Umesh Waghmare

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Umesh Waghmare is affiliated with the following schools: Yale University, IIT Bombay, University of Fribourg, Jawaharlal Nehru Centre for Advanced Scientific Research, Temple University, Harvard University

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According to Wikipedia, Umesh Waghmare is an Indian physicist, and presently a Professor in the Theoretical Sciences Unit at Jawaharlal Nehru Centre for Advanced Scientific Research. Research in his Materials Theory Group is fundamentally based on computer simulations of electronic motion governed by quantum physics and resulting electron-mediated inter-atomic interactions which are responsible for multi-scale behaviour of materials. Deriving material-specific information on chemical bonding and microscopic couplings that are essential to the specific properties of a material, they develop fundamental understanding of a material in terms of its atomic structure and electronic structure. The goal of their theoretical analysis is to derive material-specific properties on the macroscopic and intermediate length and time scales starting from a first principles description of chemistry and atomic structure.

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Umesh Waghmare'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

Epitaxial BiFeO3 Multiferroic Thin Film Heterostructures (2003) (5040)
Monitoring dopants by Raman scattering in an electrochemically top-gated graphene transistor. (2008) (2487)
Synthesis, Structure, and Properties of Boron‐ and Nitrogen‐Doped Graphene (2009) (1517)
Sensing behavior of atomically thin-layered MoS2 transistors. (2013) (1051)
First-principles study of spontaneous polarization in multiferroic BiFeO 3 (2004) (992)
Symmetry-dependent phonon renormalization in monolayer MoS 2 transistor (2012) (738)
Electrochemically Top Gated Graphene: Monitoring Dopants by Raman Scattering (2007) (651)
Graphene analogues of BN: novel synthesis and properties. (2010) (643)
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional. (2016) (578)
First principles based design and experimental evidence for a ZnO-based ferromagnet at room temperature. (2005) (421)
Mg Alloying in SnTe Facilitates Valence Band Convergence and Optimizes Thermoelectric Properties (2015) (338)
Near-room-temperature colossal magnetodielectricity and multiglass properties in partially disordered La2NiMnO6. (2012) (304)
Theoretical Prediction of New High-Performance Lead-Free Piezoelectrics (2005) (299)
Emergence of ferroelectricity at a metal-semiconductor transition in a 1T monolayer of MoS2. (2014) (226)
First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb (2003) (221)
Thermal expansion, anharmonicity and temperature-dependent Raman spectra of single- and few-layer MoSe₂ and WSe₂. (2014) (219)
Chemical storage of hydrogen in few-layer graphene (2011) (212)
Epitaxial BiFeO 3 Multiferroic Thin Film Heterostructures (2019) (201)
Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO 3 (1996) (197)
Characterization of few-layer 1T-MoSe2 and its superior performance in the visible-light induced hydrogen evolution reaction (2014) (190)
Graphene: a reusable substrate for unprecedented adsorption of pesticides. (2013) (188)
BCN: a graphene analogue with remarkable adsorptive properties. (2010) (185)
Biferroic Y Cr O 3 (2005) (183)
High Power Factor and Enhanced Thermoelectric Performance of SnTe-AgInTe2: Synergistic Effect of Resonance Level and Valence Band Convergence. (2016) (181)
Correlation of Oxygen Storage Capacity and Structural Distortion in Transition-Metal-, Noble-Metal-, and Rare-Earth-Ion-Substituted CeO2 from First Principles Calculation (2010) (181)
LATTICE DYNAMICS OF BATIO3, PBTIO3, AND PBZRO3 : A COMPARATIVE FIRST-PRINCIPLES STUDY (1999) (175)
Rare earth chromites: a new family of multiferroics (2007) (172)
Theoretical and experimental investigation of Raman modes, ferroelectric and dielectric properties of relaxor Na0.5Bi0.5TiO3 (2013) (165)
Enhanced atomic ordering leads to high thermoelectric performance in AgSbTe2 (2021) (160)
First-principles study of spontaneous polarization in multiferroic BiFeO3 (2005) (156)
A density functional study of clean and hydrogen-covered α-MoO3(010): Electronic structure and surface relaxation (1998) (153)
Origin of Enhanced Reducibility/Oxygen Storage Capacity of Ce1-xTixO2 Compared to CeO2 or TiO2 (2006) (153)
Scale-free ferroelectricity induced by flat phonon bands in HfO2 (2020) (150)
Superior performance of borocarbonitrides, BxCyNz, as stable, low-cost metal-free electrocatalysts for the hydrogen evolution reaction (2016) (149)
Interaction of different metal ions with carboxylic acid group: a quantitative study. (2007) (148)
Multiferroic properties of nanocrystalline BaTiO3 (2008) (148)
Extraordinary attributes of 2-dimensional MoS2 nanosheets (2014) (141)
Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6. (2008) (136)
The Origin of Ultralow Thermal Conductivity in InTe: Lone-Pair-Induced Anharmonic Rattling. (2016) (134)
Structure and stacking faults in layered Mg–Zn–Y alloys: A first-principles study (2008) (133)
Intrinsic Rattler-Induced Low Thermal Conductivity in Zintl Type TlInTe2. (2017) (128)
An improved d-band model of the catalytic activity of magnetic transition metal surfaces (2016) (120)
Realization of High Thermoelectric Figure of Merit in GeTe by Complementary Co-doping of Bi and In (2019) (111)
Correlations between nanoscale chemical and polar order in relaxor ferroelectrics and the lengthscale for polar nanoregions (2005) (107)
Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study (2010) (106)
Localized Vibrations of Bi Bilayer Leading to Ultralow Lattice Thermal Conductivity and High Thermoelectric Performance in Weak Topological Insulator n-Type BiSe. (2018) (105)
Temperature dependent reversible p-n-p type conduction switching with colossal change in thermopower of semiconducting AgCuS. (2014) (101)
Reducibility of Ce1-xZrxO2: Origin of Enhanced Oxygen Storage Capacity (2006) (96)
Origin of the relaxor state in Pb(B{x}B{1-x}{'})O(3) perovskites. (2006) (96)
Temperature effects on the Raman spectra of graphenes: dependence on the number of layers and doping (2011) (94)
Low Thermal Conductivity and High Thermoelectric Performance in Sb and Bi Codoped GeTe: Complementary Effect of Band Convergence and Nanostructuring (2017) (89)
First-principles study of strain-electronic interplay in ZnO: stress and temperature dependence of the piezoelectric constants (2000) (85)
Origin of activation of Lattice Oxygen and Synergistic Interaction in Bimetal-Ionic Ce0.89Fe0.1Pd0.01O2-δ Catalyst (2009) (84)
