonds and stability of CaCO3 at very high pressure. (2007) (32)
Ab initio study of M2AlN (M = Ti,V,Cr) (2005) (31)
Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries (2021) (31)
Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate (2012) (31)
In pursuit of bifunctional catalytic activity in PdS2 pseudo-monolayer through reaction coordinate mapping (2018) (31)
Effect of defects on adsorption characteristics of AlN monolayer towards SO2 and NO2: Ab initio exposure (2018) (31)
Electronic and optical properties of wurtzite and zinc-blende TlN and AlN (2005) (31)
Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation (2011) (30)
X-ray absorption and emission spectroscopy of ZnO nanoparticle and highly oriented ZnO microrod arrays (2006) (30)
Hydrogen storage in polylithiated BC3 monolayer sheet (2013) (30)
Temperature-dependent elastic properties of α-beryllium from first principles (2007) (30)
A comparative investigation of H(2) adsorption strength in Cd- and Zn-based metal organic framework-5. (2008) (30)
Pressure-induced topological insulating behavior in the ternary chalcogenide Ge2Sb2Te5 (2011) (30)
Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations (2012) (30)
Ultrahigh-sensitive gas sensors based on doped phosphorene: A first-principles investigation (2019) (30)
Calculation of surface stress for fcc transition metals (2003) (30)
Defect-induced room temperature ferromagnetism in B-doped ZnO (2013) (30)
Novel semiconducting materials for optoelectronic applications : Al1-xTlxN alloys (2008) (30)
High-pressure phase transformations in carbonates (2010) (29)
Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide (2020) (29)
New probe of the electronic structure of amorphous materials. (2004) (29)
Hydrogen storage properties of light metal adatoms (Li, Na) decorated fluorographene monolayer (2015) (29)
Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene (2017) (29)
Electronic, mechanical and optical properties of Y2O3 with hybrid density functional (HSE06) (2013) (29)
Surface relaxation and surface stress of 4d transition metals (2006) (29)
Screened hybrid density functional study on Sr2Nb2O7 for visible light photocatalysis (2012) (29)
Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries. (2018) (29)
First-principles study of solid-solution hardening in steel alloys (2012) (29)
Effect of Ti and metal vacancies on the electronic structure, stability, and dehydrogenation of Na3AlH6 : Supercell band-structure formalism and gradient-corrected density-functional theory (2006) (29)
Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage (2018) (29)
Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1 (2009) (29)
Mapping the relationship among composition, stacking fault energy and ductility in Nb alloys: A first-principles study (2018) (28)
Theoretical prediction of a phase transition in gold - art. no. 212101 (2001) (28)
Lithium and calcium carbides with polymeric carbon structures. (2013) (28)
Electronic and optical properties of RuO2 and IrO2 (2006) (28)
The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study. (2015) (28)
Molecular dynamics study of phase transitions in Xe (2002) (28)
Micro-Insurance in India: Trends and strategies for further extension (2005) (28)
Screening for HIV infection by health professionals in India. (2007) (28)
First-principles calculations on MgO: Phonon theory versus mean-field potential approach (2006) (28)
Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI3. (2019) (28)
Synthesis and compressive behavior of Cr2GeC up to 48 GPa (2008) (27)
The R3-carbon allotrope: a pathway towards glassy carbon under high pressure (2013) (27)
Surface energy of M(2)AC(0001) determined by density functional theory (M = Ti, V, Cr; A = Al, Ga, Ge) (2007) (27)
Hole mediated coupling in Sr2Nb2O7 for visible light photocatalysis. (2012) (27)
Anisotropy in the electronic structure of V2GeC investigated by soft x-ray emission spectroscopy and first-principles theory (2008) (27)
Binding strength of sodium ions in cellulose for different water contents. (2008) (27)
Distortions and stabilization of simple-cubic calcium at high pressure and low temperature (2010) (27)
Optical properties of SiGe alloys (2003) (27)
Unveiling the charge migration mechanism in Na2O2: implications for sodium-air batteries. (2015) (27)
One-dimensional polymeric carbon structure based on five-membered rings in alkaline earth metal dicarbides BeC2 and MgC2 (2010) (26)
High Pressure Theoretical Studies of Actinide Dioxides (2002) (26)
Calculated high pressure crystal structure transformations for phosphorus (2003) (26)
Copper/Molybdenum Nanocomposite Particles as Catalysts for the Growth of Bamboo-Structured Carbon Nanotubes (2008) (26)
The dielectric properties and the hysteresis loops of the spin-1 Ising nanowire system with the effect of a negative core/shell coupling: A Monte Carlo study (2014) (26)
Superconductivity of superhydride CeH10 under high pressure (2020) (26)
Electronic and transport features of sawtooth penta-graphene nanoribbons via substitutional doping (2019) (26)
Understanding from First-Principles Why LiNH2BH3·NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3 (2010) (26)
Molecular dynamics calculation of liquid iron properties and adiabatic temperature gradient in the Earth's outer core (2007) (26)
Electronic structure studies of V6O13 by soft X-ray emission spectroscopy : band-like and excitonic vanadium states (2004) (26)
Semimetallic dense hydrogen above 260 GPa (2012) (26)
Cerium; Crystal Structure and Position in The Periodic Table (2014) (26)
Structural, magnetic, and energetic properties of Na2FePO4F, Li2FePO4F, NaFePO4F, and LiFePO4F from ab initio calculations (2009) (26)
Establishing the most favorable metal-carbon bond strength for carbon nanotube catalysts (2015) (26)
Theoretical search for the CrB-type high-pressure phase in LiH, NaH, KH and RbH (1999) (26)
Origin of p-type conductivity in layered nGeTe center dot mSb(2)Te(3) chalcogenide semiconductors (2011) (26)
Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6 (2013) (25)
Melting of Na at high pressure from ab initio calculations (2008) (25)
High-pressure structural phase transitions in TiO2 and synthesis of the hardest known oxide (2002) (25)
Experimental and theoretical investigations on eskolaite (Cr2O3) at high pressures (2000) (25)
Hybrid Density Functional Calculations and Molecular Dynamics Study of Lithium Fluorosulphate, A Cathode Material for Lithium-Ion Batteries (2011) (25)
Boron-Rich Molybdenum Boride with Unusual Short-Range Vacancy Ordering, Anisotropic Hardness, and Superconductivity (2020) (25)
Scrupulous Probing of Bifunctional Catalytic Activity of Borophene Monolayer: Mapping Reaction Coordinate with Charge Transfer (2018) (25)
Energetics of Al doping and intrinsic defects in monoclinic and cubic zirconia : First-principles calculations (2009) (25)
Ab initio study of lithium and sodium iron fluorophosphate cathodes for rechargeable batteries (2009) (25)
Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping (2017) (25)
Magnetic susceptibility of hcp iron and the seismic anisotropy of Earth's inner core (2003) (25)
Hysteresis loops and dielectric properties of a mixed spin Blume–Capel Ising ferroelectric nanowire (2018) (25)
Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials (2020) (25)
Optical gap and native point defects in kaolinite studied by the GGA-PBE, HSE functional, and GW approaches (2011) (25)
Calculated optical properties of a solar energy material: CuGaS2 (1998) (25)
Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications. (2016) (25)
Dehydrogenation from 3d-transition-metal-doped NaAlH4 : Prediction of catalysts (2007) (24)
Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases. (2015) (24)
First-principles prediction of superplastic transition-metal alloys (2004) (24)
Lattice dynamics of solid xenon under pressure. (2002) (24)
Structural, electronic and thermodynamic properties of Al- and Si-doped α-, γ-, and β-MgH2: Density functional and hybrid density functional calculations (2012) (24)
Interfacial aspect of ZnTe/In2Te3 heterostructures as an efficient catalyst for the hydrogen evolution reaction (2019) (24)
Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: an efficient way to store CO2 (2018) (24)
Molecular dynamics simulation of the structure of yttria Y2O3 phases using pairwise interactions (2001) (24)
Bonding and elastic properties of superconducting MgB2 (2002) (23)
Ab initio study of the Cr2AlC (0001) surface (2006) (23)
Functionalized boranes for hydrogen storage. (2012) (23)
Transverse Electronic Transport through DNA Nucleotides with Functionalized Graphene Electrodes (2012) (23)
Government Health Financing in India: Challenges in Achieving Ambitious Goals (2010) (23)
Enabling the Electrochemical Activity in Sodium Iron Metaphosphate [NaFe(PO3)3] Sodium Battery Insertion Material: Structural and Electrochemical Insights. (2017) (23)
Magnetic Fen+1ACn (n = 1, 2, 3, and A = Al, Si, Ge) phases: from ab initio theory (2008) (23)
Full band calculation of doping-induced band-gap narrowing in p-type GaAs - art. no. 033201 (2001) (22)
Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules (2018) (22)
Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field (2020) (22)
DESIGN OF INCENTIVES IN COMMUNITY BASED HEALTH INSURANCE SCHEMES (2003) (22)
Xenon melting : Density functional theory versus diamond anvil cell experiments (2006) (22)
Electronic and optical properties of BaTiO3 and SrTiO3 (2001) (22)
Ab initio phonon calculations for L12 Ni3Al and B2 NiAl (2004) (22)
Crystal and electronic structures of lithium fluorosulphate based materials for lithium-ion batteries (2010) (22)
Thermodynamic analysis of hydrogen sorption reactions in Li–Mg–N–H systems (2008) (22)
Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium (2016) (22)
Li-Functionalized Carbon Nanotubes for Hydrogen Storage: Importance of Size Effects (2019) (22)
Optical properties of 4H-SiC (2002) (22)
Theoretical study of C60 as catalyst for dehydrogenation in LiBH4 (2011) (22)
First-principles study of structural and electronic properties of gallium based nanowires (2013) (22)
Phase transformations between garnet and perovskite phases in the Earth’s mantle: A theoretical study (2006) (21)
Hydrogen adsorption of Li functionalized Covalent Organic Framework-366: An ab initio study (2013) (21)
Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si2BN. (2018) (21)
Theoretical and experimental investigations on elastic properties of substoichiometric titanium nitrides: influence of lattice vacancies (2001) (21)
The ideal commensurate value of Sc and the superconducting phase under high pressure (2018) (21)
Structural prediction of host-guest structure in lithium at high pressure (2018) (21)
Strain-induced tunability of optical and photocatalytic properties of ZnO mono-layer nanosheet (2014) (21)
Local structure of liquid Ge1Sb2Te4 for rewritable data storage use (2008) (21)
First-principles investigation of Li ion diffusion in Li2FeSiO4 (2013) (21)
Reflectance anisotropy spectra of Cu and Ag(110) surfaces from ab initio theory - art. no. 115421 (2000) (21)
Effect of dopants on the structure and properties of Ge2Sb2Te5 studied by Ab initio calculations (2008) (21)
Pressure-induced phase transition in Mg0.8Fe0.2O ferropericlase (2006) (21)
Dynamical stability of the cubic metallic phase of AlH3 at ambient pressure (2008) (20)
Electronic and mechanical properties of Cr2GeC with hybrid functional and correlation effects (2012) (20)
A combined theoretical and experimental approach of a new ternary metal oxide in molybdate composite for hybrid energy storage capacitors (2018) (20)
Investigation of the surface shell effects on the magnetic properties of a transverse antiferromagnetic Ising nanocube (2015) (20)
Enthalpy stabilization of superconductivity in an alloying S-P-H system: First-principles cluster expansion study under high pressure (2021) (20)
Theoretical Study of the stability of MgSiO3‐perovskite in the deep mantle (1998) (20)
Nano-fabrication of molecular electronic junctions by targeted modification of metal-molecule bonds (2015) (20)
Electronic structure of M2AlC(0001) surfaces (M = Ti,V,Cr) (2006) (20)
