Rajeev Ahuja
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Researcher ORCID ID = 0000-0003-1231-9994
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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)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)
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- 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)
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- Electrical and thermal transport properties of Fe–Ni based ternary alloys in the earth's inner core: An ab initio study (2020) (10)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- Hysteresis loop behaviors of a decorated double-walled cubic nanotube (2017) (7)
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- An investigation of the factors that dictate the preferred orientation of lexitropsins in the minor groove of DNA. (2019) (7)
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- Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS3 (A = Mg, Ca, Sr and Ba) under pressure (2020) (7)
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- First-Principles Study of Nucleic Acid Bases Physisorbed on Graphene (2007) (7)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- New Concept on Photocatalytic Degradation of Thiophene Derivatives: Experimental and DFT Studies (2018) (6)
- High pressure structural phase transition in zircon (ZrSiO4) (2008) (6)
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- Fermi surface of the noble metals (1989) (5)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- Studies of hypro-mellose (HPMC) functionalized ZnS:Mn fluorescent quantum dots (2016) (4)
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- Local electrocatalytic activity of PtRu supported on nitrogen doped carbon nanotubes towards methanol oxidation by scanning electrochemical microscopy (2021) (3)
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- Advanced Engineering Materials and Modeling (2016) (3)
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- 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)
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- Equation of state (EOS) and collapse of magnetism in Iron-rich meteorites at high pressure by first-principles calculations (2010) (3)
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- India's Experience With Subsidized Health Insurance for the Poor (2007) (0)
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- 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)
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What Schools Are Affiliated With Rajeev Ahuja?
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