Hydrogen Spillover on CeO2/Pt: Enhanced Storage of Active Hydrogen (2007) (81)
Sharp Raman anomalies and broken adiabaticity at a pressure induced transition from band to topological insulator in Sb2Se3. (2013) (80)
Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian (2008) (80)
First-Principles Computation of the Vibrational Entropy of Ordered and Disordered Ni3Al (1998) (79)
Improved Photoelectrochemical Water Splitting Performance of Cu2O/SrTiO3 Heterojunction Photoelectrode (2014) (76)
Room temperature ferromagnetism in transition metal (V, Cr, Ti) doped In 2 O 3 (2007) (76)
Engineering ferroelectric instability to achieve ultralow thermal conductivity and high thermoelectric performance in Sn1−xGexTe (2019) (74)
Covalent Functionalization of Nanosheets of MoS2 and MoSe2 by Substituted Benzenes and Other Organic Molecules. (2017) (73)
A combined experimental and theoretical study of the structural, electronic and vibrational properties of bulk and few-layer Td-WTe2 (2015) (72)
Synthesis, structure and properties of homogeneous BC4N nanotubes (2008) (70)
Microalloying for ductility in molybdenum disilicide (1999) (69)
First-principles accurate total energy surfaces for polar structural distortions of BaTiO 3 , PbTiO 3 , and SrTiO 3 : Consequences for structural transition temperatures (2010) (67)
Enhanced Photoelectrochemical Response of BaTiO3 with Fe Doping: Experiments and First-Principles Analysis (2011) (67)
Synthesis, characterization, photocatalysis, and varied properties of TiO2 cosubstituted with nitrogen and fluorine. (2013) (64)
Thermoelectric properties of materials with nontrivial electronic topology (2015) (63)
Electronic and vibrational signatures of Stone-Wales defects in graphene: First-principles analysis (2012) (61)
Charge-transfer interaction between few-layer MoS2 and tetrathiafulvalene. (2013) (60)
A lead-free high-TC ferroelectric BaTi2O5: A first-principles study (2004) (58)
Soft Phonon Modes Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance in AgCuTe. (2018) (58)
Machine Learning and Statistical Analysis for Materials Science: Stability and Transferability of Fingerprint Descriptors and Chemical Insights (2017) (57)
Phonons in few-layer graphene and interplanar interaction : A first-principles study (2008) (57)
Structural, Optical, and Electronic Properties of Wide Bandgap Perovskites: Experimental and Theoretical Investigations. (2016) (57)
Multiferroic and magnetoelectric nature of GaFeO3, AlFeO3 and related oxides (2011) (54)
Ferroelectric phase transitions in ultrathin films of BaTiO3. (2007) (53)
Ordered Pd2Ge Intermetallic Nanoparticles as Highly Efficient and Robust Catalyst for Ethanol Oxidation (2015) (53)
Structural Investigation of Activated Lattice Oxygen in Ce1−xSnxO2 and Ce1−x−ySnxPdyO2−δ by EXAFS and DFT calculation (2009) (52)
Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na10GeP2S12 (2015) (52)
Immobilization of Alkali Metal Ions in a 3D Lanthanide-Organic Framework: Selective Sorption and H2 Storage Characteristics (2009) (52)
Polarization switching in PbTiO3: an ab initio finite element simulation (2002) (51)
Coupling between magnetic ordering and structural instabilities in perovskite biferroics: a first-principles study (2007) (51)
Organic-inorganic hybrid PtCo nanoparticle with high electrocatalytic activity and durability for oxygen reduction (2016) (51)
Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet (2010) (50)
Structural studies of TcO2 by neutron powder diffraction and first-principles calculations. (2007) (49)
Intrinsically Ultralow Thermal Conductivity in Ruddlesden-Popper 2D Perovskite Cs2PbI2Cl2: Localized Anharmonic Vibrations and Dynamic Octahedral Distortions. (2020) (49)
Remarkable uptake of CO2 and CH4 by graphene-Like borocarbonitrides, BxCyNz. (2011) (49)
Tuning of dielectric properties and magnetism of SrTiO(3) by site-specific doping of Mn (2010) (48)
Ultralow Thermal Conductivity in Chain Like TlSe due to Inherent Tl+ Rattling. (2019) (48)
Electronic structure and properties of layered gallium telluride (2016) (48)
Effects of alloying on the ductility of MoSi2 single crystals from first-principles calculations (1998) (47)
Two-Dimensional Rectangular and Honeycomb Lattices of NbN: Emergence of Piezoelectric and Photocatalytic Properties at Nanoscale. (2016) (47)
Structural and Electronic Descriptors of Catalytic Activity of Graphene-Based Materials: First-Principles Theoretical Analysis. (2018) (47)
Stabilizing n-Type Cubic GeSe by Entropy-Driven Alloying of AgBiSe2 : Ultralow Thermal Conductivity and Promising Thermoelectric Performance. (2018) (46)
Phase separation and surface segregation in ceria–zirconia solid solutions (2010) (45)
Anomalous Raman scattering from phonons and electrons of superconducting FeSe0.82 (2010) (45)
Tailoring of Electronic Structure and Thermoelectric Properties of a Topological Crystalline Insulator by Chemical Doping. (2015) (45)
Microscopic Origin of Piezoelectricity in Lead-Free Halide Perovskite: Application in Nanogenerator Design (2019) (45)
First-Principles Study of Structure, Vibrational, and Elastic Properties of Stoichiometric and Calcium-Deficient Hydroxyapatite (2014) (45)
2D-GaS as a Photocatalyst for Water Splitting to Produce H₂. (2015) (44)
Realization of both n- and p-type GeTe Thermoelectrics: Electronic Structure Modulation by AgBiSe2 Alloying. (2019) (43)
Structure and magnetic properties of the Al1−xGaxFeO3 family of oxides: A combined experimental and theoretical study (2011) (43)
Effect of dopants on grain boundary decohesion of Ni: A first-principles study (2008) (43)
Nanostructured BaTiO3/Cu2O heterojunction with improved photoelectrochemical activity for H2 evolution: Experimental and first-principles analysis (2016) (42)
Anisotropy of the Stone-Wales defect and warping of graphene nanoribbons: a first-principles analysis (2010) (42)
Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study (2011) (41)
Dynamic local distortions in KNbO3 (1999) (41)
Activation of Lattice Oxygen of TiO2 by Pd2+ Ion: Correlation of Low-Temperature CO and Hydrocarbon Oxidation with Structure of Ti1–xPdxO2–x (x = 0.01–0.03) (2012) (41)
Effects of O vacancies and C doping on dielectric properties of ZrO2: A first-principles study (2006) (41)
Noble metal ionic catalysts: correlation of increase in CO oxidation activity with increasing effective charge on Pd ion in Pd ion substituted Ce1-xMxO2-delta (M = Ti, Zr and Hf). (2009) (41)
Photochemical Water Splitting by Bismuth Chalcogenide Topological Insulators. (2017) (40)
