List of works - Umesh Waghmare

2D-GaS as a Photocatalyst for Water Splitting to Produce H₂

scientific article published on 06 July 2015

A combined experimental and theoretical study of the structural, electronic and vibrational properties of bulk and few-layer Td-WTe2.

scientific article

A first-principles study of pressure-induced phase transformation in a rare-earth formate framework

scientific article published on 29 June 2016

A stable, quasi-2D modification of silver: optical, electronic, vibrational and mechanical properties, and first principles calculations.

scientific article published on 4 December 2013

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

scientific article published on 13 June 2016

Adsorption and splitting of H2S on 2D-ZnO(1-x)N(y): first-principles analysis

scientific article published in June 2014

Ambient Stable Tetragonal and Orthorhombic Phases in Penta-Twinned Bipyramidal Au Microcrystals

scientific article published on 20 February 2015

An improved d-band model of the catalytic activity of magnetic transition metal surfaces

scientific article

BCN: a graphene analogue with remarkable adsorptive properties

scientific article published in January 2010

Bonding heterogeneity and lone pair induced anharmonicity resulted in ultralow thermal conductivity and promising thermoelectric properties in n-type AgPbBiSe3.

scientific article published on 3 April 2019

Borocarbonitrides, BxCyNz

Carbon nanotubes with an extended line defect

scientific article published on 01 December 2008

Cd2NF, an analogue of CdO

scientific article published on 01 July 2018

Charge-transfer interaction between few-layer MoS2 and tetrathiafulvalene.

scientific article published on 16 April 2013

Chemical Route to Twisted Graphene, Graphene Oxide and Boron Nitride

scientific article published on 11 March 2020

Chemical control of polar behavior in bicomponent short-period superlattices

scholarly article in Physical Review B, vol. 81 no. 23, June 2010

Chemical storage of hydrogen in few-layer graphene ⬇️

scientific article published on January 31, 2011

Closed-cage clusters in the gaseous and condensed phases derived from sonochemically synthesized MoS2 nanoflakes

scientific article

Covalent Functionalization of Nanosheets of MoS2 and MoSe2 by Substituted Benzenes and Other Organic Molecules.

scientific article published on 17 November 2016

Crystal Structure and Band Gap Engineering in Polyoxometalate-Based Inorganic-Organic Hybrids.

scientific article published on 17 March 2016

Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from ab initio calculations

scientific article published on 05 August 2019

Dependence of the Properties of 2D Nanocomposites Generated by Covalent Crosslinking of Nanosheets on the Interlayer Separation: A Combined Experimental and Theoretical Study

scientific article published on 12 June 2019

Destabilizing excitonic insulator phase by pressure tuning of exciton-phonon coupling

scientific article published in 2020

Dopant-vacancy binding effects in Li-doped magnesium hydride

scientific article

Effect of Nitrogen Substitution in V2 O3 on the Metal-Insulator Transition

scientific article published on 23 July 2015

Effect of Nitrogen and Fluorine Co-substitution on the Structure and Magnetic Properties of Cr2 O3

scientific article published on 09 March 2015

Effect of co-substitution of nitrogen and fluorine in BaTiO3 on ferroelectricity and other properties

scientific article published in August 2013

Electric and magnetic polarizabilities of hexagonalLn2CuTiO6(Ln=Y, Dy, Ho, Er, and Yb)

scholarly article in Physical Review B, vol. 82 no. 13, October 2010

Electronic structure of carbon doped boron nitride nanotubes: a first-principles study

scientific article published on 01 August 2008

Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6

scientific article published on 05 May 2008

Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study

scientific article (publication date: February 2010)

Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study

article

Emergence of a weak topological insulator from the BixSey family

Emergence of ferroelectricity at a metal-semiconductor transition in a 1T monolayer of MoS2

scientific article published on 15 April 2014

Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation.

scientific article published in May 2015

Evidence of a pseudogap driven by competing orders of multi-band origin in the ferromagnetic superconductor Sr0.5Ce0.5FBiS2 ⬇️

scientific article published on 19 April 2016

Evidence of scaling in the high pressure phonon dispersion relations of some elemental solids.