Structural phase transitions in brookite-type TiO2 under high pressure (2005) (20)
Recent Advancements and Future Prospects in Ultrathin 2D Semiconductor-Based Photocatalysts for Water Splitting (2020) (20)
High-pressure melting of lead (2006) (20)
Magnetic properties of a diluted spin-1/2 Ising nanocube (2016) (20)
Interplay of charge density wave and multiband superconductivity in layered quasi-two-dimensional materials: The case of 2H−NbS2 and 2H−NbSe2 (2020) (20)
Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer (2020) (20)
Electronic and optical properties of α, γ, and β phases of MgH2: A first-principles GW investigation (2005) (20)
Enhanced Optoelectronic and Thermoelectric Properties by Intrinsic Structural Defects in Monolayer HfS2 (2019) (20)
Recent progress of defect chemistry on 2D materials for advanced battery anodes (2020) (20)
Cationic-anionic mediated charge compensation on La2Ti2O7 for visible light photocatalysis. (2013) (20)
Determining factors for the nano-biocompatibility of cobalt oxide nanoparticles: proximal discrepancy in intrinsic atomic interactions at differential vicinage (2021) (20)
Beating the miscibility barrier between iron group elements and magnesium by high-pressure alloying. (2006) (19)
Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides (2017) (19)
Magnetic properties of (ZnO)1/(CuO)1 (001) superlattice (2009) (19)
Ground–state structure of semiconducting and superconducting phases in xenon carbides at high pressure (2019) (19)
Interference effects in phtalocyanine controlled by H-H tautomerization: Potential two-terminal unimolecular electronic switch (2011) (19)
Simultaneous enhancement in charge separation and onset potential for water oxidation in a BiVO4 photoanode by W–Ti codoping (2018) (19)
Electrochemical deposition of Bi2Te3-based thin films (2010) (19)
Candy Wrapper for the Earth's Inner Core (2013) (19)
Revealing an unusual transparent phase of superhard iron tetraboride under high pressure (2014) (19)
Transition metal doped MgH2: A material to potentially combine fuel-cell and battery technologies (2010) (19)
Complementing the adsorption energies of CO2, H2S and NO2 to h-BN sheets by doping with carbon (2015) (19)
Towards a new class of heavy ion doped magnetic semiconductors for room temperature applications (2015) (19)
Mechanical properties and electronic structure of the incompressible rhenium carbides and nitrides: A first-principles study (2011) (18)
Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance (2020) (18)
Fluoride ion batteries: Designing flexible M2CH2 (M=Ti or V) MXenes as high-capacity cathode materials (2020) (18)
Prediction of MAX phases, VN+1SiCN (N=1,2), from first-principles theory (2007) (18)
Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting (2019) (18)
Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation between Redox Potential and Electron-Withdrawing Power of Substituents (2020) (18)
Effective electron and hole masses in intrinsic and heavily n-type doped GaN and AlN (2001) (18)
Two-dimensional Janus monolayers of MoSSe as promising sensor towards selected adulterants compounds (2021) (18)
Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74. (2016) (18)
Strain-Engineered Metal-Free h-B2O Monolayer as a Mechanocatalyst for Photocatalysis and Improved Hydrogen Evolution Reaction (2020) (18)
Optical properties of in situ doped and undoped titania nanocatalysts and doped titania sol–gel nanofilms (2006) (18)
Optical and reduced band gap in n- and p-type GaN and AlN (2002) (18)
Stability of Ar(H2)2 to 358 GPa (2017) (18)
Stability of body-centered cubic iron–magnesium alloys in the Earth's inner core (2009) (18)
Predicting electrochemical properties and ionic diffusion in Na2+2xMn2−x(SO4)3: crafting a promising high voltage cathode material (2016) (18)
Electronic transitions induced by short-range structural order in amorphous TiO2 (2016) (18)
Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study. (2012) (18)
Differential conductance as a promising approach for rapid DNA sequencing with nanopore-embedded electrodes (2010) (17)
Structural, electronic and optical properties of two-dimensional Janus transition metal oxides MXO (M=Ti, Hf and Zr; X=S and Se) for photovoltaic and opto-electronic applications (2020) (17)
Growth of carbon nanotubes from heterometallic palladium and copper catalysts (2010) (17)
Metal-decorated graphene oxide for ammonia adsorption (2013) (17)
TiS2 Monolayer as an Emerging Ultrathin Bifunctional Catalyst: Influence of Defects and Functionalization. (2019) (17)
Ab initio study of the phase stability and mechanical properties of 5d transition metal nitrides MN2 (2009) (17)
Stabilization of potential superhard RuO 2 phases: A theoretical study (2002) (17)
Strain and doping effects on the energetics of hydrogen desorption from the MgH2 (001) surface (2013) (17)
Configuration- and conformation-dependent electronic-structure variations in 1,4-disubstituted cyclohexanes enabled by a carbon-to-silicon exchange. (2014) (17)
Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4 (2020) (17)
COMMENT ON STABILITY AND THE EQUATION OF STATE OF ALPHA -MANGANESE UNDER ULTRAHIGH PRESSURE (1998) (17)
Improvement in hydrogen desorption from β- and γ-MgH2 upon transition-metal doping. (2015) (17)
Epitaxial graphene monolayer and bilayers on Ru(0001): Ab initio calculations (2010) (17)
Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer (2018) (17)
Reentrant phenomenon in a transverse spin-1 Ising nanoparticle with diluted magnetic sites (2017) (17)
Theoretical Investigation of Metallic Nanolayers For Charge-Storage Applications (2018) (16)
Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations (2009) (16)
The electronic, magnetic and electrical properties of Mn2FeReO6: Ab-initio calculations and Monte-Carlo simulation (2020) (16)
Lithium storage in amorphous TiNi hydride : Electrode for rechargeable lithium-ion batteries (2013) (16)
Wolframite: the post-fergusonite phase in YLiF4 (2004) (16)
Experimental and theoretical investigations on magnetic behavior of (Al,Co) co-doped ZnO nanoparticles. (2010) (16)
Electronic dynamics and plasmons of sodium under compression (2011) (16)
Magnetic properties of a single transverse Ising ferrimagnetic nanoparticle (2015) (16)
A Theoretical Study of the Pressure‐Induced Structural Phase Transition in CdTe (1997) (16)
Investigating CO2 storage properties of C2N monolayer functionalized with small metal clusters (2020) (16)
Investigating CO2 storage properties of C2N monolayer functionalized with small metal clusters (2020) (16)
Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure (2017) (16)
Tweaking the magnetism of MoS2 nanoribbon with hydrogen and carbon passivation (2014) (16)
X-ray diffraction studies of AuCu3-type neptunium compounds under pressure (2000) (16)
Dynamic magneto-caloric effect of a multilayer nanographene: Dynamic quantum Monte Carlo (2019) (16)
Electronic structure and ionic diffusion of green battery cathode material : Mg2Mo6S8 (2014) (16)
Density Functional Theory Studies of Si2BN Nanosheets as Anode Materials for Magnesium-Ion Batteries (2020) (16)
Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications (2021) (16)
High-pressure synthesis and physical properties of an orthorhombic phase of chromium dioxide (2006) (16)
Magnetic Properties of Diluted Magnetic Nanowire (2013) (16)
Tuning the Nanoparticle Interfacial Properties and Stability of the Core-Shell Structure in Zn-Doped NiMoO4@AWO4. (2021) (16)
Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide (2015) (15)
Modified KBBF-like Material for Energy Storage Applications: ZnNiBO3(OH) with Enhanced Cycle Life. (2022) (15)
Emergence of Si2BN Monolayer as Efficient HER Catalyst under Co-functionalization Influence (2019) (15)
Structurally induced insulator-metal transition in solid oxygen : A quasiparticle investigation (2008) (15)
Understanding the catalytic effects of H2S on CVD-growth of α-alumina: Thermodynamic gas-phase simulations and density functional theory (2011) (15)
Energetics and magnetic properties of V-doped MgO bulk and (001) surface : A GGA, GGA+U, and hybrid density functional study (2010) (15)
Ultralow Thermal Conductivity and High Thermoelectric Figure of Merit in Two-Dimensional Thallium Selenide (2020) (15)
Cubic metallic phase of aluminum hydride showing improved hydrogen desorption (2008) (15)
Theoretical investigation of the high-pressure phases of Ce (1998) (15)
Communication: Origin of the difference between carbon nanotube armchair and zigzag ends. (2014) (15)
Promising high-temperature thermoelectric response of bismuth oxybromide (2020) (15)
Electronic and optical properties of ZnO nanosheet doped and codoped with Be and/or Mg for ultraviolet optoelectronic technologies: density functional calculations (2019) (15)
Li-decorated carbyne for hydrogen storage: charge induced polarization and van't Hoff hydrogen desorption temperature (2020) (15)
Sensitivity enhancement of stanene towards toxic SO2 and H2S (2019) (15)
First-principles calculations of the magnetic properties of and its hydrides (1996) (15)
Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices (2019) (15)
Experimental and theoretical investigations on the compressibility of nanocrystalline nickel (2001) (15)
Sensing the polar molecules MH3 (M = N, P, or As) with a Janus NbTeSe monolayer (2020) (15)
Dynamic stability of the single-layer transition metal dichalcogenides (2014) (15)
Role of correlation and relativistic effects in MAX phases (2012) (15)
Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations (2014) (15)
Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2: A High Voltage Organic Cathode for Sodium Rechargeable Batteries (2017) (15)
Conductance through Carbosilane Cage Compounds: A Computational Investigation (2013) (15)
Structural investigation of californium under pressure (2013) (15)
Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material (2012) (15)
Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism (2021) (15)
Ab initio calculation of elastic properties of solid He under pressure (2005) (14)
Theoretical high-pressure studies of silicon VI (1999) (14)
Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis (2015) (14)
Health Insurance for the poor in India: An analytical study (2005) (14)
LiH under high pressure and high temperature: A first‐principles study (2003) (14)
On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2 (2007) (14)
Electrical resistivity of acceptor carbon in GaAs (2004) (14)
Disorder-induced Room Temperature Ferromagnetism in Glassy Chromites (2014) (14)
Degradation of Alzheimer's amyloid-β by a catalytically inactive insulin-degrading enzyme. (2021) (14)
Probing the pseudo-1-D ion diffusion in lithium titanium niobate anode for Li-ion battery. (2016) (14)
Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions (2021) (14)
Quasiparticle and optical properties of BeH2 (2007) (14)
Cooperative Gold Nanoparticle Stabilization by Acetylenic Phosphaalkenes (2015) (14)
The High-Pressure Superconducting Phase of Arsenic (2018) (14)
Electronic density-of-states of amorphous vanadium pentoxide films: Electrochemical data and density functional theory calculations (2014) (14)
Improved sensing characteristics of methane over ZnO nano sheets upon implanting defects and foreign atoms substitution (2017) (14)
Highly Energetic and Stable Gadolinium/Bismuth Molybdate with a Fast Reactive Species, Redox Mechanism of Aqueous Electrolyte (2020) (14)
Zebrafish (Danio rerio) as an ecotoxicological model for Nanomaterial induced toxicity profiling (2021) (14)
Carbon-phosphide monolayer with high carrier mobility and perceptibleI–Vresponse for superior gas sensing (2020) (14)
Electronic and optical properties of pressure induced phases of MgH2 (2005) (14)
Electronic, elastic, and optical properties of Y2O2S (2005) (14)
Understanding mixed valent materials : Effects of dynamical core-hole screening in high-pressure x-ray spectroscopy (2006) (13)
Elucidating hydrogen storage properties of two-dimensional siligraphene (SiC8) monolayers upon selected metal decoration (2020) (13)
Determination of the structural parameters of an incommensurate phase from first principles: the case of Sc-II. (2009) (13)