Electrical and structural properties of zirconia thin films prepared by reactive magnetron sputtering (2007) (40)
Phase transitions of AlFeO3 and GaFeO3 from the chiral orthorhombic (Pna2(1)) structure to the rhombohedral (R3c) structure. (2011) (40)
1H and 1T polymorphs, structural transitions and anomalous properties of (Mo,W)(S,Se)2 monolayers: first-principles analysis (2015) (40)
Understanding the photoelectrochemical properties of nanostructured CeO2/Cu2O heterojunction photoanode for efficient photoelectrochemical water splitting (2016) (40)
Mechanisms of molecular doping of graphene: A first-principles study (2009) (39)
Ferroelectric Instability Induced Ultralow Thermal Conductivity and High Thermoelectric Performance in Rhombohedral p-type GeSe Crystal. (2020) (39)
An enhanced Seebeck coefficient and high thermoelectric performance in p-type In and Mg co-doped Sn1−xPbxTe via the co-adjuvant effect of the resonance level and heavy hole valence band (2017) (39)
Polarization of strained BaTiO3∕SrTiO3 artificial superlattice: First-principles study (2005) (39)
Processing of Alumina-Rich Iron Ore Slimes: Is the Selective Dispersion–Flocculation–Flotation the Solution We Are Looking for the Challenging Problem Facing the Indian Iron and Steel Industry? (2013) (38)
Extraordinary Changes in the Electronic Structure and Properties of CdS and ZnS by Anionic Substitution: Cosubstitution of P and Cl in Place of S. (2015) (38)
Modeling Brittle and Ductile Behavior of Solids from First-Principles Calculations (2000) (38)
Electron-Phonon Coupling and Thermal Conductance at a Metal-Semiconductor Interface: First-principles Analysis (2015) (37)
Metal-to-semimetal transition in supercooled liquid silicon. (2004) (37)
Novel hexagonal polytypes of silver: growth, characterization and first-principles calculations (2011) (37)
Lattice Instabilities, Anharmonicity & Phase Transitions in PbZrO3 from first principles (1996) (36)
Platinum Ion-Doped TiO2: High Catalytic Activity of Pt2+ with Oxide Ion Vacancy in Ti4+1–xPt2+xO2–x Compared to Pt4+ without Oxide Ion Vacancy in Ti4+1–xPt4+xO2 (2013) (35)
Rich coordination chemistry of Au adatoms in gold sulfide monolayer on Au(111). (2006) (35)
Strain induced Z2 topological insulating state of β-As2Te3 (2014) (34)
Emergence of a weak topological insulator from the BixSey family (2017) (33)
Zn2NF and Related Analogues of ZnO. (2016) (33)
First-order Raman spectra ofAB1∕2′B1∕2″O3double perovskites (2005) (33)
Chemically exfoliated Mo S 2 layers: Spectroscopic evidence for the semiconducting nature of the dominant trigonal metastable phase (2017) (31)
Ferroelectric phase transitions from first principles (1995) (31)
ACRES: An Efficient Method for First-Principles Electronic Structure Calculations of Complex Systems (2000) (31)
Molecular charge-transfer interaction with single-layer graphene (2011) (31)
First principles analysis of graphene and its ability to maintain long-ranged interaction with H2S (2014) (31)
Electron energy loss spectroscopy of ZnO nanocrystals with different oxygen vacancy concentrations (2011) (30)
Density functional theory study on stacking faults and twinning in Ni nanofilms (2009) (30)
Intrinsically Low Thermal Conductivity and High Carrier Mobility in Dual Topological Quantum Material, n-type BiTe. (2020) (30)
First-principles free energies and Ginzburg-Landau theory of domains and ferroelectric phase transitions in BaTiO 3 (2010) (30)
Structure of Ce(1-x)Sn(x)O(2) and its relation to oxygen storage property from first-principles analysis. (2010) (29)
Uniaxial compression of silicon nanoparticles: An atomistic study on the shape and size effects (2018) (29)
Structural transition and dielectric response of an epitaxially strainedBaTiO3∕SrTiO3superlattice: A first-principles study (2005) (29)
Dopant-vacancy binding effects in Li-doped magnesium hydride (2010) (29)
Crystal structures of a Mg-Zn-Y alloy: a first-principles study (2006) (29)
Coupled phonons, magnetic excitations, and ferroelectricity in AlFeO3: Raman and first-principles studies (2012) (28)
Bonding heterogeneity and lone pair induced anharmonicity resulted in ultralow thermal conductivity and promising thermoelectric properties in n-type AgPbBiSe3† †Electronic supplementary information (ESI) available: Contains the method of refinement of PDF (Fig. S1), figures containing different uni (2019) (28)
Ferroelectric Phase Transitions in Nano-Scale Chemically Ordered PbSc 0.5 Nb 0.5 O 3 Using a First-Principles Model Hamiltonian (2003) (28)
A stable, quasi-2D modification of silver: optical, electronic, vibrational and mechanical properties, and first principles calculations (2014) (28)
Superstructure of self-aligned hexagonal GaN nanorods formed on nitrided Si(111) surface (2012) (27)
Phonon Eigenspectrum-Based Formulation of the Atomistic Green's Function Method (2017) (27)
Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian (2017) (27)
CO adsorption on ionic Pt, Pd and Cu sites in Ce1-xMxO2 − δ (M = Pt2+, Pd2+, Cu2+) (2011) (26)
Atomic and electronic structures, elastic properties, and optical conductivity of bulk Te and Te nanowires: A first-principles study (2007) (26)
Effect of high-temperature shock-wave compression on few-layer MoS2, WS2 and MoSe2 (2013) (26)
Metavalent Bonding in GeSe Leads to High Thermoelectric Performance. (2021) (26)
Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation. (2015) (25)
Composition-dependent photoluminescence and electronic structure of 2-dimensional borocarbonitrides, BC X N (x = 1, 5) (2014) (25)
First-principles analysis of ZrN/ScN metal/semiconductor superlattices for thermoelectric energy conversion (2011) (25)
Ferroelectric phase transitions: A first-principles approach (1995) (25)
Operando Generated Ordered Heterogeneous Catalyst for the Selective Conversion of CO2 to Methanol (2021) (25)
Berry curvature dipole senses topological transition in a moiré superlattice (2022) (25)
Raman anomalies as signatures of pressure induced electronic topological and structural transitions in black phosphorus: Experiments and theory (2016) (24)
Co‐Mo‐P Based Electrocatalyst for Superior Reactivity in the Alkaline Hydrogen Evolution Reaction (2018) (24)
2D Inorganic Materials beyond Graphene (2017) (24)
Diffuse ferroelectric phase transitions in Pb-substitutedPbFe1∕2Nb1∕2O3 (2005) (24)
First-principles understanding of environmental embrittlement of the Ni/Ni3Al interface (2010) (23)
Novel cage clusters of MoS2 in the gas phase. (2005) (23)
Intrinsic buckling strength of graphene: first-principles density functional theory calculations (2010) (23)
Remarkable properties of ZnO heavily substituted with nitrogen and fluorine, ZnO(1-x)(N,F)x. (2013) (23)