scientific article

Extraordinary Changes in the Electronic Structure and Properties of CdS and ZnS by Anionic Substitution: Cosubstitution of P and Cl in Place of S

scientific article published on 01 June 2015

Ferroelectric phase transitions in ultrathin films of BaTiO3

scientific article published on 16 August 2007

First-principles analysis of ZrN/ScN metal/semiconductor superlattices for thermoelectric energy conversion

article

First-principles analysis of electron correlation, spin ordering and phonons in the normal state of FeSe1 −x ⬇️

scientific article published on 03 September 2010

First-principles study of wurtzite-structure MnO

scholarly article in Physical Review B, vol. 70 no. 20, November 2004

First-principles theory, coarse-grained models, and simulations of ferroelectrics

scientific article published on 31 October 2014

Graphene analogues of BN: novel synthesis and properties

scientific article published in March 2010

Graphene: A Reusable Substrate for Unprecedented Adsorption of Pesticides

scientific article published on 24 September 2012

High Power Factor and Enhanced Thermoelectric Performance of SnTe-AgInTe2: Synergistic Effect of Resonance Level and Valence Band Convergence

scientific article published on 22 September 2016

Interaction of different metal ions with carboxylic acid group: a quantitative study

scientific article

Intrinsic Rattler-Induced Low Thermal Conductivity in Zintl Type TlInTe2.

scientific article

Intrinsically Low Thermal Conductivity and High Carrier Mobility in Dual Topological Quantum Material, n-Type BiTe

scientific article published on 12 February 2020

Is There a Lower Size Limit for Superconductivity?

scientific article published on 5 October 2017

Localized Vibrations of Bi Bilayer Leading to Ultralow Lattice Thermal Conductivity and High Thermoelectric Performance in Weak Topological Insulator n-Type BiSe

scientific article published on 11 April 2018

Multiferroic behavior in elemental selenium below 40 K: effect of electronic topology

scientific article published on 01 January 2013

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).

scientific article published on 11 November 2008

Novel hexagonal polytypes of silver: growth, characterization and first-principles calculations

scientific article published on 25 July 2011

Origin of Enhanced Reducibility/Oxygen Storage Capacity of Ce1-xTixO2Compared to CeO2or TiO2

Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis

scientific article published on 21 March 2018

Phase Transitions of AlFeO3 and GaFeO3 from the Chiral Orthorhombic (Pna21) Structure to the Rhombohedral (R3̅c) Structure ⬇️

scientific article published on August 26, 2011

Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets

article

Photochemical Water Splitting by Bismuth Chalcogenide Topological Insulators

scientific article published on 6 July 2017

Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model

scientific article published on 15 December 2020

Prediction of Coupled Electronic and Phononic Ferroelectricity in Strained 2D h-NbN: First-Principles Theoretical Analysis

scientific article published on 01 July 2019

Pressure induced band inversion, electronic and structural phase transitions in InTe: A combined experimental and theoretical study

scholarly article in Physical Review B, vol. 97 no. 15, April 2018

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?

Realization of Both n- and p-Type GeTe Thermoelectrics: Electronic Structure Modulation by AgBiSe2 Alloying

scientific article published on 02 December 2019

Reducibility of Ce1-xZrxO2: Origin of Enhanced Oxygen Storage Capacity

Remarkable properties of ZnO heavily substituted with nitrogen and fluorine, ZnO(1-x)(N,F)x

scientific article published on 28 June 2013

Remarkable uptake of CO2 and CH4 by graphene-Like borocarbonitrides, BxCyNz

scientific article published on 25 August 2011

Rich coordination chemistry of Au adatoms in gold sulfide monolayer on Au(111)

scientific article published on 01 August 2006

Role of van der Waals interaction in enhancing the photon absorption capability of the MoS2/2D heterostructure

scientific article published on 17 January 2020

Scale-free ferroelectricity induced by flat phonon bands in HfO2

scientific article

Sensing behavior of atomically thin-layered MoS2 transistors

scientific article

Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet ⬇️

scientific article published on August 25, 2010

Simulation of Crystals with Chemical Disorder at Lattice Sites

article published in 2012

Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: a first-principles study

scientific article

Smaller is Plastic: Polymorphic Structures and Mechanism of Deformation in Nanoscale hcp Metals.

scientific article published on 7 May 2015

Soft Phonon Modes Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance in AgCuTe.

scientific article published on 28 February 2018

Stabilizing n-Type Cubic GeSe by Entropy-Driven Alloying of AgBiSe2 : Ultralow Thermal Conductivity and Promising Thermoelectric Performance

scientific article published on 15 October 2018

Stacking Faults and Mechanical Behavior beyond the Elastic Limit of an Imidazole-Based Metal Organic Framework: ZIF-8.

scientific article published on 25 September 2013

Strain induced Z2 topological insulating state of β-As2Te3 ⬇️

Structural Features and HER activity of Cadmium Phosphohalides

scientific article published on 10 April 2019

Structural and Electronic Descriptors of Catalytic Activity of Graphene-Based Materials: First-Principles Theoretical Analysis.