The influence of edge structure on the optoelectronic properties of Si2BN quantum dot (2019) (13)
Unveiling the thermodynamic and kinetic properties of NaxFe(SO4)2 (x = 0–2): toward a high-capacity and low-cost cathode material (2016) (13)
Mean-field potential calculations of shock-compressed porous carbon (2005) (13)
Pressure-promoted highly-ordered Fe-doped-Ni2B for effective oxygen evolution reaction and overall water splitting (2021) (13)
Mechanistic study of Na-ion diffusion and small polaron formation in Kröhnkite Na2Fe(SO4)2·2H2O based cathode materials (2017) (13)
Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations (2013) (13)
High pressure structural phase transitions in Sr from ab initio calculations (2008) (13)
Kaolinite: Defect defined material properties – A soft X-ray and first principles study of the band gap (2015) (13)
Elemental engineering: Epitaxial uranium thin films (2008) (13)
Exploring Janus MoSSe monolayer as a workable media for SOF6 decompositions sensing based on DFT calculations (2021) (13)
Harnessing the unique properties of MXenes for advanced rechargeable batteries (2020) (13)
Sensitive and selective detection of copper ions using low cost nitrogen doped carbon quantum dots as a fluorescent sensing plateform (2017) (13)
The Origin of the Distorted Close-Packed Elemental Structure of Indium. (1999) (13)
Crystallography of low Z material at ultrahigh pressure: Case study on solid hydrogen (2020) (13)
First-principles theory of intermediate-valence f-electron systems. (2004) (13)
Ab initio study of electronic and optical properties of penta-SiC2 and -SiGeC4 monolayers for solar energy conversion (2020) (13)
Hydrogen diffusion in bulk and nanoclusters of MgH2 and the role of catalysts on the basis of ab initio molecular dynamics (2009) (13)
Phage delivered CRISPR-Cas system to combat multidrug-resistant pathogens in gut microbiome. (2022) (12)
Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants: A Potential Membrane Material for Water Purification? (2018) (12)
Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities (2020) (12)
CRYSTALLOGRAPHIC STRUCTURES OF PbWO4 (2003) (12)
Pressure-induced structural transformations in the Mott insulator FeI2 (2003) (12)
Ab initio prediction of high-pressure structural phase transition in BaH2 (2007) (12)
Cotunnite-Structured Titanium Dioxide and the Hardest known Oxide (2002) (12)
Polyfulvenes: Polymers with “Handles” That Enable Extensive Electronic Structure Tuning (2015) (12)
Optical excitations and thermoelectric properties of two-dimensional holey graphene (2020) (12)
Pressure effects on the structure and vibrations of - and ?-C3N4 (2004) (12)
Hybrid density functional study of electronic and optical properties of phase change memory material: Ge2Sb2Te5 (2012) (12)
Influence of hydrogen on the stability of iron phases under pressure (2004) (12)
Salt-assisted growth of monolayer MoS2 for high-performance hysteresis-free field-effect transistor (2021) (12)
Current computational trends in polyanionic cathode materials for Li and Na batteries (2018) (12)
Electronic structure of Cu3N films studied by soft x-ray spectroscopy (2008) (12)
High pressure and temperature study of hydrogen storage material BH3NH3 from ab initio calculations (2010) (12)
Superior sensitivity of metal functionalized boron carbide (BC3) monolayer towards carbonaceous pollutants (2020) (12)
Haeckelite boron nitride as nano sensor for the detection of hazardous methyl mercury (2020) (12)
Theoretical investigation of xenon-hydrogen solids under pressure using ab initio DFT and GW calculations (2011) (12)
Structural, electronic and energetic properties of water adsorbed on β-Si3N4 (0 0 0 1) surface: First-principles calculations (2010) (12)
Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2 C Monolayers. (2018) (12)
LETTER TO THE EDITOR: Probing the local electronic structure in the H induced metal - insulator transition of Y (1999) (12)
Size dependence of the electronic structure of copper nanoclusters in SiC matrix (2006) (12)
Origin of ferromagnetism in molybdenum dioxide from ab initio calculations (2010) (12)
Electrochemical studies of the electron states of disordered electrochromic oxides (2006) (12)
Origin of ferromagnetism in molybdenum dioxide from ab initio calculations (2010) (12)
Water Interaction with native defects on rutile TiO2 nanowire: Ab initio calculations (2011) (12)
Influence of edge termination on the electronic and transport properties of sawtooth penta-graphene nanoribbons (2020) (12)
Accurate quantum mechanical treatment of phonon instability: body-centred cubic zirconium (2002) (12)
Stabilizing a hexagonal Ru2C via Lifshitz transition under pressure (2013) (12)
Inquisitive Geometric Sites in h-BN Monolayer for Alkali Earth Metal Ion Batteries (2019) (11)
Significance of self-trapping on hydrogen diffusion. (2010) (11)
Atomic Diffusion in Solid Molecular Hydrogen (2013) (11)
Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium. (2020) (11)
Accounting for the thermo-stability of PdHx (x = 1–3) by density functional theory (2018) (11)
Se concentration dependent band gap engineering in ZnO1-xSex thin film for optoelectronic applications (2014) (11)
Drastic reduction of thermal conductivity in hexagonal AX (A = Ga, In & Tl, X = S, Se & Te) monolayers due to alternative atomic configuration (2021) (11)
Excitonic effects in the optoelectronic properties of graphene-like BC monolayer (2020) (11)
Excitonic effects in the optoelectronic properties of graphene-like BC monolayer (2020) (11)
Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries (2018) (11)
Electrical resistivity and band-gap shift of Si-doped GaN and metal-nonmetal transition in cubic GaN, InN and AlN systems (2001) (11)
Pressure control of magnetic clusters in strongly inhomogeneous ferromagnetic chalcopyrites (2015) (11)
Structural, elastic, electronic and optical properties of novel antiferroelectric KNaX (X = S, Se, and Te) compounds: First principles study (2018) (11)
Electronic and Transport Properties of Bilayer Phosphorene Nanojunction: Effect of Paired Substitution Doping (2021) (11)
Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems (2010) (11)
Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa (2016) (11)
Shallow donor inside core/shell spherical nanodot: Effect of nanostructure size and dielectric environment on energy spectrum (2017) (11)
Linear and nonlinear optical properties of donors inside a CdSe/ZnTe core/shell nanodot: Role of size modulation (2019) (11)
First-principles investigation on the phase stability and chemical bonding of mInSb⋅nInTe phase-change random alloys (2010) (11)
Influence of Kubas-type interaction of B–Ni codoped graphdiyne with hydrogen molecules on desorption temperature and storage efficiency (2020) (11)
In Search of Flexible Molecular Wires with Near Conformer-Independent Conjugation and Conductance: A Computational Study (2014) (11)
Theoretical evidence of a superconducting transition in doped silicon and germanium driven by a variation of chemical composition (2008) (11)
Elastic properties of iron-rich hcp Fe–Mg alloys up to Earth's core pressures (2008) (11)
Multifunctional ammonium fuel cell using compost as a novel electro-catalyst (2018) (11)
Influence of Si doping on optical properties of wurtzite GaN (2001) (11)
A theoretical study of the hysteresis behaviors of a transverse spin-1/2 Ising nanocube (2016) (10)
Crystallographic phase transitions in actinide metals as a function of pressure (1993) (10)
Electrical and thermal transport properties of Fe–Ni based ternary alloys in the earth's inner core: An ab initio study (2020) (10)
Lithium transport investigation in LixFeSiO4: A promising cathode material (2013) (10)
Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li–S Batteries (2020) (10)
Hysteresis loops and dielectric properties of compositionally graded (Ba,Sr)TiO3 thin films described by the transverse Ising model (2016) (10)
Electronic Structure from First-Principles of LiBH(4)center dot NH(3), Sr(NH(2)BH(3))(2), and Li(2)Al(BH(4))(5)center dot 6NH(3) for Hydrogen Storage Applications (2011) (10)
Mechano-switching devices from carbon wire-carbon nanotube junctions (2012) (10)
Molecular dynamics study of amorphous Ga-doped In2O3: A promising material for phase change memory devices (2013) (10)
Ab initio calculations of the elastic properties of ferropericlase Mg1-xFexO (x <= 0.25) (2007) (10)
Electronic structure and metalization of a silane-hydrogen system under high pressure investigated using density functional and GW calculations (2010) (10)
High-temperature ferromagnetism in Cu-doped GaP by SQUID magnetometry and ferromagnetic resonance measurements (2006) (10)
Tunning Hydrogen Storage Properties of Carbon Ene–Yne Nanosheets through Selected Foreign Metal Functionalization (2020) (10)
Structural and Vibrational Properties of Layered Data Storage Material : Ge2Sb2Te5 (2013) (10)
Optical and electronic properties of nanosized BiTaO4 and BiNbO4 photocatalysts: Experiment and theory (2014) (10)
Dynamic Magnetic Properties of a Mixed Spin Ising Double-Walled Ferromagnetic Nanotubes: A Dynamic Monte Carlo Study (2017) (10)
Pure and Li-doped NiTiH: Potential anode materials for Li-ion rechargeable batteries (2013) (10)
Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors. (2022) (10)
Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst (2020) (10)
Two-Dimensional Nitrogenated Holey Graphene (C2N) Monolayer Based Glucose Sensor for Diabetes Mellitus (2021) (10)
Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications (2021) (10)
Lithium-functionalized boron phosphide nanotubes (BPNTs) as an efficient hydrogen storage carrier (2021) (10)
Ab initio molecular dynamics study of the hydrogen-deuterium exchange in bulk lithiumborohydride (LiBH4) (2009) (10)
Li + ion conductivity and diffusion mechanism in aLi 3 N and bLi 3 N (2010) (9)
Molecular nanoinformatics approach assessing the biocompatibility of biogenic silver nanoparticles with channelized intrinsic steatosis and apoptosis (2021) (9)
Tuning the binding energy of on-center donor in CdSe/ZnTe core/shell quantum dot by spatial parameters and magnetic field strength (2017) (9)
HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study (2020) (9)
High pressure-induced distortion in face-centered cubic phase of thallium (2016) (9)
Mechanism for the κ-Al 2 O 3 to the α-Al 2 O 3 transition and the stability of κ-Al 2 O 3 under volume expansion (2000) (9)
Calculated electronic and optical properties of a graphite intercalation compound (1997) (9)
Ferromagnetism in CdOX (X = Mn and N) with and without intrinsic point defects: A density functional theory (2013) (9)
Improvement in the desorption of H2 from the MgH2 (1 1 0) surface by means of doping and mechanical strain (2014) (9)
ELECTRONIC STATES IN INTERCALATION MATERIALS STUDIED BY ELECTROCHEMICAL TECHNIQUES (2006) (9)
Nanolayered MAX Phases from Ab Initio Calculations (2008) (9)
On the dynamical stability and metallic behavior of YH3 under pressure (2009) (9)
Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study (2020) (9)
Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials (2014) (9)
An electrostatic deceleration lens for highly charged ions. (2010) (9)
Electronic structure, mechanical and optical properties of In2O3 with hybrid density functional (HSE06) (2013) (9)
A comparative theoretical investigation of optoelectronic and mechanical properties of KYS2 and KLaS2 (2020) (9)
2D g-C3N4 monolayer for amino acids sequencing (2020) (9)
Rectifying behavior in twisted bilayer black phosphorus nanojunctions mediated through intrinsic anisotropy (2020) (9)
Exploring the Possibility of β‐Phase Arsenic‐Phosphorus Polymorph Monolayer as Anode Materials for Sodium‐Ion Batteries (2020) (9)
Effect of Charge Injection on the Conducting Filament of Valence Change Anatase TiO2 Resistive Random Access Memory Device. (2021) (9)
Defect formations and pH-dependent kinetics in kröhnkite Na2Fe(SO4)2·2H2O based cathode for sodium-ion batteries: Resembling synthesis conditions through chemical potential landscape (2019) (9)
New Class of Molecular Conductance Switches Based on the [1,3]-Silyl Migration from Silanes to Silenes (2013) (9)