InMnO3: A biferroic (2006) (22)
Experimental and first-principles theoretical studies on Ag-doped cuprous oxide as photocathode in photoelectrochemical splitting of water (2013) (22)
Local ferroelectricity in thermoelectric SnTe above room temperature driven by competing phonon instabilities and soft resonant bonding (2016) (22)
Ambient stable tetragonal and orthorhombic phases in penta-twinned bipyramidal au microcrystals. (2015) (22)
Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics (2009) (22)
Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: a first-principles study. (2008) (22)
First-principles model hamiltonians for ferroelectric phase transitions (1992) (22)
Thermoelectric properties of HfN/ScN metal/semiconductor superlattices: a first-principles study (2012) (22)
First-order Raman spectra of AB'1/2B1/2O3double perovskites (2005) (21)
Theoretical Prediction of a Stable 2D Crystal of Vanadium Porphyrin: A Half-Metallic Ferromagnet (2015) (21)
Elastic and structural instability of cubic Sn 3 N 4 and C 3 N 4 under pressure (2010) (21)
Crystal Structure and Band Gap Engineering in Polyoxometalate-Based Inorganic-Organic Hybrids. (2016) (21)
Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study (2011) (20)
Transient Species Mediating Energy Transfer to Spin-Forbidden Mn d States in II–VI Semiconductor Quantum Dots (2019) (20)
Electric and magnetic polarizabilities of hexagonal Ln(2)CuTiO(6)(Ln = Y, Dy, Ho, Er, and Yb) (2010) (20)
Polarization rotation, switching, and electric-field-temperature phase diagrams of ferroelectric BaTiO 3 : a molecular dynamics study (2009) (20)
Anomalous dynamical charges, phonons, and the origin of negative thermal expansion in Y2W3O12 (2007) (20)
Dielectric properties of BaTiO3∕SrTiO3 ferroelectric thin film artificial lattice (2006) (20)
Theoretical evidence and chemical origin of the magnetism-dependent electrostructural coupling in La2NiMnO6 (2009) (20)
Electron-hole asymmetry in the electron-phonon coupling in top-gated phosphorene transistor (2016) (19)
First-Order Raman Spectra of AB'1/2B''1/2O3 Double Perovskites | NIST (2005) (19)
First-principles investigation of the atomic and electronic structure and magnetic moments in gold nanoclusters (2011) (19)
Pressure-induced phase transition in Bi2Se3 at 3 GPa: electronic topological transition or not? (2016) (19)
Exploring the color of transition metal ions in irregular coordination geometries: new colored inorganic oxides based on the spiroffite structure, Zn(2-x)M(x)Te3O8 (M = Co, Ni, Cu). (2013) (19)
First-principles analysis of electron correlation, spin ordering and phonons in the normal state of FeSe1 − x (2010) (19)
Carbon nanotubes with an extended line defect. (2008) (19)
The Origin of Stability of Helical Structure of Tellurium (2008) (19)
Stacking Faults and Mechanical Behavior beyond the Elastic Limit of an Imidazole-Based Metal Organic Framework: ZIF-8. (2013) (18)
Tuning planar fault energies of Ni3Al with substitutional alloying: First-principles description for guiding rational alloy design (2018) (18)
Pressure induced band inversion, electronic and structural phase transitions in InTe: A combined experimental and theoretical study (2018) (18)
NH3 adsorption on PtM (Fe, Co, Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain (2016) (18)
Synthesis, structure, and properties of mesoporous B/C/N microspheres (2010) (18)
Stress-Induced Electronic Structure Modulation of Manganese-Incorporated Ni2P Leading to Enhanced Activity for Water Splitting (2020) (18)
Synthetic approaches to borocarbonitrides, BCxN (x=1-2) (2011) (18)
Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the δ-NH4V4O10 electrode: a first-principles study. (2016) (18)
Pressure-dependent semiconductor to semimetal and Lifshitz transitions in 2H-MoTe2: Raman and first-principles studies (2017) (18)
The nature of the structural phase transition from the hexagonal (4H) phase to the cubic (3C) phase of silver (2014) (18)
Electronic band-offsets across Cu2O/BaZrO3 heterojunction and its stable photo-electro-chemical response: First-principles theoretical analysis and experimental optimization (2017) (18)
Biferroic YCrO 3 (2005) (17)
Adsorption and splitting of H2S on 2D-ZnO(1-x)N(y): first-principles analysis. (2014) (17)
Mechanistic insights into the promotional effect of Ni substitution in non-noble metal carbides for highly enhanced water splitting (2021) (17)
Adsorption of water on TiN (1 0 0), (1 1 0) and (1 1 1) surfaces: A first-principles study (2011) (17)
Structure of incommensurate gold sulfide monolayer on Au(111). (2006) (16)
Effect of oxygen vacancies on the elastic properties of zinc oxide: A first-principles investigation (2015) (16)
Synergetic Effect of Ni-Substituted Pd2Ge Ordered Intermetallic Nanocomposites for Efficient Electrooxidation of Ethanol in Alkaline Media (2019) (16)
Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As. (2004) (16)
Effect of co-substitution of nitrogen and fluorine in BaTiO3 on ferroelectricity and other properties (2013) (16)
Effect of potassium doping on electronic structure and thermoelectric properties of topological crystalline insulator (2016) (16)
Machine Learning Constrained with Dimensional Analysis and Scaling Laws: Simple, Transferable, and Interpretable Models of Materials from Small Datasets (2018) (16)
Unique Features of the Photocatalytic Reduction of H2O and CO2 by New Catalysts Based on the Analogues of CdS, Cd4P2X3 (X = Cl, Br, I). (2018) (16)
Unusual dielectric response in B-site size-disordered hexagonal transition metal oxides (2010) (15)
Electronic signatures of ductility and brittleness (2007) (15)
Effect of Nitrogen and Fluorine Co-substitution on the Structure and Magnetic Properties of Cr2 O3. (2015) (15)
Mechanism of Charge Transfer in Olivine-Type LiFeSiO4 and LiFe0.5M0.5SiO4 (M = Mg or Al) Cathode Materials: First-Principles Analysis (2015) (15)
Effect of curvature on structures and vibrations of zigzag carbon nanotubes: A first-principles study (2008) (15)
Size dependence of thermal properties of armchair carbon nanotubes: a first-principles study (2007) (15)
Origin of reduced polarizations in short-period BaTiO3/SrTiO3 ferroelectric superlattices (2009) (15)
Localized orbital description of electronic structures of extended periodic metals, insulators, and confined systems: Density functional theory calculations (2006) (15)
Vibrational properties of single-wall carbon nanotubes: a first-principles study. (2007) (15)
Chemical control of polar behavior in bicomponent short-period superlattices (2010) (15)
Structure and Electron‐Transport Properties of Anion‐Deficient MoTe2: A Combined Experimental and Theoretical Study (2016) (15)