scientific article published on 28 December 2017

Structural instabilities and wrinkles at the grain boundaries in 2-D h-BN: a first-principles analysis

scientific article published on 08 September 2014

Structural studies of TcO2 by neutron powder diffraction and first-principles calculations

scientific article published on 27 July 2007

Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the δ-NH4V4O10 electrode: a first-principles study

scientific article published on 21 March 2016

Structural, Optical, and Electronic Properties of Wide Bandgap Perovskites: Experimental and Theoretical Investigations

scientific article published on 20 May 2016

Structure of incommensurate gold sulfide monolayer on Au(111).

scientific article published in September 2007

Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As

scientific article published on 01 September 2004

Synthesis, characterization, photocatalysis, and varied properties of TiO2 cosubstituted with nitrogen and fluorine

scientific article published on 05 September 2013

Tailoring of Electronic Structure and Thermoelectric Properties of a Topological Crystalline Insulator by Chemical Doping

scientific article published on 28 October 2015

Temperature dependent reversible p-n-p type conduction switching with colossal change in thermopower of semiconducting AgCuS

scientific article published on 29 August 2014

Temperature effects on the Raman spectra of graphenes: dependence on the number of layers and doping ⬇️

scientific article published on January 13, 2011

Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis

scientific article published on 04 September 2014

The Origin of Ultralow Thermal Conductivity in InTe: Lone-Pair-Induced Anharmonic Rattling

scientific article published on 25 February 2016

Theoretical Prediction of New High-Performance Lead-Free Piezoelectrics

scholarly article by Pio Baettig et al published March 2005 in Chemistry of Materials

Thermal expansion, anharmonicity and temperature-dependent Raman spectra of single- and few-layer MoSe₂ and WSe₂

article by Dattatray J Late et al published 6 June 2014 in ChemPhysChem

Thermoelectric properties of HfN/ScN metal/semiconductor superlattices: a first-principles study

scientific article published on October 17, 2012

Thermoelectric properties of materials with nontrivial electronic topology

TiNF and related analogues of TiO2: A Combined Experimental and Theoretical Study

scientific article published on 20 November 2018

Transient Species Mediating Energy Transfer to Spin-Forbidden Mn d States in II–VI Semiconductor Quantum Dots

Two-Dimensional Rectangular and Honeycomb Lattices of NbN: Emergence of Piezoelectric and Photocatalytic Properties at Nanoscale

scientific article published on 25 November 2015

Ultralow Thermal Conductivity in Chain-like TlSe Due to Inherent Tl+ Rattling

scientific article published on 13 December 2019

Unique Features of the Photocatalytic Reduction of H2O and CO2 by New Catalysts Based on the Analogues of CdS, Cd4P2X3 (X = Cl, Br, I).

scientific article published on 26 December 2017

Unusual dielectric response in B-site size-disordered hexagonal transition metal oxides

Unusual electronic properties of a low-temperature phase of Ag4SSe

Vibrational properties of single-wall carbon nanotubes: a first-principles study.

scientific article

Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges

scientific article published on 12 January 2010

Zn2NF and Related Analogues of ZnO.

scientific article published on 24 June 2016

List of works by Umesh Waghmare

2D-GaS as a Photocatalyst for Water Splitting to Produce H₂

A combined experimental and theoretical study of the structural, electronic and vibrational properties of bulk and few-layer Td-WTe2.

A first-principles study of pressure-induced phase transformation in a rare-earth formate framework

A stable, quasi-2D modification of silver: optical, electronic, vibrational and mechanical properties, and first principles calculations.

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

Adsorption and splitting of H2S on 2D-ZnO(1-x)N(y): first-principles analysis

Ambient Stable Tetragonal and Orthorhombic Phases in Penta-Twinned Bipyramidal Au Microcrystals

An improved d-band model of the catalytic activity of magnetic transition metal surfaces

BCN: a graphene analogue with remarkable adsorptive properties

Bonding heterogeneity and lone pair induced anharmonicity resulted in ultralow thermal conductivity and promising thermoelectric properties in n-type AgPbBiSe3.

Borocarbonitrides, BxCyNz

Carbon nanotubes with an extended line defect

Cd2NF, an analogue of CdO

Charge-transfer interaction between few-layer MoS2 and tetrathiafulvalene.

Chemical Route to Twisted Graphene, Graphene Oxide and Boron Nitride

Chemical control of polar behavior in bicomponent short-period superlattices

Chemical storage of hydrogen in few-layer graphene ⬇️

Closed-cage clusters in the gaseous and condensed phases derived from sonochemically synthesized MoS2 nanoflakes

Covalent Functionalization of Nanosheets of MoS2 and MoSe2 by Substituted Benzenes and Other Organic Molecules.

Crystal Structure and Band Gap Engineering in Polyoxometalate-Based Inorganic-Organic Hybrids.

Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from ab initio calculations

Dependence of the Properties of 2D Nanocomposites Generated by Covalent Crosslinking of Nanosheets on the Interlayer Separation: A Combined Experimental and Theoretical Study

Destabilizing excitonic insulator phase by pressure tuning of exciton-phonon coupling

Dopant-vacancy binding effects in Li-doped magnesium hydride

Effect of Nitrogen Substitution in V2 O3 on the Metal-Insulator Transition

Effect of Nitrogen and Fluorine Co-substitution on the Structure and Magnetic Properties of Cr2 O3

Effect of co-substitution of nitrogen and fluorine in BaTiO3 on ferroelectricity and other properties

Electric and magnetic polarizabilities of hexagonalLn2CuTiO6(Ln=Y, Dy, Ho, Er, and Yb)

Electronic structure of carbon doped boron nitride nanotubes: a first-principles study

Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6

Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study

Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study

Emergence of a weak topological insulator from the BixSey family

Emergence of ferroelectricity at a metal-semiconductor transition in a 1T monolayer of MoS2

Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation.

Evidence of a pseudogap driven by competing orders of multi-band origin in the ferromagnetic superconductor Sr0.5Ce0.5FBiS2 ⬇️

Evidence of scaling in the high pressure phonon dispersion relations of some elemental solids.

Extraordinary Changes in the Electronic Structure and Properties of CdS and ZnS by Anionic Substitution: Cosubstitution of P and Cl in Place of S

Ferroelectric phase transitions in ultrathin films of BaTiO3

First-principles analysis of ZrN/ScN metal/semiconductor superlattices for thermoelectric energy conversion

First-principles analysis of electron correlation, spin ordering and phonons in the normal state of FeSe1 −x ⬇️

First-principles study of wurtzite-structure MnO

First-principles theory, coarse-grained models, and simulations of ferroelectrics

Graphene analogues of BN: novel synthesis and properties

Graphene: A Reusable Substrate for Unprecedented Adsorption of Pesticides

High Power Factor and Enhanced Thermoelectric Performance of SnTe-AgInTe2: Synergistic Effect of Resonance Level and Valence Band Convergence

Interaction of different metal ions with carboxylic acid group: a quantitative study

Intrinsic Rattler-Induced Low Thermal Conductivity in Zintl Type TlInTe2.

Intrinsically Low Thermal Conductivity and High Carrier Mobility in Dual Topological Quantum Material, n-Type BiTe

Is There a Lower Size Limit for Superconductivity?

Localized Vibrations of Bi Bilayer Leading to Ultralow Lattice Thermal Conductivity and High Thermoelectric Performance in Weak Topological Insulator n-Type BiSe

Multiferroic behavior in elemental selenium below 40 K: effect of electronic topology

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).

Novel hexagonal polytypes of silver: growth, characterization and first-principles calculations

Origin of Enhanced Reducibility/Oxygen Storage Capacity of Ce1-xTixO2Compared to CeO2or TiO2

Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis

Phase Transitions of AlFeO3 and GaFeO3 from the Chiral Orthorhombic (Pna21) Structure to the Rhombohedral (R3̅c) Structure ⬇️

Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets

Photochemical Water Splitting by Bismuth Chalcogenide Topological Insulators

Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model

Prediction of Coupled Electronic and Phononic Ferroelectricity in Strained 2D h-NbN: First-Principles Theoretical Analysis

Pressure induced band inversion, electronic and structural phase transitions in InTe: A combined experimental and theoretical study

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?

Realization of Both n- and p-Type GeTe Thermoelectrics: Electronic Structure Modulation by AgBiSe2 Alloying

Reducibility of Ce1-xZrxO2: Origin of Enhanced Oxygen Storage Capacity

Remarkable properties of ZnO heavily substituted with nitrogen and fluorine, ZnO(1-x)(N,F)x

Remarkable uptake of CO2 and CH4 by graphene-Like borocarbonitrides, BxCyNz

Rich coordination chemistry of Au adatoms in gold sulfide monolayer on Au(111)

Role of van der Waals interaction in enhancing the photon absorption capability of the MoS2/2D heterostructure

Scale-free ferroelectricity induced by flat phonon bands in HfO2

Sensing behavior of atomically thin-layered MoS2 transistors

Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet ⬇️

Simulation of Crystals with Chemical Disorder at Lattice Sites

Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: a first-principles study

Smaller is Plastic: Polymorphic Structures and Mechanism of Deformation in Nanoscale hcp Metals.

Soft Phonon Modes Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance in AgCuTe.

Stabilizing n-Type Cubic GeSe by Entropy-Driven Alloying of AgBiSe2 : Ultralow Thermal Conductivity and Promising Thermoelectric Performance

Stacking Faults and Mechanical Behavior beyond the Elastic Limit of an Imidazole-Based Metal Organic Framework: ZIF-8.

Strain induced Z2 topological insulating state of β-As2Te3 ⬇️