Antimonene Allotropes α- and β-Phases as Promising Anchoring Materials for Lithium–Sulfur Batteries (2021) (9)
Study of electronic and optical properties of BiTaO4 for photocatalysis (2012) (9)
Absence of a pressure-induced structural phase transition in Ti3Al up to 25 GPa - art. no. 024106 (2000) (9)
High-pressure crystal structure studies of Fe, Ru and Os (2004) (9)
Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteries. (2017) (9)
Dehydrogenation associated with Ti catalyst in sodium alanate (2010) (9)
Tuning electronic transport properties of zigzag graphene nanoribbons with silicon doping and phosphorus passivation (2018) (9)
Dehydrogenation associated with Ti catalyst in sodium alanate (2010) (9)
Magnetic properties of a ferromagnetic thin film with four spin interaction: A Monte Carlo simulation study (2013) (9)
Electric Field-Modulated Charge Transfer in Geometrically Tailored MoX2/WX2 (X = S, Se) Heterostructures (2021) (9)
Electronic structure of platinum at ultrahigh pressure (1994) (9)
Magnetic Properties of a Transverse Ising Nanoparticle (2015) (9)
Anomalous temperature dependence of elastic constant c44 in V, Nb, Ta, Pd, and Pt (2010) (8)
Enhancing energy storage efficiency of lithiated carbon nitride (C7N6) monolayers under co-adsorption of H2 and CH4 (2021) (8)
Dielectric Properties and Hysteresis Loops of a Ferroelectric Nanoparticle System Described by the Transverse Ising Model (2014) (8)
Life Insurance in India (1999) (8)
Hybrid density functional and molecular dynamics study of promising hydrogen storage materials : Double metal amidoboranes and metal amidoborane ammoniates (2012) (8)
Defective and doped aluminum nitride monolayers for NO adsorption: Physical insight (2020) (8)
High-capacity reversible hydrogen storage properties of metal-decorated nitrogenated holey graphenes (2022) (8)
Some hysteresis loop features of 2D magnetic spin-1 Ising nanoparticle: shape lattice and single-ion anisotropy effects (2017) (8)
Two-Dimensional Bismuthene Nanosheets for Selective Detection of Toxic Gases (2022) (8)
Theoretical high-pressure studies of Cs metal (2000) (8)
High pressure, mechanical, and optical properties of ZrW2O8 (2011) (8)
High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus (2021) (8)
EXPORT INCENTIVES IN INDIA WITHIN WTO FRAMEWORK (2001) (8)
Origin of p-type conductivity in layered nGeTe·mSb_{2}Te_{3} chalcogenide semiconductors (2014) (8)
Hybrid exchange-correlation functional study of the structural, electronic, and mechanical properties of the MAX phases (2011) (8)
High pressure driven superconducting critical temperature tuning in Sb2Se3 topological insulator (2016) (8)
Optical properties of Ti 3 SiC 2 and Ti 4 AlN 3 (2017) (8)
High temperature-mediated rocksalt to wurtzite phase transformation in cadmium oxide nanosheets and its theoretical evidence. (2019) (8)
Anisotropic distortion and Lifshitz transition in alpha-Hf under pressure (2017) (8)
Modulation of 2D GaS/BTe vdW heterostructure as an efficient HER catalyst under external electric field influence (2021) (8)
Investigation of a core/shell Ising nanoparticle: Thermal and magnetic properties (2016) (8)
Ab initio molecular dynamics study of the hydrogen diffusion in sodium and lithium hydrides (2009) (8)
Electrical resistivity, MNM transition and band-gap narrowing of cubic GaN : Si (2002) (8)
Electron transport in NH3/NO2 sensed buckled antimonene (2018) (8)
Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries (2022) (8)
New type of possible high-pressure polymorphism in NiAs minerals in planetary cores (2013) (8)
Theoretical and experimental study of the incorporation of tobramycin and strontium-ions into hydroxyapatite by means of co-precipitation (2014) (8)
Diverse structural and electronic properties of pentagonal SiC2 nanoribbons: A first-principles study (2021) (8)
Route to high-[Formula: see text] superconductivity of [Formula: see text] via strong bonding of boron-carbon compound at high pressure. (2020) (8)
Reduction of the sintering temperature and dielectric loss of the CCTO ceramic by doping tellurite glass (2020) (8)
On the stability of single-walled carbon nanotubes and their binding strengths (2012) (8)
Bain Deformation Mechanism and Lifshitz Transition in Magnesium under High Pressure (2020) (8)
Detector system for the study of low energy heavy ion reactions using kinematic coincidence technique (2014) (8)
Ab initio and classical molecular dynamics of neon melting at high pressure (2007) (8)
Pressure-induced phase transitions of KNbO3 (2002) (8)
Bromination-induced stability enhancement with a multivalley optical response signature in guanidinium [C(NH2)(3)](+)-based hybrid perovskite solar cells (2017) (7)
MN+1AXN(M=Ti,A=Al,X=H) phase class materials with hydrogen: Ti4AlH3 and Ti3AlH2 (2010) (7)
High-temperature superconductor of sodalite-like clathrate hafnium hexahydride (2021) (7)
Two-Dimensional Pentagraphyne as a High-Performance Anode Material for Li/Na-Ion Rechargeable Batteries (2022) (7)
Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells (2022) (7)
BC(3) sheet functionalized with lithium-rich species emerging as a reversible hydrogen storage material. (2015) (7)
Stability of a new cubic monoxide of Thorium under pressure (2015) (7)
Theoretical confirmation of the high-pressure orthorhombic phase in strontium (1998) (7)
Carbon Nitride Monolayers as Efficient Immobilizers toward Lithium Selenides: Potential Applications in Lithium–Selenium Batteries (2021) (7)
Enhanced overall water splitting under visible light of MoSSe∣WSSe heterojunction by lateral interfacial engineering (2021) (7)
Electronic and optical properties of InP (1997) (7)
Roles of Optical Phonons and Logarithmic Profile of Electron-Phonon Coupling Integration in Superconducting Sc0.5Y0.5H6 Superhydride Under Pressures (2022) (7)
Manipulating carriers' spin polarization in the Heusler alloy Mn2CoAl (2015) (7)
Orbital hybridization-induced band offset phenomena in NixCd1-xO thin films. (2019) (7)
Exploring pristine and Li-doped Mg2NiH4 compounds with potential lithium-storage properties: Ab initio insight (2018) (7)
Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications (2021) (7)
Hysteresis loop behaviors of a decorated double-walled cubic nanotube (2017) (7)
Theoretical high-pressure studies of caesium hydride (1998) (7)
An investigation of the factors that dictate the preferred orientation of lexitropsins in the minor groove of DNA. (2019) (7)
The Magnetic Properties of the Mixed Ferrimagnetic Ising System with Random Crystal Field (2017) (7)
Thermodynamic Properties of the Core/Shell Antiferromagnetic Ising Nanocube (2015) (7)
Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS3 (A = Mg, Ca, Sr and Ba) under pressure (2020) (7)
Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS3 (A = Mg, Ca, Sr and Ba) under pressure (2020) (7)
First-Principles Study of Nucleic Acid Bases Physisorbed on Graphene (2007) (7)
HYTAR: A HYbrid Telescope ARray detection system for heavy ion nuclear reactions around Coulomb barrier (2018) (7)
Local structure and electronic–spin transition of Fe-bearing MgSiO3 perovskite under conditions of the Earth's lower mantle (2008) (7)
Impact of stacking on the optoelectronic properties of 2D ZrS2/GaS heterostructure (2020) (7)
Investigation on Ge5−xSbxTe5 phase-change materials by first-principles method (2010) (7)
High exothermic dissociation in van der Waals like hexagonal two dimensional nitrogene from first–principles molecular dynamics (2020) (7)
Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage (2012) (7)
8-16-4 graphyne: Square-lattice two-dimensional nodal line semimetal with a nontrivial topological Zak index (2021) (7)
Energetic and structural analysis of N2H4BH3 inorganic solid and its modified material for hydrogen storage (2013) (7)
A sub 20 nm metal-conjugated molecule junction acting as a nitrogen dioxide sensor. (2019) (6)
A study of electron momentum density and charge transfer in W-Cu system (2009) (6)
Functionalization and Defect-Driven Water Splitting Mechanism on a Quasi-Two-Dimensional TiO2 Hexagonal Nanosheet (2019) (6)
Oxygen- and nitrogen-chemisorbed carbon nanostructures for Z-scheme photocatalysis applications (2012) (6)
Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene (2020) (6)
Crafting ferromagnetism in Mn-doped MgO surfaces with p-type defects (2014) (6)
Structural and magnetic properties of FeHx (x=0.25; 0.50; 0.75) (2006) (6)
Ab initio study of antisite defective layered Ge2Sb2Te5 (2012) (6)
Structural stability, mechanical, electronic and optical behaviour of RbXS2 (X = Y and La) under high pressure: A first-principle study (2020) (6)
Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer (2020) (6)
Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium (2011) (6)
Single-gap multi-harmonic buncher for NSC pelletron (1999) (6)
Thermodynamic properties at the Earth's core conditions and the shock-reduced isotherm of iron: a first-principles study (2002) (6)
Hydrogen storage properties of the pseudo binary laves phase (Sc1-xZrx)(Co1-yNiy)(2) system (2013) (6)
Monte Carlo Study of Long-Range Interactions of a Ferroelectric Bilayer with Antiferroelectric Interfacial Coupling (2013) (6)
A new, layered monoclinic phase of Co3O4 at high pressure. (2015) (6)
Hydrogenic donor in a CdSe/CdS quantum dot: Effect of electric field strength, nanodot shape and dielectric environment on the energy spectrum (2018) (6)
Molecules versus Nanoparticles: Identifying a Reactive Molecular Intermediate in the Synthesis of Ternary Coinage Metal Chalcogenides. (2020) (6)
Phase stability and superconductivity of strontium under pressure (2012) (6)
Structural phase transition and metallization in compressed SrC2 (2014) (6)
Internal vibrations of the Li(NH3)4+ complex analyzed from ab initio, density functional theory, and the classical spring network model. (2008) (6)
Rashba Triggered Electronic and Optical Properties Tuning in Mixed Cation–Mixed Halide Hybrid Perovskites (2019) (6)
Stainless steel phase detector for the 15 UD Pelletron at Nuclear Science Centre (1995) (6)
The relationship between interlayer spacing and magnetic ordering in gadolinium (2000) (6)
Erratum: Optical properties of graphite from first-principles calculations [Phys. Rev. B55, 4999 (1997)] (1997) (6)
Erratum: Anomalous fcc crystal structure of thorium metal [Phys. Rev. Lett. 75, 280 (1995)] (1995) (6)
Modeling and gradient pattern analysis of irregular SFM structures of porous silicon (2006) (6)
Unusual Room Temperature Ferromagnetism in Bulk Sintered GaP Doped with Copper (2007) (6)
Theoretical investigation of the structural, electronic, and thermodynamic properties of CdS1-xSex alloys (2018) (6)
Influence of Sodium Iodide doped polypyrrole on green synthesized aluminum doped ZnO for the enhanced charge separation at the interface (2020) (6)
Transport coefficients in diamond from ab-initio calculations (2013) (6)
TM dopant-induced H-vacancy diffusion kinetics of sodium-lithium alanates: Ab initio study for hydrogen storage improvement (2022) (6)
Elucidating the Reaction Pathway of Crystalline Multi-metal Borides for Highly Efficient Oxygen-Evolving Electrocatalysts (2022) (6)
Electronic structure and magnetic properties of lithium manganese spinels (2003) (6)
Room-temperature conversion of Cu2-xSe to CuAgSe nanoparticles to enhance the photocatalytic performance of their composites with TiO2. (2020) (6)
New Concept on Photocatalytic Degradation of Thiophene Derivatives: Experimental and DFT Studies (2018) (6)
High pressure structural phase transition in zircon (ZrSiO4) (2008) (6)
Improved Adsorption and Migration of Divalent Ions Over C4N Nanosheets: Potential Anode for Divalent Batteries (2020) (5)
Fermi surface of the noble metals (1989) (5)
From Monolayers to Nanotubes: Toward Catalytic Transition-Metal Dichalcogenides for Hydrogen Evolution Reaction (2021) (5)
Electronic structure of a thermoelectric material : CsBi4Te6 (2008) (5)
Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage (2019) (5)
Hybrid-Functional Study of Native Defects and W/Mo-Doped in Monoclinic-Bismuth Vanadate (2019) (5)
Electronic charge transport through ZnO nanoribbons (2014) (5)