First-principles study of wurtzite-structure MnO (2003) (14)
Strain coupling in the PbTiO3 ferroelectric transition (1996) (14)
Spray pyrolytically deposited Fe-doped Cu2O thin films for solar hydrogen generation: Experiments & first-principles analysis (2015) (14)
Geometric phases and Wannier functions of Bloch electrons in one dimension (2004) (14)
Multiferroic Behavior in Elemental Selenium below 40 K: Effect of Electronic Topology (2013) (14)
Structural instabilities and wrinkles at the grain boundaries in 2-D h-BN: a first-principles analysis. (2014) (14)
Energy parameter and electronic descriptor for carbon based catalyst predicted using QM/ML (2021) (14)
Origin of Blue Luminescence in Mg -Doped GaN (2017) (14)
Temperature-dependent Raman study of a CeFeAsO0.9F0.1 superconductor: crystal field excitations, phonons and their coupling (2010) (13)
First-principles effective Hamiltonian for ferroelectric polarization in BaTiO3/SrTiO3 superlattices (2008) (13)
Stabilizing n‐Type Cubic GeSe by Entropy‐Driven Alloying of AgBiSe 2 : Ultralow Thermal Conductivity and Promising Thermoelectric Performance (2018) (13)
slip on {013} planes in molybdenum disilicide (1999) (13)
Structure and Properties of Cd4P2Cl3, an Analogue of CdS (2016) (13)
Raman evidence for the superconducting gap and spin–phonon coupling in the superconductor Ca(Fe0.95Co0.05)2As2 (2011) (13)
Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI3: a combined experimental and theoretical study (2014) (12)
Universal binding energy relation for cleaved and structurally relaxed surfaces (2014) (12)
Effect of Cr and Mn ions on the structure and magnetic properties of GaFeO3: Role of the substitution site (2011) (12)
Graphene V: Recent Advances in Studies of Graphene and Graphene analogues (2013) (12)
Influence of dilute solute substitutions in Ni on its generalized stacking fault energies and ductility (2018) (12)
Order-Disorder Structural Phase Transition and Magnetocaloric Effect in Organic-Inorganic Halide Hybrid (C 2 H 5 NH 3 ) 2 CoCl 4 (2018) (12)
Probing zone-boundary optical phonons in doped graphene (2007) (12)
Oriented attachment growth of anisotropic meso/nanoscale MOFs: tunable surface area and CO2 separation (2017) (12)
Contrast in the Electronic and Magnetic Properties of Doped Carbon and Boron Nitride Nanotubes: A First-Principles Study (2008) (11)
Bond stiffening in small nanoclusters and its consequences for mechanical and thermal properties (2008) (11)
Dielectric Properties of Simple and Complex Oxides from First Principles (2005) (11)
Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from ab initio calculations. (2019) (11)
Slip in tungsten monocarbide: II. A first-principles study (2008) (11)
Soft modes at the stacking faults in SiC crystals: First-principles calculations (2007) (11)
Dielectric and piezoelectric responses of nylon-7: A first-principles study (2012) (11)
Aliovalent cation ordering, coexisting ferroelectric structures, and electric field induced phase transformation in lead-free ferroelectric Na0.5Bi0.5TiO3 (2016) (10)
Theoretical performance of wurtzite and zincblende InGaN/GaN quantum well lasers (1998) (10)
Photocurrent studies of an active polymer layer in a resonant microcavity (2002) (10)
Relation between the work function and Young's modulus of RhSi and estimate of Schottky-barrier height at RhSi/Si interface: An ab-initio study (2012) (10)
Effects of Zr and Ti doping on the dielectric response of CeO2: A comparative first-principles study (2010) (10)
Ni/boride interfaces and environmental embrittlement in Ni-based superalloys: A first-principles study (2011) (10)
Prediction of Coupled Electronic and Phononic Ferroelectricity in Strained 2D h-NbN: First-Principles Theoretical Analysis. (2019) (10)
Ni‐ and Co‐Substituted Metallic MoS 2 for the Alkaline Hydrogen Evolution Reaction (2020) (10)
Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO3 with a Semi-Empirical Effective Hamiltonian (2016) (10)
Strain coupling in perovskite structural transitions: A first principles approach (1997) (10)
Emphanisis in Cubic (SnSe)0.5(AgSbSe2)0.5: Dynamical Off-Centering of Anion Leads to Low Thermal Conductivity and High Thermoelectric Performance. (2021) (10)
Polarization switching in epitaxial films of BaTiO3: A molecular dynamics study (2008) (10)
Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis (2014) (10)
Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets. (2018) (10)
High-temperature large-gap quantum anomalous Hall insulating state in ultrathin double perovskite films (2016) (10)
Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model (2020) (9)
Effect of nearest neighbor Pb-O divacancy pairs on the ferroelectric-relaxor transition inPb(Sc1/2Nb1/2)O3 (2008) (9)
SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials (2015) (9)
Pressure induced structural phase transformation in TiN: A first-principles study (2013) (9)
First-principles phonon-based model and theory of martensitic phase transformation in NiTi shape memory alloy (2020) (9)
Slip in tungsten monocarbide: I. Some experimental observations (2008) (9)
Domain formation and dielectric response in PbTiO$_3$: A first-principles free energy landscape analysis (2013) (9)
Thermodynamically stable octahedral MoS2 in van der Waals hetero-bilayers (2019) (9)
Site preference of NH3-adsorption on Co, Pt and CoPt surfaces: the role of charge transfer, magnetism and strain. (2015) (9)
First-principles theory, coarse-grained models, and simulations of ferroelectrics. (2014) (8)
Band gap and chemically ordered domain structure of a graphene analogue BxCyNz (2010) (8)
Activation of Oxygen in Ce2Zr2O7+x across Pyrochlore to Fluorite Structural Transformation: First-Principles Analysis (2017) (8)
Tuning electrochemical potential of LiCoO2 with cation substitution: first-principles predictions and electronic origin (2014) (8)
Is There a Lower Size Limit for Superconductivity? (2017) (8)
Closed-cage clusters in the gaseous and condensed phases derived from sonochemically synthesized MoS2 nanoflakes (2007) (8)
Enhanced dielectric response of ZrO2 upon Ti doping and introduction of O vacancies (2008) (8)
Molecular Dynamics Simulation of 90 Ferroelectric Domains in PbTiO3 (2012) (8)
Chemical exfoliation of MoS2 leads to semiconducting 1T' phase and not the metallic 1T phase (2017) (7)
TiNF and Related Analogues of TiO2 : A Combined Experimental and Theoretical Study. (2018) (7)
Pressure-induced phase transitions in the topological crystalline insulator SnTe and its comparison with semiconducting SnSe: Raman and first-principles studies (2020) (7)
Experimental and first-principles studies of BiVO4/BiV1-xMnxO4-y n-n+ homojunction for efficient charge carrier separation in sunlight induced water splitting (2018) (7)
Origins of electrochemical performance of olivine phosphate as cathodes in Li-ion batteries: Charge transfer, spin-state, and structural distortion (2013) (7)
Intrinsically Low Thermal Conductivity and High Carrier Mobility in Dual Topological Quantum Material, n‐Type BiTe (2020) (7)
Spin-orbit interaction, spin-phonon coupling, and anisotropy in the giant magnetoelastic effect inYMnO3 (2015) (7)
Competing Cation–Anion Interactions and Noncentrosymmetry in Metal Oxide-Fluorides: A First-Principles Theoretical Study (2014) (7)
Pressure-induced Lifshitz transition in NbP: Raman, x-ray diffraction, electrical transport, and density functional theory (2017) (7)
Bonding in the metallic molecular solid α-Gallium (2018) (7)
Enhanced dielectric response in ZrO2 with Th substitution: A first-principles study (2008) (7)
Structural Studies of TcO 2 by Neutron Powder Diffraction and First-Principles Calculations (2007) (7)
Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges. (2008) (6)
Pressure-induced structural phase transitions and phonon anomalies in ReO3: Raman and first-principles study (2015) (6)
Ferroelectric domains and diffuse transitions in ultrathin films of PbTiO 3 : Effects of strain and electrodes (2013) (6)
Experimental deduction of In/Si(1 1 1) 2D phase diagram and ab initio DFT modeling of 2√3 phase (2009) (6)
Modulation of the electronic structure and thermoelectric properties of orthorhombic and cubic SnSe by AgBiSe2 alloying (2021) (6)
Emergence of a weak topological insulator from the Bi$_x$Se$_y$ family and the observation of weak anti-localization (2016) (6)
The effect of gamma-gamma ` interface on the tensile and shear strengths of nickel-based superalloys: A first-principles study (2015) (6)
Simulation of Crystals with Chemical Disorder at Lattice Sites (2012) (6)
Controlled confinement of half-metallic two-dimensional electron gas in BaTiO 3 /Ba 2 FeReO 6 /BaTiO 3 heterostructures: A first-principles study (2015) (6)
First‐principles Study of Electronic and Dielectric Properties of Polyoxymethylene (2011) (5)
Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory (2018) (5)
Piezoelectrics by design: a route through short-period Perovskite superlattices (2010) (5)
High surface area NiCoP nanostructure as efficient water splitting electrocatalyst for the oxygen evolution reaction (2021) (5)
First-principles study of static nanoscale friction between MoO3 and MoS2 (1998) (5)
Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis (2018) (5)
High tunability of the work function of (001) surface of ReO3 with O-vacancies: First principles analysis (2014) (5)
A first-principles study of phase transitions in ultrathin films of BaTiO3 (2008) (5)
Accurate fi rst-principles structures and energies of diversely bonded systems from an ef fi cient density functional (2016) (5)
Glassy thermal conductivity in Cs3Bi2I6Cl3 single crystal (2022) (5)
Structural Features and HER activity of Cadmium Phosphohalides. (2019) (5)
Polytypism and Stacking Disorders in Nickel Hydroxide: A First-Principles Study (2010) (4)
Effects of substitution of aliovalent N3‐ and Cl‐ ions in place of O2‐ in ZnO: Properties of ZnO1‐x‐yNxCly (x,y = 0.0 ‐ 0.5) (2017) (4)
Role of van der Waals interaction in enhancing the photon absorption capability of the MoS2/2D heterostructure. (2020) (4)
Interaction of small gold clusters with carbon nanotube bundles: formation of gold atomic chains (2010) (4)
Metavalent Bonding in GeSe Leads to High Thermoelectric Performance (4)
Chemical ordering and pressure-induced isostructural and electronic transitions in MoSSe crystal (2020) (4)
LATTICE INSTABILITIES OF BaTiO3/SrTiO3 ARTIFICIAL SUPERLATTICE (2005) (4)
Electron-Phonon Coupling Mediated Self-Trapped-Exciton Emission and Internal Quantum Confinement in Highly Luminescent Zero-Dimensional (Guanidinium)6Mn3X12 (X = Cl and Br). (2022) (4)
Raman and first-principles study of the pressure-induced Mott-insulator to metal transition in bulk FePS3 (2021) (4)
Cd2NF, an analogue of CdO. (2018) (4)
A combined experimental and theoretical study of the electronic and vibrational properties of bulk and few-layer Td-WTe2 (2015) (4)
Effective Hamiltonian for the ferroelectric phase transitions in KNbO3 (1998) (4)
Platinum Ion-Doped TiO2: High Catalytic Activity of Pt2+ with Oxide Ion Vacancy in Ti1-x4+Ptx2+O2-x Compared to Pt4+ without Oxide Ion Vacancy in Ti1-x4+Ptx4+O2 (2013) (4)
Destabilizing excitonic insulator phase by pressure tuning of exciton-phonon coupling (2020) (4)
Diffusive phase transitions in ferroelectrics and antiferroelectrics (2003) (4)
Chemical Route to Twisted Graphene, Graphene Oxide and BN. (2020) (4)
Effect of NaNbO 3 substitution on the quantum paraelectric behavior of CaTiO 3 (2010) (4)
Rotation of terahertz radiation due to phonon-mediated magnetoelectric coupling in chiral selenium (2018) (4)
Interfaces in Ni‐Based Superalloys and Implications for Mechanical Behavior and Environmental Embrittlement: A First‐Principles Study (2012) (4)
A first-principles study of pressure-induced phase transformation in a rare-earth formate framework. (2016) (3)
Diffuse ferroelectric phase transitions in Pb-substituted PbFe (2005) (3)
Radiation induced changes in electronic and dielectric properties of polyoxymethylene (2012) (3)
Origin of the thermal expansion anomaly in layered Bi2X3 topological insulators: Ultrafast time-resolved pump-probe experiments and theory (2017) (3)
Evidence of scaling in the high pressure phonon dispersion relations of some elemental solids. (2014) (3)
Metavalent Bonding Origins of Unusual Properties of Group IV Chalcogenides (2022) (3)
Local Symmetry Breaking Suppresses the Thermal Conductivity in Crystalline Solid. (2022) (3)
Pressure-induced 1T to 3R structural phase transition in metallic VSe2 : X-ray diffraction and first-principles theory (2021) (3)
Flat Phonon Band-Based Mechanism of Amorphization of MOF-5 at Ultra-low Pressures (2021) (3)
Phonon signatures of multiple topological quantum phase transitions in compressed TlBiS2 : A combined experimental and theoretical study (2019) (3)
Origin of the Relaxtor State in Pb(BxB'1-x)O3 Perovskites | NIST (2006) (3)
Magneto-Optical Stark Effect in Fe-Doped CdS Nanocrystals. (2021) (3)
Dependence of the Properties of 2D Nanocomposites Generated by Covalent Crosslinking of Nanosheets on the Interlayer Separation: A Combined Experimental and Theoretical Study. (2019) (3)