Recombination energy for negatively charged excitons inside type-II core/shell spherical quantum dots (2018) (5)
Examination of the Magnetic Properties of the Triangular Type Mixed spin-(1/2, 1) Nanowire (2020) (5)
Atomistic study of promising catalyst and electrode material for memory capacitors: Platinum oxides (2013) (5)
Theoretical Prediction of a Bi-Doped β-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting (2021) (5)
Role of a uniform magnetic field on the energy spectrum of a single donor in a core/shell spherical quantum dot (2019) (5)
Electronic structure of boron doped diamond: An x-ray spectroscopic study (2013) (5)
First principles study of C diffusion in WC/W interfaces observed in WC/Co tools after Ti-alloy machining (2019) (5)
Pressure-induced change of effective Coulomb interaction in superconducting yttrium (2010) (5)
MXene binder stabilizes pseudocapacitance of conducting polymers (2021) (5)
Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis. (2022) (5)
C60-mediated hydrogen desorption in Li–N–H systems (2012) (5)
Application of germanene monolayers as efficient anchoring material to immobilize lithium polysulfides in Li-S batteries (2021) (5)
Polypeptoid Material as an Anchoring Material for Li–S Batteries (2021) (5)
Exploring the Degradation Behavior of Ce-Monazite in Water Solution through Adsorption and Penetration Kinetics (2020) (5)
A Comparison Between Hybrid Functional, GW Approach and the Bethe Salpether Equation : Optical Properties of High Pressure Phases of TiO2 (2014) (5)
Phase diagrams of a transverse cubic nanowire with diluted surface shell (2016) (5)
High-pressure structural phase transitions in RuO2 and its geophysical implications (2001) (5)
Design of Continuous Transport of the Droplet by the Contact-Boiling Regime. (2021) (5)
Electronic structure and optical properties of solid C-60 (2009) (5)
The magnetic properties and hysteresis behaviors of the mixed spin-(1/2,1) Ferrimagnetic nanowire (2017) (5)
Intrinsic atomic interaction at molecular proximal vicinity infer cellular biocompatibility of antibacterial nanopepper. (2021) (5)
Development and test of 2.45 GHz microwave ion source based intense ion beam experimental facility (2016) (5)
HYDROGEN STORAGE ENHANCEMENT VIA TRANSITION METAL DECORATION ON METAL ORGANIC FRAMEWORKS: A FIRST-PRINCIPLES STUDY (2012) (5)
Defect-induced strong ferromagnetism in Cr-doped In2O3 from first-principles theory (2010) (5)
Government Health Spending in India: Who Will Fund the Target of 2.5 Per Cent of GDP? (2019) (5)
Acknowledgment of Reviewers, 2016 (2016) (5)
Electronic structure of a thermoelectric material : CsBi4Te6 (2008) (5)
Resonant inelastic soft X-ray scattering at hollow lithium states in solid LiCl (2004) (5)
Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer (2021) (5)
Resonant inelastic soft x-ray scattering at double core excitations in solid LiCl (2006) (4)
Ab Initio Screening of Doped Mg(AlH4)2 Systems for Conversion-Type Lithium Storage (2019) (4)
Structural characterization of amorphous YCrO3 from first principles (2012) (4)
MD study of C diffusion in WC/W interfaces observed in cemented carbides (2019) (4)
Exotic Magnetic and Electronic Properties of Layered CrI3 Single Crystals Under High Pressure (2021) (4)
HfS 2 and TiS 2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study (2020) (4)
Binding energy of an exciton in a GaN/AlN nanodot: Role of size and external electric field (2019) (4)
Thermodynamic properties of MgO, Be, and W: a simplified computational approach (2002) (4)
Alloying in an Intercalation Host: Metal Titanium Niobates as Anodes for Rechargeable Alkali-Ion Batteries. (2018) (4)
High pressure phase determination and electronic properties of lithiumamidoborane (2012) (4)
Belonoshko, Ahuja, and Johansson Reply: (2002) (4)
The unique high-pressure behavior of curium probed further using alloys (2007) (4)
Progress and challenges in layered two-dimensional hybrid perovskites (2022) (4)
Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer (2022) (4)
First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer (2022) (4)
Recent Advancements in Nontoxic Halide Perovskites: Beyond Divalent Composition Space (2021) (4)
Organic Batteries: the Route Toward Sustainable Electrical Energy Storage Technologies (2021) (4)
Theoretical investigation of structural, electronic and optical properties of (BeS)1/(BeSe)1, (BeSe)1/(BeTe)1 and (BeS)1/(BeTe)1 superlattices under pressure (2018) (4)
H-H interaction and structural phase transition in Ti3SnHx (2002) (4)
Electronic and optical properties of FeS2 and CoS2 (1998) (4)
Theoretical prediction of a novel aluminum nitride nanostructure: Atomistic exposure (2019) (4)
Electronic structure and lattice dynamics of CaPd3B studied by first-principles methods (2006) (4)
Mapping the sodium intercalation mechanism, electrochemical properties and structural evolution in non-stoichiometric alluaudite Na2+2δFe2−δ(SO4)3 cathode materials (2019) (4)
Carbides-anti-perovskites Mn3(Sn, Zn)C: Potential candidates for an application in magnetic refrigeration (2020) (4)
The Role of Charge-Charge Correlations and Covalent Bonding in the Electronic Structure of Adsorbed C-60: C-60/A1 (2010) (4)
Rare earth functionalization effect in optical response of ZnO nano clusters (2016) (4)
Theory of the magnetic anisotropy of Gd metal (2004) (4)
Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ2 (Q = S, Se) monolayer (2022) (4)
Bifunctional Catalytic Activity of 2D Boron Monochalcogenides BX (X = S, Se, Te) (2022) (4)
Electronic structure and surface structure of Cu2S nanorods from polarization dependent X-ray absorption spectroscopy (2006) (4)
Charge transfer driven interaction of CH4, CO2 and NH3 with TiS2 monolayer: Influence of vacancy defect (2020) (4)
Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer. (2020) (4)
Magnetic behaviors of a transverse spin-1/2 Ising cubic nanowire with core/shell structure (2017) (4)
LETTER TO THE EDITOR: Precise solution for H-point oscillation: Mo, Na, and Fe (2002) (4)
Effect of band filling on the pressure-induced structural transition in Mo-Re alloys (2002) (4)
Studies of hypro-mellose (HPMC) functionalized ZnS:Mn fluorescent quantum dots (2016) (4)
Fermi Surface and Mass Enhancement Factor for Niobium (1990) (4)
Magnetoresistance and Hall effect measurements of Ni to 6 GPa (2005) (4)
Structural phase transitions in heavy alkali metals under pressure. (2004) (3)
Temperature-Dependent Cationic Doping-Driven Phonon Dynamics Investigation in CdO Thin Films Using Raman Spectroscopy (2020) (3)
Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2. (2021) (3)
Hexagonal Boron Nitride Sheet Decorated by Polylithiated Species for Efficient and Reversible Hydrogen Storage (2013) (3)
Magnetic order and phase diagram of magnetic alloy system: MgxNi1–xO alloy (2017) (3)
Evidence of a medium-range ordered phase and mechanical instabilities in strontium under high pressure (2012) (3)
Local electrocatalytic activity of PtRu supported on nitrogen doped carbon nanotubes towards methanol oxidation by scanning electrochemical microscopy (2021) (3)
The effect of morphology and confinement on the high-pressure phase transition in ZnO nanostructure (2015) (3)
Defect Thermodynamics in Non-stoichiometric Alluaudite-based Polyanionic Materials for Na-ion Batteries. (2019) (3)
Advanced Engineering Materials and Modeling (2016) (3)
Structure behavior and equation of state (EOS) of Ni2P and (Fe1 − x Nix)2P (allabogdanite) from First-principles calculations (2010) (3)
Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release (2017) (3)
Design, development and power test of a spiral buncher RF cavity for the high current injector at IUAC (2020) (3)
Thermal lens and photoacoustic spectroscopy to determine the thermo-optical properties of semiconductors (2005) (3)
Magnetoresistance and Hall-effect measurements of Ni thin films (2005) (3)
Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure. (2018) (3)
Impact of CBHI Schemes on Access to Healthcare: Evidence from India 1 (2008) (3)
Theoretical prediction of the Cmca phase in Ge under high pressure (2001) (3)
Optical properties of rhodamine 6G-doped TiO$_2$ sol-gel films (2005) (3)
Critical behavior of the resistivity of GaMnAs near the Curie temperature (2017) (3)
Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study (2021) (3)
Cobalt tetraphosphate as an efficient bifunctional electrocatalyst for hybrid sodium-air batteries (2021) (3)
Equation of state (EOS) and collapse of magnetism in Iron-rich meteorites at high pressure by first-principles calculations (2010) (3)
Superalkali functionalized two-dimensional haeckelite monolayers: A novel hydrogen storage architecture (2022) (3)
Spin-entropy induced thermopower and spin-blockade effect in CoO (2019) (3)
Revisiting Mg-Mg2Ni System from Electronic Perspective (2017) (3)
Dissociation of air pollutants on the uniform surface of pentagonal BeP2 (2021) (3)
An ab-initio study of (Mn,Al) doped ZnO including strong correlation effects (2012) (3)
Role of relativity in high-pressure phase transitions of thallium (2017) (3)
First principles study of structural, mechanical and electronic properties of the ternary alkali metal oxides KNaO and RbNaO (2018) (3)
Large-Scale Fabrication of Wettability-Controllable Coatings for Optimizing Condensate Transfer Ability. (2021) (3)
Hole induced Jahn Teller distortion ensuing ferromagnetism in Mn–MgO: bulk, surface and one dimensional structures (2014) (3)
Ab initio investigation on the phase stability of Ti3SiC2, Ti3Si0.5Ge0.5C2 and (2006) (3)
Mechanistic Understanding of the Interactions and Pseudocapacitance of Multi‐Electron Redox Organic Molecules Sandwiched between MXene Layers (2021) (3)
Strain-mediated ferromagnetism and low-field magnetic reversal in Co doped monolayer [Formula: see text]. (2022) (3)
2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications (2022) (3)
Theoretical investigation of the electronic and magnetic properties of Zn (Fe, Co) Se: Ab initio calculations and Monte Carlo simulations (2019) (3)
Reaction coordinate mapping of hydrogen evolution mechanism on Mg3N2 monolayer (2020) (3)
Exploring the Full Potential of Functional Si2BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery (2021) (3)
Electronic and optical properties of a structural defect in 2D MgF2 monolayer (2020) (3)
Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses (2022) (3)
Erratum: Theory of exciton pair states and their nonlinear optical properties in semiconductor quantum dots [Phys. Rev. B55, 5153 (1997)] (1997) (3)
Exploring the relationship between Ln leaching and Ln-O binding energy in monazite (Nd, Sm, Eu) (2021) (3)
Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight (2019) (3)
High‐Pressure Study of Titanium Carbide. (1999) (2)
Nanoelectrodes: Enhanced DNA Sequencing Performance Through Edge‐Hydrogenation of Graphene Electrodes (Adv. Funct. Mater. 14/2011) (2011) (2)
Electronic and optical properties of rutile titanium dioxide (2004) (2)
Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes (2022) (2)
Ab initio study of the chemical bonding and mechanical properties of Li2SiZn (2006) (2)
Phase stability and electronic structure of Si2Sb2Te5 phase-change material (2010) (2)
Semiconducting phase of hafnium dioxide under high pressure: a theoretical study by quasi-particle GW calculations (2021) (2)
Hydrogen Desorption in High Pressure Phases of MgH2: a Density Functional Theory Based Study (2006) (2)
Prominent Electrode Material for Na-, K-, and Mg-ion Batteries: 2D β-Sb Monolayer (2022) (2)
Ab initio and classical molecular dynamics calculations of the high-pressure melting of Ne (2008) (2)
Emerging piezochromism in transparent lead free perovskite Rb3X2I9 (X = Sb, Bi) under compression: A comparative theoretical insight (2020) (2)
Effects of Atorvastatin on T‐Cell Activation and Apoptosis in Systemic Lupus Erythematosus and Novel Simulated Interactions With C‐Reactive Protein and Interleukin 6 (2021) (2)
Mechanical and electronic properties of van der Waals layered hcp PdH2 (2020) (2)
Role of correlation effects in the superconducting material: InV6S8 (2011) (2)
Route to high-\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$T_{c}$$\end{document}Tc superconductivity of \documentcl (2020) (2)