Electrochemical potentials of layered oxide and olivine phosphate with aluminum substitution: A first principles study (2013) (3)
Evidence of a pseudogap driven by competing orders of multi-band origin in the ferromagnetic superconductor Sr0.5Ce0.5FBiS2 (2016) (3)
Pressure-induced electronic and isostructural phase transitions in PdPS: Raman, x-ray, and first-principles study (2020) (3)
Exploring the Color of Transition Metal Ions in Irregular Coordination Geometries: New Colored Inorganic Oxides Based on the Spiroffite Structure, Zn2‐xMxTe3O8 (M: Co, Ni, Cu). (2013) (3)
Local Symmetry Breaking Suppresses the Thermal Conductivity in Crystalline Solid (2022) (2)
Phonon dispersion, Raman spectra, and evidence for spin-phonon coupling in MnV2O4 from first principles (2019) (2)
Thermal Ripples in Model Molybdenum Disulfide Monolayers (2017) (2)
Anomalous temperature dependence of optical and acoustic phonons in Bi2Se3 arising from stacking faults (2019) (2)
First-principles theoretical analysis and electron energy loss spectroscopy of vacancy defects in bulk and nonpolar ( 10 1 ¯ 0) surface of GaN (2020) (2)
Effect of Mn2+ substitution on the structure, properties and HER activity of cadmium phosphochlorides (2020) (2)
Discovery of an isostructural phase transition within orthorhombic phase field of CaTiO3 (2014) (2)
Contribution of stacking fault in lowering the theoretical density of nickel (2014) (2)
Heterostructure from heteromixture: Unusual OER activity of FeP and CoP nanostructures on physical mixing (2022) (2)
Multiferroics with Magnetoelectric Coupling (2013) (2)
Electronic structure of carbon doped boron nitride nanotubes: a first-principles study. (2008) (2)
Dielectric response in Ce-doped ThO2 (2008) (2)
Anomalies and synergy in the caloric effects of magnetoelectrics (2014) (2)
Van der Waals hetero-structures of 1H-MoS2 and N-substituted graphene for catalysis of hydrogen evolution reaction (2020) (2)
Structural Features and HER activity of Cadmium Phosphohalides (2019) (1)
Unusual electronic properties of a low-temperature phase of Ag4SSe (2018) (1)
Effect of humidity on the orientational ordering of CH3NH3+ in methylammonium lead iodide (2020) (1)
Activation of CO2 and CH4 on MgO surfaces: mechanistic insights from first-principles theory. (2022) (1)
Smaller is Plastic: Polymorphic Structures and Mechanism of Deformation in Nanoscale hcp Metals. (2015) (1)
The Order Parameter in Relaxors (2003) (1)
Lattice instabilities of BaTiO 3 /SrTiO 3 artificial superlattice (2005) (1)
Effect of Nitrogen and Fluorine Co-substitution on the Structure and Magnetic Properties of Cr 2 O 3 (2015) (1)
Theory of Ferroelectricity and Size Effects in Thin Films (2010) (1)
Effects of Aliovalent Anion Substitution on the Electronic Structures and Properties of ZnO and CdS (2017) (1)
A first-principles study of phase transitions in ultrathin films of BaTiO 3 (1)
Ab initio study of ferromagnetic La0¨5Ba0¨5CoO3 (2003) (1)
Point Defects, Grain Boundaries and Planar Faults in 2D h-BN and TMX2: Theory and Simulations (2017) (1)
Correlations between nano-scale chemical-and polar-order in relaxor ferroelectrics and the length scale for polar nano-regions (2005) (1)
Frequency shift of optical phonons in doped graphene layers (2007) (1)
YRuO3 : A quantum weak ferromagnet (2020) (1)
Localized Orbital Description of Electronic Structure (2005) (1)
Unusual CO2 Adsorption in ZIF-7: Insight from Raman Spectroscopy and Computational Studies. (2022) (1)
Electronic structure and properties of Cd 4 As 2 Br 3 and Cd 4 Sb 2 I 3 , analogues of CdSe and CdTe (2017) (1)
Hg2 NF, Analogue of HgO (2019) (1)
Opportunities and challenges for 2D heterostructures in battery applications: a computational perspective (2022) (1)
Symmetry induced phonon renormalization in few layers of 2H-MoTe2 transistors: Raman and first-principles studies (2020) (1)
2H‐MoTe2における圧力に依存する半導体‐半金属およびLifshitz転移:Ramnおよび第一原理研究 (2017) (1)
Interfaces in Ni-base superalloys and implications for mechanical behavior and environmental embrittlement : a first-principles study (2012) (1)
Pressure-induced isostructural electronic topological transitions in 2H-MoTe2: x-ray diffraction and first-principles study (2020) (1)
Ni-Doped Cu2O Thin Films for Solar-Hydrogen Generation: Experiments and First-Principles Analysis (2016) (1)
Theoretical andComputational StudiesofNano-structuresand Nanomaterials (2009) (1)
Effect of Nitrogen Substitution in V2 O3 on the Metal-Insulator Transition. (2015) (1)
Comparative Dielectric Behavior of PbFe$_{1 / 2}$Ta$_{1 / 2}$O$_{3}$ and NaNbO$_{3}$:Gd Relaxor-Li (2002) (1)
Theoretical and Computational Studies of Nano-structures and Nano-materials (2012) (1)
Cover Feature: Ni‐ and Co‐Substituted Metallic MoS 2 for the Alkaline Hydrogen Evolution Reaction (ChemElectroChem 17/2020) (2020) (1)
Predicting the Stability of an HEA: a First-Principles Analysis (2018) (0)
90 ◦ Ferroelectric Domains in PbTiO3: Experimental Observation and Molecular Dynamics Simulations (2012) (0)
Pressure tuning of structure, magnetic frustration and carrier conduction in Kitaev spin liquid candidate Cu$_2$IrO$_3$: X-ray, Raman, magnetic susceptibility, resistivity and first-principles analysis (2022) (0)
Electronic Topology and Coupling with Phonons in Crystals: Unusual Phonon Anomalies and Thermoelectric Response (2018) (0)
Additional Tutorials on Selected Topics in Nanotechnology (2011) (0)
First-principles effective Hamiltonian for ferroelectric polarization in superlattices (2017) (0)
First-principles study of structure and properties of the cyclic pentamer of formaldehyde (2012) (0)
Ferroics: magnetic-compass lattice and optical phonon dispersions of dipolar crystals (2005) (0)
Free‐Standing Few‐Layer Tellurene Nanosheets: Simple Solution‐Phase Synthesis and Electronic Structure (2022) (0)
The Nature of Vibrations of a 2-D Disordered Lattice Model with Nano-scale Order (2005) (0)
Doping Dependent Magnetic Structure of Graphene Nanostructures (2009) (0)
Structural Studies of TcO2 by Neutron Powder Diffraction and First‐Principles Calculations. (2007) (0)
First-principles Study of Electronic Structures and Phonons in FeSe$_{1-x}$ (2010) (0)
22pGN-3 Molecular dynamics simulations of ferroelectric domain-wall pinning by defects (2011) (0)
Vacancy defect in bulk and at (10$\overline{1}$0) surface of GaN: A combined first-principles theoretical and experimental analysis (2017) (0)
First-principles theoretical analysis of magnetically tunable topological semimetallic states in antiferromagnetic DyPdBi (2023) (0)
Hg2NF, Analogue of HgO (2019) (0)
Superconductivity of Cobalt in Thin Films (2017) (0)
Effective Hamiltonian study of PbSc$_{1/2}$Nb$_{1/2}$O$_3$ under pressure (2006) (0)