Sunet al.Reply (2010) (2)
Mechanism of formaldehyde and formic acid formation on (101)-TiO2@Cu4 systems through CO2 hydrogenation (2021) (2)
Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations (2021) (2)
Magnetic properties of a diluted transverse spin-1 Ising nanocube with a longitudinal crystal-field (2016) (2)
ANISOTROPIC DIELECTRIC RESPONSE OF FERROMAGNETIC COBALT (1995) (2)
Microinsurance for the informal economy workers in India (2006) (2)
Disease burden in urban India. (2010) (2)
Calculated Hugoniot Curves of Porous Metal: Copper, Nickel, and Molybdenum (2002) (2)
Furtherance of the material-based hydrogen storage based on theory and experiments (2023) (2)
Effect of non-local corrections to the spin density functional theory for the Fermi surface of ferromagnetic nickel (1994) (2)
Structural flyby characterization of nanoporosity (2004) (2)
Insights in the electronic structure and redox reaction energy in LiFePO4 battery material from an accurate Tran-Blaha modified Becke Johnson potential (2015) (2)
Nonlinear optical characteristics of an exciton in a GaSb-capped InSb heterodot: role of size control (2020) (2)
Spin-dependent conductance in nonmagnetic InGaAs asymmetric double barrier devices (2004) (2)
Chemical Bonding of Unique CO on Fe(100) (2018) (2)
Nitrogen-Containing Gas Sensing Properties of 2-D Ti2N and Its Derivative Nanosheets: Electronic Structures Insight (2021) (2)
First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al60N60 Nanoclusters (2020) (2)
Electronic Bandstructure Modulation of MoX2/ZnO(X:S,Se) Heterostructure by Applying External Electric Field.† (2022) (2)
EXPORT INCENTIVES IN BRAZIL AND KOREA WITHIN THE WTO FRAMEWORK (2002) (2)
Effect of pressure on the structure stability, electronic structure and band gap engineering in Zn16O1S15 (2018) (2)
EXPORT INCENTIVES IN BRAZIL AND KOREA WITHIN THE WTO FRAMEWORK (2002) (2)
Strain-mediated Ferromagnetism and Low-field Magnetic Reversal in Co Doped Monolayer W S2 (2021) (2)
Inertial phase separation in rotating self-gravitating media (2004) (2)
Structural, elastic, electronic and magnetic properties of Ni2MnSb, Ni2MnSn and Ni2MnSb0.5Sn0.5 magnetic shape memory alloys (2020) (2)
Molecular Electronics Devices (2018) (2)
Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS2 (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations (2022) (2)
Studies on the effect of the axial magnetic field on the x-ray bremsstrahlung in a 2.45 GHz permanent magnet microwave ion source. (2014) (2)
Correlation between reduced dielectric loss and charge migration kinetics in NdFeO3-modified Ba0.7Sr0.3TiO3 ceramics (2021) (2)
Probing the electronic, optical and transport properties of halide double perovskites Rb2InSb(Cl,Br)6 for solar cells and thermoelectric applications (2022) (2)
Probing temperature-induced ordering in supersaturated Ti-1 (-) xAlxN coatings by electronic structure (2014) (2)
Design Validation of a Chopping and Deflecting System for the High Current Injector at IUAC (2019) (2)
Theoretical investigation on thermodynamic properties of ZnO1−xTex alloys (2017) (2)
Dehydrogenation from 3 d-transition-metal-doped NaAlH 4 : Prediction of catalysts (2017) (2)
Metallic one-dimensional heterostructure for gas molecule sensing (2021) (2)
Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid–liquid interfaces (2021) (2)
Stationary and dispersive features in resonant inelastic soft X-ray scattering at the Ge 3p resonances (2009) (2)
Distortions and stabilization of simple primitive calcium at high pressure and low temperature (2010) (1)
Pt Nanoparticles on Vertically Aligned Large-Area MoS2 Flakes for Selective H2 Sensing at Room Temperature (2023) (1)
Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions (2022) (1)
Elastic properties of Mg(1-x)AlxB2 from first principles theory (2004) (1)
Development of a time of flight spectrometer based on position sensitive multi-wire proportional counters for fission fragment mass distribution studies. (2021) (1)
Investigation of Nd 3+ incorporation in Ce‐Rhabdophane: Insight from structural flexibility and occupation mechanism (2022) (1)
Stability of and conduction in single-walled Si$_2$BN nanotubes (2022) (1)
Theoretical study of the high-pressure orthorhombic TlI-type phase in NaBr and NaI - art. no. 092102 (2001) (1)
High-Pressure Phase Transition of ZnO Nanorods Using Density Functional Theory (2014) (1)
Thermophysical properties of Helium and Hydrogen mixtures under high pressure predicted by ab-initio calculations: implications for Saturn and Jupiter planets (2021) (1)
Carbon Nanotube Growth Mechanisms (2007) (1)
Erratum: Mean‐field potential approach to the quasiharmonic theory of solids (2004) (1)
The impact of system restriction in molecular dynamics applied to the melting of Ne at high pressure (2008) (1)
Fermi surface properties of platinum (1991) (1)
Fast DNA sequencing via transverse differential conductance (2010) (1)
Two-Dimensional Perovskite/HfS2 van der Waals Heterostructure as an Absorber Material for Photovoltaic Applications (2022) (1)
Fermi surface characteristics and enhancement factors for tantalum (1992) (1)
Suitable Electrode Materials for Hybrid Capacitors (2021) (1)
First Principles Simulations of Phase Stability in Stoichiometric and Doped LiMnO 2 (2001) (1)
Coexisting commensurate and incommensurate charge ordered phases in CoO (2021) (1)
Promising optical characteristics of zinc peroxide from first-principles investigation (2017) (1)
Photoacoustic and transmission studies of SiC polytypes (2003) (1)
Composition dependent tuning of electronic and magnetic properties in transition metal substituted Rock-salt MgO (2019) (1)
Efficient CO2 utilization and sustainable energy conversion via aqueous Zn-CO2 batteries (2023) (1)
Trans-polyacetylene Based Organic Spin Valve for a Multifunctional Spin-Based Device: A First Principle Analysis (2022) (1)
Promise and reality of organic electrodes from materials design and charge storage perspective (2022) (1)
Ab-initio calculations of the optical and magnetic properties of erbium silicide ErSi2 (2009) (1)
Hoop compression driven instabilities in spontaneously formed multilayer graphene blisters over a polymeric substrate (2022) (1)
Prediction of huge magnetic anisotropies in 5d transition metallocenes (2017) (1)
DNA Sequencing with nanopore-embedded bilayer-graphene nanoelectrodes (2010) (1)
A new high-pressure phase of silica (1996) (1)
2D monolayer boron sulfide as an efficient material for optical nanodevices (2020) (1)
Hysteresis Behavior and Pyroelectric Properties of Multi-Surface Ferroelectric Thin Films (2015) (1)
Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules. (2021) (1)
First-principles calculations into LiAl(NH2)4 and its derivative hydrides for potential sodium storage (2020) (1)
2D Dumbbell Silicene as a High Storage Capacity and Fast Ion Diffusion Anode for Li-Ion Batteries. (2022) (1)
Optical Absorption of Large Band-Gap Sb x Bi 1- x I 3 Alloys (2002) (1)
Unsaturated surface in CO saturation (2017) (1)
Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration (2020) (1)
The fermi surface properties of vanadium (1992) (1)
2D MgF2 nanosheet as a promising candidate for thermoelectric material (2020) (1)
Tuning the electronic, magnetic, and sensing properties of a single atom embedded microporous C3N6 monolayer towards XO2 (X = C, N, S) gases (2022) (1)
Transition Metal Substituted MoS2/WS2 van der Waals Heterostructure for Realization of Dilute Magnetic Semiconductors (2022) (1)
Fabrication of BP2T functionalized graphene via non-covalent π–π stacking interactions for enhanced ammonia detection (2021) (1)
Electronic Structure and High‐Pressure Behavior of Solids (2010) (1)
Introduction: Background of Computational and Experimental Investigations for Next-Generation Efficient Battery Materials (2021) (1)
H- and T-Li2O monolayers: Latest addition to 2D flatlands (2021) (1)
First-principles investigation of magnetic properties of V-doped MgO : bulk and (001) surface (2009) (1)
Mechanical stablity of TiO2 polymorphs under pressure: ab initio calculations (2008) (1)
Theoretical investigation of the pressure induced phase transition in EuCo_2$P$_2$ (2002) (1)
Asymmetry-Induced Redistribution in Sn(IV)–Ti(IV) Hetero-Bimetallic Alkoxide Precursors and Its Impact on Thin-Film Deposition by Metal–Organic Chemical Vapor Deposition (2021) (1)
Thermo-Physical Properties of Iron-Magnesium Alloys (2011) (1)
Establishment of a core outcome set for burn care research: development and international consensus (2022) (1)
Electronic structure and optical spectra of novel rechargeable lithium batteries (2004) (1)
Carbon-based Monochalcogenides for Efficient Solar and Heat Energy Harvesting (2022) (1)
Large pressure-induced magnetoresistance in a hybrid ferromagnet-semiconductor system: Effect of matrix modification on the spin-dependent scattering (2020) (1)
Low Temperature Elastic, Electronic and Transport Properties of Ti3SixGe1-xC2 Solid Soutions (2004) (1)
Shrimp-Turtle Decision in WTO (2002) (1)
Thermo-physical properties of body-centered cubic iron–magnesium alloys under extreme conditions (2011) (1)
Mechanical properties investigation on single-wall ZrO2 nanotubes: A finite element method with equivalent Poisson's ratio for chemical bonds (2018) (1)
Impurity effect in ultra-thin hydrogenated silicene and germanene . A first principles study (2015) (1)
Stabilizing superconductivity of ternary metal pentahydride [Formula: see text] via electronic topological transitions under high pressure from first principles evolutionary algorithm. (2022) (1)
Lattice dynamic stability and electronic structures of ternary hydrides La1−xYxH3via first-principles cluster expansion (2022) (1)
Export Subsidies: Theory, Evidence and the WTO Agreement on Subsidies (2004) (1)
A setup for probing collisions of highly charged ions with liquid droplets (2004) (1)
Pressure-induced order-disorder transitions in β-In2S3: an experimental and theoretical study of structural and vibrational properties. (2021) (1)
Poverty Reduction Through Self-Employment Programme In India: Interstate Performance (2009) (1)
Micro-Insurance for the Poor: Policy Choices (2016) (1)
Interplay of covalent bonding and correlation effects at molecule–metal contacts (2009) (1)
Formation and superconductivity of platinum hydride under pressure (2011) (1)
Strong optical excitation and high thermoelectric performance in 2D holey phosphorene monolayer (2022) (1)
Computational insights into the superior efficiency of Cs2AgGa(Cl,Br)6 double halide perovskite solar cells (2022) (1)
Pressure‐induced lattice‐dynamical stability and superconductivity of ternary pentahydride MgNiH5 (2022) (1)
Biaxial stress and functional groups (T = O, F, and Cl) tuning the structural, mechanical, and electronic properties of monolayer molybdenum carbide. (2022) (1)
Dissociation of Methanol and Acetylene by slow Highly Charged Ion Collision (2007) (1)
Optical properties of donor-triad cluster in GaAs and GaN (2002) (1)
Interaction of biological matter with nanomaterials: a first-principles approach (2007) (1)
Towards Developing Subsidy Disciplines under GATS (2005) (0)
in phtalocyanine controlled by H-H tautomerization: a potential two-terminal unimolecular electronic switch (2011) (0)
India's Experience With Subsidized Health Insurance for the Poor (2007) (0)
A theoretical model for the H-H interactions in metals (2001) (0)
An Investigation of Charge Transport Through sigma/pi-Conjugated Organosilicon Compounds (2010) (0)
Intrinsic Anisotropy Behavior of Iron Allotropes at the Earth's Inner Core Conditions (2012) (0)
Dielectric Properties and Hysteresis Loops of a Ferroelectric Nanoparticle System Described by the Transverse Ising Model (2014) (0)
Dynamic Magnetic Properties of a Mixed Spin Ising Double-Walled Ferromagnetic Nanotubes: A Dynamic Monte Carlo Study (2016) (0)
TECHNOLOGY TO ANALYSE CURRENT DENSITY EFFECT ON THERMAL ACTUATORS (2015) (0)
The Magnetic Properties of Multi-surface Transverse Ferroelectric Ising Thin Films (2014) (0)
Magnetic Properties of Diluted Magnetic Nanowire (2012) (0)
Thermodynamic Properties of the Core/Shell Antiferromagnetic Ising Nanocube (2015) (0)
Magnetic Properties of a Transverse Ising Nanoparticle (2014) (0)
Electronic, mechanical, and optical properties of BP nanotubes: A first-principles study (2023) (0)
Monte Carlo Study of Long-Range Interactions of a Ferroelectric Bilayer with Antiferroelectric Interfacial Coupling (2013) (0)
Examination of the Magnetic Properties of the Triangular Type Mixed spin-(1/2, 1) Nanowire (2019) (0)
Effect of Seeding Layers on Hysteresis Loops and Phase Transition of the Ferroelectric Thin Film (2015) (0)
The Magnetic Properties of the Mixed Ferrimagnetic Ising System with Random Crystal Field (2016) (0)
A Simulation of Various Piezo Materials for the Study of EM Stored Energy in Piezoelectric Actuator (2015) (0)
Outsourcing and job loss: A protectionist fallacy (2004) (0)
Phase diagrams of a transverse cubic nanowire with diluted surface shell (2016) (0)
Nonlinear optical characteristics of an exciton in a GaSb-capped InSb heterodot: role of size control (2020) (0)
Local structure and electronic-spin transition of Fe-bearing MgSiO perovskite up to the earth’s lower mantle conditions (2019) (0)
Preparation and dielectric properties of La doped NBCCTO ceramics (2022) (0)
Putative targeting by BX795 causes decrease in protein kinase C protein levels and inhibition of HSV1 infection. (2022) (0)
Metallic one-dimensional heterostructure for gas molecule sensing (2021) (0)
The High-Pressure Superconducting Phase of Arsenic (2018) (0)
Sensitive and selective detection of copper ions using low cost nitrogen doped carbon quantum dots as a fluorescent sensing plateform (2017) (0)
Quadra-Stable Dynamics of p53 and PTEN in the DNA Damage Response (2023) (0)
Stabilizing superconductivity of ternary metal pentahydride \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CaC (2022) (0)
Temperature stable dielectric properties of Mg2TiO4–MgTiO3–CaTiO3 Ceramics Over a Wide Temperature range (2022) (0)
First-principles calculations on superconductivity and H-diffusion kinetics in Mg–B–H phases under pressures (2022) (0)
Essays on insurance markets (2013) (0)
Optoelectronic properties of 2D van der Waals heterostructure As/PtS2 by first-principles calculations (2022) (0)
Eldfellite NaV(SO4)2 as a versatile cathode insertion host for Li-ion and Na-ion batteries (2022) (0)
Janus Ga2SeTe and In2SeTe nanosheets: Excellent photocatalysts for hydrogen production under neutral pH (2023) (0)
Unveiling the local structure of the amorphous metal Fe ( 1 − x ) Zr x combining first‑principles‑based simulations and modelling of EXAFS spectra (2023) (0)
Hydrogen-induced phase stability and phonon mediated-superconductivity in two-dimensional van der Waals Ti2C MXene monolayer. (2023) (0)
Determination and comparison of the electrical and thermal transport properties of BCC and FCC Fe–Ni based ternary alloys in the Earth’s inner core (2022) (0)
Existence of yttrium allotrope with incommensurate host-guest structure at moderate pressure: First evidence from computational approach (2021) (0)
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 353 Synthesis and Characterization of Ternary Carbide Thin Films (2007) (0)
Electronic Properties of n-type Al X Ga 1-X As Alloys (2002) (0)
Effect of phosphorus doping positions on electronic transport properties in the sawtooth penta-graphene nanoribbon: First-principles insights (2022) (0)
Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction (2022) (0)
Pyrophosphate Na2CoP2O7 Polymorphs as Efficient Bifunctional Oxygen Electrocatalysts for Zinc-Air Batteries. (2022) (0)
Stacked Si2BN Monolayers as Ultra-High-Capacity Anode Material for Divalent Mg-Ion Batteries (2022) (0)
Realization of highly reproducible molecular junctions in a nanoparticle-alkanedithiol-nanoelectrode bridge platform (2011) (0)
The eﬀects of strain and doping on the release of hydrogen fromthe MgH2(110) surface (2013) (0)
Phase transitions in Am0.5Cm0.5 binary alloy (2006) (0)
Response of Nd 3+ and Sm 3+ precipitating into rhabdophane and the leaching mechanism of associated monazite ceramics (2022) (0)
Negatively Charged Exciton Inside Type-I and Reversed Type-I Core/Shell Nanodots: A Comparative Study (2022) (0)
Correction to: Correlation between reduced dielectric loss and charge migration kinetics in NdFeO3 modified Ba0.7Sr0.3TiO3 ceramics (2021) (0)
More insights into LiNH2-(LiH, MgH2) system from DFT studies (2006) (0)
Towards accurate melting temperatures from Monte Carlo simulations for neon and argon: from clusters to the bulk (2008) (0)
Strong electron-phonon coupling and predicted highest known $T_{c}$ of MXenes revealed in 2H-Mo$_{2}$N under biaxial stress (2022) (0)
Structural Stability and Electronic Properties of 2D MXene Hf3C2F2 Monolayer by Density Functional Theory Approach (2022) (0)
A Compact 2.45 GHz Microwave IOn Source Based High Fluence Irradiation Facility at IUAC, Delhi (2014) (0)
GeC germagraphene: A prospective Anode Material with an Enhanced Specific-Capacity for (Li, Na)-ion Batteries (2019) (0)
A comparative investigation of H2 interaction in Cd- and Zn-based Metal Organic Framework-5 (2008) (0)
Stability of bcc-Iron in the Earth Core: The End of Controversy (2002) (0)
Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure: Evolutionary first-principles techniques (2021) (0)
H-point vibration: precise solution of Mo, Fe and Na (2002) (0)
Pressure induced phase transitions in AmCm alloy (2005) (0)
Molecular dynamics study of melting and fcc-bcc transitions in Xe - art. no. 165505 (2001) (0)
Theoretical study of C 60 as catalyst for dehydrogenation in LiBH 4 (2011) (0)
Probing electrocatalytic properties of aerographite for the design of flexible bio-electrode (2015) (0)
Use of a nanoelectrode nanoparticle bridge platform in molecular electronics (2010) (0)
Tuning the Electronic, Magnetic and Sensing Properties of Single Atom Embedded C 3 N 6 Monolayer Towards XO 2 (X=C,N,S) Gases (2022) (0)
Conductance of linear carbon wires bridging carbon nanotubes (2011) (0)
Unusual Conductance in Cumulene Molecular Wires (2009) (0)
A Theoretical Study of Hysteresis Behaviors of 2D Mixed Spin-(1/2,1)Ising Nanopaticles (2018) (0)
Pressure-Induced and Mn Content Driven Phase Transitions in Ternary Chalcopyrite (2013) (0)
Transport properties of nucleotides in a graphene nanogap for DNA sequencing (2011) (0)
Unveiling the local structure of the amorphous metal [Formula: see text] combining first-principles-based simulations and modelling of EXAFS spectra. (2023) (0)
Effect of Ti and metal vacancies on the dehydrogenation of Na$_{3}$AlH$_{6}$ (2006) (0)
Homogeneous immobilization of simulated actinides in rhabdophane and comparison of its leaching stability with monazite (2023) (0)
X-Ray Diffraction Studies of AuCu3-Type Neptunium Compounds under Pressure. (2000) (0)
The first-principle study of single molecular switch based on Hydrogen Tautomerization sandwiched between atomic chain electrode (2010) (0)
The role of Mn doping in ZnO based DMS studied by x-ray absorption and emission spectroscopy (2005) (0)
Electronic structure of MgCuMo6S8 (2013) (0)
The [1,3]-Si→O Silyl Shift from a Nonconducting Acylsilane to a Conducting Brook-Silene as Basis for a Molecular Switch (2012) (0)
Emerging a dynamical stable rock-salt crystal phase of Thorium monoxide under high pressure (2014) (0)
Electronic structure and optical properties of C60 (2004) (0)
Open-Shell Graphene Fragments for Scavenging Hazardous Sulfur Hexafluoride Components with Ultrafast Recovery Time: A First Principles Study (2022) (0)
Optical reflectivities of Gd3Ga5O12 at ~TPa (10 Mbar) shock pressures (2013) (0)
Model for phase coexistence in phase transitions (2004) (0)
Lattice dynamic stability and electronic structures of ternary hydrides La 1 (cid:1) x Y x H 3 via ﬁ rst-principles cluster expansion RSC Advances PAPER (2022) (0)
Ground–state structure of semiconducting and superconducting phases in xenon carbides at high pressure (2019) (0)
A theoretical study of point defects incorporated into CVD-grown α-alumina (2011) (0)
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 559 Understanding Physical Reality via Virtual Experiments (2008) (0)
Theoretical investigation of catalysed MgH2 (2006) (0)
Electronic and magnetic properties of Cu-doped ZnO (2006) (0)
Influence of vacancy and adatom defects on the optoelectronic properties of monolayer GeS (2021) (0)
DNA-CNT interaction - a density functional approach (2006) (0)
Strong SWNT-catalyst adhesion strength as a necessary condition for SWNT growth (2007) (0)
Spectroscopy Studies of 4 H-SiC (2003) (0)
Change of random telegraph conductance signal in different gas atmospheres in a nano molecular electronic device (2018) (0)
New Class of Mn Based MAX Phases (2005) (0)
Doping effect on the magnetic and structural properties of Zn0.97R0.03O (R = Li, Mg, Cr, Mn, Fe and Cd) (2020) (0)
Effect of tetragonal distortion on the diffusion of hydrogen in vanadium studied with ab initio molecular dynamics (2016) (0)
Unveiling and understanding the remarkable enhancement in the catalytic activity by the defect creation in UIO-66 during the catalytic transfer hydrodeoxygenation of vanillin with isopropanol (2023) (0)
University of Southern Denmark Necklace-like nitrogen-doped tubular carbon 3D frameworks for electrochemical energy storage Yuksel, (2020) (0)
Ultrathin nanowire PdX2 (X = P, As): stability, electronic transport and thermoelectric properties (2020) (0)
Ab initio study of the pressure effects on R2Mo2O7R2Mo2O7 (2008) (0)
Electronic structure, structural phase stability, and hydrogen-hydrogen interactions in Ti$_3$SnH$_x$: theory (2001) (0)
Chronopotentiometry as a possible probe of the electron density of states of disordered electrochromic oxides (2004) (0)
Data-Driven Machine Learning Approaches for Advanced Battery Modeling (2021) (0)
Discovery of pulsed OH emission stimulated by a pulsar (2019) (0)
Fast transient charge trapping in salt-aided CVD synthesized monolayer MoS2 field-effect transistor (2020) (0)
J un 2 01 2 Hybrid density functional study of electronic and optical properties of phase change memory material : Ge 2 Sb (2021) (0)
Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium (2022) (0)
Cotunnite-structured titanium dioxide: the hardest known oxide (2009) (0)
Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure (2021) (0)
On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components (2023) (0)
Structure and electronic properties of Al-doped zirconia polymorphs from first principles (2009) (0)
Publisher’s Note: “Role of correlation effects in the superconducting material: InV6S8” [Appl. Phys. Lett. 99, 221904 (2011)] (2012) (0)
Design and simulations of the HEBT spiral buncher cavities for the high current injector at IUAC (2021) (0)
Formation and superconductivity of hydrides under pressure (2011) (0)
Discovery of Pulsed OH Maser Emission Stimulated by a Pulsar (2019) (0)
The Importance of Metal particle : Nanotube Binding for Single Walled Nanotube Growth (2006) (0)
The electronic structure and the metal-insulator transition of Mg2Mo6S8 (2013) (0)
Influence of Hydrostatic Pressure on the Fermi Surface of Vb Transition Metals (1994) (0)
Double armed TOF spectrometer for fission studies (2017) (0)
The stable rock salt like ThO chemically synthesized under pressure by theory (2013) (0)
Carbon metal interactions and epitaxy in nanotube growth: Towards chirality-selected nanotube production (2008) (0)
HTS-ECRIS AND LOW ENERGY BEAM TRANSPORT SYSTEM OF THE HIGH CURRENT INJECTOR (2007) (0)
Structures, stabilities, optoelectronic and photocatalytic properties of Janus aluminium mono-chalcogenides Al(Ga, In)STe monolayers (2022) (0)
Raman spectroscopy and structural transformations in hydrides under pressure. (2005) (0)
Mn + lAXn phases in the Ti-SiC system studied by thin-film synthesis and ab initio calculations (2017) (0)
Comment on "Formation of Large Voids in the Amorphous Phase-Change Memory Ge2Sb2Te5 Alloy" Reply (2010) (0)
Computational Study of the Chaotic Behavior in Single-molecule Conduction (2013) (0)
An ab initio study of the crystalline and nanostructured pure and m-dpoed MgH2 (2005) (0)
The equation of state and structure stability of elemental metal vanadium under high pressure -from experiments to theories (2007) (0)