Theory and Simulations of Lattice Thermal Conduction (2019) (0)
Distribution of Electron Charge Centres: A Picture of Bonding Based on Geometric Phases (2006) (0)
Lattice Instabilities, Anharmonicity and Phase Transitions in PbTiO 3 and PbZrO 3 (1995) (0)
Inside Cover: Charge-Transfer Interaction between Few-Layer MoS2 and Tetrathiafulvalene (Chem. Asian J. 8/2013) (2013) (0)
Synthetic Approaches to Borocarbonitrides, BCxN (x = 1—2). (2012) (0)
Supporting Information Oriented Attachment Growth of Anisotropic Meso / Nanoscale MOFs : Tunable Surface Area and CO 2 separation (2017) (0)
Charge Hopping in Glassy Magnets (2012) (0)
Abstract Submitted for the MAR17 Meeting of The American Physical Society Prediction of Robust Non-centrosymmetric Topological Dirac Semi-metallic State in Ternary Half-Heusler Compounds KOUSHIK PAL, (2017) (0)
Stone–Wales Defects in Graphene and Related Two‐Dimensional Nanomaterials (2012) (0)
Ripples and Warping of Graphene: A Theoretical Study (2010) (0)
Tuning Coupled Dynamics of Electrons and Phonons in MoS2 with Strain, Substrate and Electrodes (2018) (0)
Theoretical Performance of Wurtzite and Zincblende InGaN/GaN Multiple Quantum Well Lasers (1998) (0)
eb 2 00 3 Diffusive phase transitions in ferroelectrics and antiferroelectrics (2003) (0)
90-degree Ferroelectric Domains in PbTiO3: Experimental Observation and Molecular Dynamics Simulations (2012) (0)
Operando Analyses of Highly Enhanced Water Splitting by Electronically Modulated Non-noble Metal Carbides (2021) (0)
A densit y functiona l stud y of clean and hydrogen-covered aMoO 3 „ 010 ... : Electroni c structur e and surfac e relaxation (1998) (0)
Bond Stiffening in Nanoclusters and its Consequences (2007) (0)
Co‐Substituted BiFeO 3 : Electronic, Ferroelectric, and Thermodynamic Properties from First Principles (2022) (0)
Pressure tuning of structure, magnetic frustration, and carrier conduction in the Kitaev spin liquid candidate <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Cu</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>IrO</mml:mi><mml:mn>3</mml:mn></mml:msub></mm (2023) (0)
Bond Stiffening in Small Clusters, and its Consequences (2007) (0)
CO adsorption on ionic Pt, Pd and Cu sites in Ce(1-x)M(x)O(2-delta) (M = Pt(2+), Pd(2+), Cu(2+)) (2011) (0)
New Local Pseudopotentials Obtained Via a Charge Density Inversion Approach (2000) (0)
Entropic Stabilization and Descriptors of Structural Transformation in High Entropy Alloys (2023) (0)
Inhomogeneous superconductivity in high-density nonmagnetic cobalt in a polycrystalline Co film (2020) (0)
Ab initio statistical mechanics of the Néel transition in hexagonal YMnO3 : Antiferromagnetic domain walls, vortices, and local magnetoelectric coupling (2023) (0)
Tuning the structure of the skyrmion lattice system Cu2OSeO3 under pressure (2020) (0)
Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO₃ with a Semi-Empirical Effective Hamiltonian (Condensed matter : electronic structure and electrical, magnetic, and optical properties) (2016) (0)
"Giant" magneto-elastic effect, antiferromagnetic domains and topological defects in hexagonal YMnO 3 (2018) (0)
Dynamic Local Distortions in Ferroelectrics (1997) (0)
Tutorial 3: Materials Simulation by First-Principles Density Functional Theory (2010) (0)
Symposium on Nanomaterials for Energy: Structure, Topological Defects, Vibrations and Rippling of Graphene, C1-2x(BN)x and MoS2: First-principles Studies (2015) (0)
Measurement of Optical, Mechanical and Transport properties of the hexagonal closed packed 4H polytype of metallic silver (2013) (0)
Direct Molecular Dynamics Simulations of Electrocaloric Effects in Ferroelectric Materials (2014) (0)
THE EFFECT OF NEAREST NEIGHBOR [Pb─O] DIVACANCY PAIRS ON THE FERROELECTRIC-RELAXOR TRANSITION IN NANO-ORDERED Pb(Sc1/2Nb1/2)O3 (2008) (0)
Front Cover: Hg2 NF, Analogue of HgO (Eur. J. Inorg. Chem. 19/2019) (2019) (0)
Thermoelectric properties of Hf N / ScN metal / semiconductor superlattices : a first-principles study (2016) (0)
Large Scale Simulations of Ferroelectricity in PbSc1/2Nb1/2O3 (2004) (0)
Controlled Confinement of Half-metallic 2D Electron Gas in BaTiO$_3$/Ba$_2$FeReO$_6$/BaTiO$_3$ Heterostructures: A First-principles Study (2016) (0)
Metastable Phase Selection and Low-Temperature Plasticity in Chemically Synthesized Amorphous Al2O3–ZrO2 and Al2O3–Y2O3 (2014) (0)
Band-offsets at BaTiO3/Cu2O heterojunction and enhanced photoelectrochemical response: theory and experiment(Conference Presentation) (2016) (0)
Vibrations and Buckling of Uni-Axially Strained Graphene and BN-Monolayer: A First-Principles Study (2011) (0)
First-principles determination of free energies of ferroelectric phase transitions and domains in BaTiO$_{3}$ and PbTiO$_3 $ (2010) (0)
Metavalent Bonding-Mediated Dual 6s2 Lone Pair Expression Leads to Intrinsic Lattice Shearing in n-Type TlBiSe2. (2023) (0)
Effective Hamiltonian Approach to Ferroelectric Ordering in Oxide Superlattices (2008) (0)
Interaction of oxygen with oxide-supported gold films (2005) (0)
Ti-doped ThO2: a first-principles study of dielectric properties (2008) (0)
Ab initio study of ferromagnetic La (2003) (0)
A ug 1 99 6 ab initio statistical mechanics of the ferroelectric phase transition in PbT iO 3 (1996) (0)
Prediction of Robust Non-centrosymmetric Topological Dirac Semi-metallic State in Ternary Half-Heusler Compounds (2017) (0)
CO2 Utilization Through its Reduction to Methanol: Design of Catalysts Using Quantum Mechanics and Machine Learning (2021) (0)
Vacancy defect in bulk and at ( 10 1 0 ) surface of GaN : A combined first-principles theoretical and experimental analysis (2017) (0)
Temperature Driven Phase Transformation in Zeolitic Imidazolate Framework (2018) (0)
Doping controlled Fano resonance in bilayer 1T'-ReS2: Raman experiments and first-principles theoretical analysis. (2021) (0)
6. Structural Changes in Nanoporous MFI Zeolites Induced by Tetrachloroethene Adsorption: A Joint Experimental and Simulation Study (2011) (0)
First-Principles Determination of Thermal Properties in Nano-Structured Hexagonal Solids with Doping Modifications for Thermal Energy Harvesting (2011) (0)
Theoretical Predictions of Novel Structures , Phenomena and Functionality in 2-D Materials (2016) (0)
Pressure-induced superconductivity in the weak topological insulator BiSe (2022) (0)
Predictive Models of Multi-scale Behavior of Materials: Mechanistic versus Machine Learning Schemes (2019) (0)
Theme Issue on Electronic Structure of Nanostructures and Correlated Nanomaterials: Theory and Experiment (2015) (0)

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