LiNH$_2$--MgH$_2$ as a Potential Hydrogen Storage Material: a Density Functional Theory Study (2005) (0)
Theoretical study of protactinium at high pressure (2005) (0)
Rational design of superhalogens using Wade-Mingos rule (2011) (0)
Atomic Diffusion in Solid Molecular (2013) (0)
Computational and Experimental Techniques to Envisage Battery Materials (2021) (0)
Superconducting Gap of Pressure Stabilized (Al0.5Zr0.5)H3 from Ab Initio Anisotropic Migdal–Eliashberg Theory (2022) (0)
Carbon nanotube -- metal cluster bond strengths: implications for catalytic growth. (2006) (0)
A 10-nm sized few molecule portable platform to assess molecular electronics properties (2015) (0)
The effects of strain and doping on hydrogen storage material of the MgH2(110) surface (2013) (0)
Next-Generation Materials for Batteries (2021) (0)
Molecular Conductance Switches Exploiting Baird's Rule on Excited State Aromaticity and Antiaromaticity (2013) (0)
Graphene Nano-Electrodes for DNA Sequencing: an Ab initio Perspective (2012) (0)
Structural prediction of host-guest structure in lithium at high pressure (2018) (0)
Theoretical high-pressure studies of Cs metal - art. no. 014102 (2001) (0)
Nature of the interiors of Uranus and Neptune (2013) (0)
Tuning the Band Gap of Polyfulvenes by Use of “Handles” : On the Effects of Exocyclic Substitution, Benzannulation, and Ring Methylation. (2012) (0)
Resonant inelastic soft X-ray scattering of Na2V3O7 nanotubes (2004) (0)
Surface states and ferromagnetism in crystalline YCrO3 (2013) (0)
Superconducting state of the van der Waals layered PdH2 structure at high pressure (2023) (0)
Unusual ferromagnetism above room temperature in undoped thin films and nanoparticles of MgO (2009) (0)
Low energy band gap state in compressed needlelike structure of CdSb:Ni (2019) (0)
Electronic and Optical Properties of TiO2 (2005) (0)
Semiconducting phase of hafnium dioxide under high pressure: a theoretical studied by quasi-particle GW calculations (2021) (0)
The electronic structure of Mn doped ZnO film from X-ray spectroscopy and DFT calculations (2004) (0)
Metal Carbides & hydrides : Structure and Superconductivity under high pressure (2014) (0)
First-principles calculations of pressure-induced magnetic transition in siderite FeCO3 (2008) (0)
Effect of Mg Doping in NaAlH$_4$ (2005) (0)
Li+ and H+ Diffusions in Lithium Amide and Hydride: A first-principles study (2010) (0)
Developmental activities of the 18 GHz High Temperature Superconducting ECR Ion Source , PKDELIS , for the High Current Injector at IUAC (2011) (0)
Anisotropic Earth's Inner Core within a Dynamic Core Scenario (2011) (0)
Structural transition in lithium imide triggered by melting of cation sublattice (2008) (0)
Formation of superconducting platinum hydride under pressure: an ab initio approach (2012) (0)
Corrigendum: Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium (2016) (0)
Rashba Triggered Electronic and Optical Properties in De Novo Designed Mixed Halide Hybrid Perovskites (2018) (0)
Graphene-Based Anode Materials for Li and Na Batteries (2021) (0)
Modelling of Carbon Nanotube Catalytic Growth (2008) (0)
High Pressure Phase Transition and Electronic, Mechanical Properties of Ferroelectric Material: PbTiO3 (2013) (0)
MXene-Based 2D Anode Materials for Next-Generation Batteries (2021) (0)
Transition Metals Doped MgH2 for Hydrogen Storage: A Hybrid Density Functional Calculations (2013) (0)
High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy (2006) (0)
Stability of Single-Walled Carbon Nanotubes and Their Cut Ends (2008) (0)
The Magnetic Properties of Multi-surface Transverse Ferroelectric Ising Thin Films (2015) (0)
Fe-bearing MgSiO3 perovskite up to the Earth's lower mantle conditions (2011) (0)
Ab initio calculations of hcp and bcc Fe at extreme conditions (2008) (0)
Theoretical investigation of hydrogen interaction in Covalent Organic Framework - 1 (2010) (0)
Magneto-optical Kerr effect (MOKE) of the rare-earth silicide ErSi2 using ab-initio calculations (2009) (0)
A possible MAX new phase, Nb3SiC2, predicted from First Principles Theory (2004) (0)
Electroncic and magnetic propeties of Mn-doped ZnO from first-principles theory (2004) (0)
Revealing the veil of the stability of monolayer boron sulfide upon air and humidity exposure (2020) (0)
Rectifying properties in 90º rotated bilayer black phosphorus nanojunction: A first principle study (2018) (0)
High-Temperature Superconductivity in the Hydrogen-Dense Transition Metal Hydride YH3 (2009) (0)
Stability of and conduction in single-walled <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>Si</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:mi>BN</mml:mi></mml:math> nanotubes (2022) (0)
Pressure-induced Superconductivity in the Hydrogen-dense material YH$_3$ (2010) (0)
Detector system for transfer reaction studies in GPSC * (2010) (0)
Electronic structure of MgxMo3S4 and related materials for green-rechargeable magnesium batteries (2004) (0)
Van der Waals Heterostructure-Based Anode Materials (2021) (0)
Temperature dependent resonant soft X-ray emission study of the metal-semiconductor transition in VO2 (2004) (0)
Cover Picture: Improvement in Hydrogen Desorption from β‐ and γ‐MgH2 upon Transition‐Metal Doping (ChemPhysChem 12/2015) (2015) (0)
Structural characterization of amorphous Fe(1-x)Zrx (2016) (0)
How to improve the sensitivity in transverse electronic measurements of DNA for nucleobase distinction (2011) (0)
Modeling of Electronic Properties of Amorphous Oxides (2017) (0)
Slow Highly Charged Ions by Electrostatic Deceleration (2012) (0)
Tuning Structural and Optical Properties of M-Type Barium Hexaferrites Under Different Substitutions of Lanthanum by Thermal Heating (2022) (0)
Rare earth functionalization effect in optical response of ZnO nano clusters (2016) (0)
List of publications 1. Peer-reviewed articles (2012) (0)
Cover Feature: Alloying in an Intercalation Host: Metal Titanium Niobates as Anodes for Rechargeable Alkali‐Ion Batteries (Chem. Asian J. 3/2018) (2018) (0)
Erratum: “High pressure, mechanical and optical properties of ZrW2O8” [J. Appl. Phys. 109, 033510 (2011)] (2011) (0)
Straining techniques for strain engineering of 2D materials towards flexible straintronic applications (2023) (0)
Ab initio investigation on the phase stability of Ti 3SiC 2, Ti 3Si 0.5Ge 0.5C 2, and Ti 3GeC 2 at high pressures (2006) (0)
Unique amorphous structure of Ge2Sb2Te5 alloy (2008) (0)
Time dependent DFT investigation of the optical response in pristine and Gd doped Al2O3 (2016) (0)
Hydrogen storage properties of the pseudo binary laves phase (Sc 1Lx Zr x )(Co 1Ly Ni y ) 2 system 5 (2013) (0)
Candy Wrapper for the Earth's Inner (2013) (0)
Vibrational signatures in inelastic tunneling spectroscopy from short molecule-nanoparticle chains trapped in versatile nanoelectrodes (2011) (0)
Optical properties of theCu- and Ag-(110) surfaces from Ab-initio theory (2002) (0)
Corrigendum to “Electrical and thermal transport properties of Fe–Ni based ternary alloys in the earth's inner core: An ab initio study” [Physics of the Earth and Planetary Interiors 301 (2020) 106465–106474] (2021) (0)
Optical Properties of Cu-(110) Surface (1999) (0)
Semiconductor Two-Dimensional PdQ2 (Q=S, Se) Monolayer: Strain Modulating Electronic Band Gaps and SQ Efficiencies (2021) (0)
Health care challenges in urbanizing India. (2010) (0)
Design of Polymer Based Negative Electrode for Sustainbale Organic Batteries (2013) (0)
High yield selective electrochemical conversion of N2 to NH3 via morphology controlled silver phosphate under ambient conditions (2022) (0)
High pressure studies of sodium and silver halides (2000) (0)
Catalytic effect of carbon nanomaterials on light metal hydride systems (2011) (0)
Cesium bismuth iodide, CsxBiyIz, solar cell compounds from systematic molar ratio variation (2018) (0)
Correction for Distortions and stabilization of simple-cubic calcium at high pressure and low temperature (2010) (0)
Tuning magnetic properties of In2O3 by controlling the defects (2007) (0)
Borane derivatives: A New Class of Superhalogens (2012) (0)
Fast DNA sequencing with nanopore-embedded graphene electrodes (2010) (0)
Preparation and characterization of SiC-ZAC composite material for immobilizing the simulated radioactive graphite (2021) (0)
2MnSb, Ni2MnSn, and Ni2MnSb0.5Sn0.5 magnetic shape memory alloys (2020) (0)
On the phase stability and metallic behavior of YH3 under pressure (2006) (0)
MgSiO 3 Under Conditions of the Earth's Deep Interior (2004) (0)
Solid-Solid Transitions at High-PT: Implications for the Earth's Core (2003) (0)
FOREWORD (2011) (0)
Activities and whereabouts of transition metal atom catalysts in MgH2 nanoclusters (2007) (0)
X-ray spectroscopic study of the charge state and local ordering of room-temperature ferromagnetic Mn oped ZnO - eScholarship (2007) (0)
Electronic structure and chemical bonding in Ti 4 SiC 3 investigated by soft x-ray emission spectroscopy and first-principles theory (2009) (0)
Linear optical response of Si1-xGex compounds (2005) (0)
Phonon Dispersion of fcc α-γ cerium (2009) (0)
Supporting Information Pressure-Promoted Highly-Ordered Fe-doped-Ni2B for Effective Oxygen Evolution Reaction and Overall Water Splitting (2021) (0)
A comparative investigation of H$_2$ adsorption energy in Cd- and Zn-based metal organic framework-5 (2009) (0)
High pressure structural phase transition in Zicron (2004) (0)
High Pressure Structural transitions in Cm metal (2005) (0)
Theoretical investigation of the mechanical stability of TiO2 polymorphs under pressure (2006) (0)
Comparative Study of Li Codoping between: Mn (CdSe,CdTe) and Fe (CdSe,CdTe) (2010) (0)
RESISTOR GRADING AT THE NSC PELLETRON (1997) (0)
Relativistic Effects Driven Structural Phase Transition in Gold at High Pressure (2006) (0)
Fermi Surface Charactertics of Palladium (1990) (0)
DNA-CNT interaction from density functional theory (2006) (0)
Dynamical Stability of TiO2 Polymorphs Under Pressure (2006) (0)
A 10-nm sized molecular electronics platform for applied and fundamental molecular property measurements (2012) (0)
Strain-mediated ferromagnetism and low-field magnetic reversal in Co doped monolayer \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \be (2022) (0)
Perovskite-based transport layer for hybrid perovskite solar cells (2018) (0)
Preparation and properties of situ-sintered SiC ceramics aided by ZnO-Al2O3-CaO (2022) (0)
The electronic structure of boron doped diamond probed with XAS and XES (2005) (0)
Future Outlook and Direction of Next-Generation Battery Materials (2021) (0)
High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2: Ab Initio Evolutionary Structural Searching (2022) (0)
No-Carbon 2D Anode Materials for Next-Generation Batteries (2021) (0)
Theoretical investigation of structural and optoelectronic properties of SnO2 polymorphs (2006) (0)
Evaluating bulk Nb2O2F3 for Li-battery electrode applications. (2016) (0)
Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure (2017) (0)
Electronic structure and hydrogen desorption in NaAlH4 (2004) (0)
The high-pressure structural phase transition in~heavier RH3 (R: rare earth metals) by ab initio theory (2007) (0)
SO2 adsorption mechanism on TiO2 (001) and (101) surfaces: a combined theoratical and experimental study (2012) (0)
Spectroscopy studies of 4H-SiC (2003) (0)
Beller Lectureship: Materials for Li {\&} Na Batteries :A Computational Materials Science Point of View (2017) (0)
Group-III elements under high pressure. (2000) (0)
Review 2: "Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2" (2020) (0)
A detailed look at the catalytic action of transition metal atom dopants in MgH2 nanoclusters (2008) (0)
Ti-based catalytic effect on hydrogen desorption in crystalline NaBH4: an ab initio investigation (2005) (0)
Dehydrogenation in catalyst activated MgH$_{2}$ (2006) (0)
Index (2021) (0)
MICRO INSURANCE: A TOOL FOR DEVELOPMENT OF RURAL INDIA AND THE CHALLENGES FOR ITS IMPLEMENTATION (2021) (0)
High private healthcare spending as well as high out of pocket spending in India are placing a considerable financial burden on households (2010) (0)

This paper list is powered by the following services:

What Schools Are Affiliated With Rajeev Ahuja?

Rajeev Ahuja is affiliated with the following schools: