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System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

Chemphyschem, 2011-12, Vol.12 (17), p.3414-3420

2011

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Binding energy of adsorbates on a noble-metal surface: exchange and correlation effects

Physical review letters, 2008-12, Vol.101 (26), p.266106-266106, Article 266106

2008

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GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment

The Journal of chemical physics, 2016-11, Vol.145 (17), p.174305-174305

2016

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Low-Cost Quantum Chemical Methods for Noncovalent Interactions

The journal of physical chemistry letters, 2014-12, Vol.5 (24), p.4275-4284

2014

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Atomically controlled electrochemical nucleation at superionic solid electrolyte surfaces

Nature materials, 2012-04, Vol.11 (6), p.530-535

2012

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Red and blue shift of liquid water’s excited states: A many body perturbation study

The Journal of chemical physics, 2016-08, Vol.145 (6)

2016

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Effect of Doping on Rutile TiO2 Surface Stability and Crystal Shapes

ChemistryOpen (Weinheim), 2022-06, Vol.11 (6), p.e202200077-n/a

2022

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Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (38), p.9282-9292

2013

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Surface structures and thermodynamics of low-index of rutile, brookite and anatase - A comparative DFT study

Applied surface science, 2014, Vol.288, p.275-287

2014

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Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

Journal of chemical theory and computation, 2008-09, Vol.4 (9), p.1449-1459

2008

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Theoretical Study of Polar Spinel Surfaces: Effect of Termination and Cation Inversion on Structure and Stability

Journal of physical chemistry. C, 2020-12, Vol.124 (52), p.28520-28530

2020

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The structure of reconstructed chalcopyrite surfaces

Surface science, 2018-03, Vol.669, p.1-9

2018

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Theoretical study of the adsorption of benzene on coinage metals

Beilstein journal of organic chemistry, 2014-08, Vol.10 (1), p.1775-1784

2014

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The Electrochemical Synthesis of Polycationic Clusters

Angewandte Chemie (International ed.), 2016-01, Vol.55 (3), p.1173-1177

International ed. in English, 2016

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BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations

Journal of computational chemistry, 2022-05, Vol.43 (12), p.839-846

2022

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BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations

Journal of computational chemistry, 2021-06, Vol.42 (15), p.1064-1072

2021

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Effect of Surface Free Energies and Particle Diameter on the Ti 3 O 5 β → λ Phase Transition Temperature: A Theoretical Study

Journal of physical chemistry. C, 2024-08, Vol.128 (32), p.13402-13409

2024

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Theoretical Study on Proton Migration on the CaMnO3 Surface

Journal of physical chemistry. C, 2024-08, Vol.128 (31), p.12792-12798

2024

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Theoretical Study on Proton Migration on the CaMnO 3 Surface

Journal of physical chemistry. C, 2024-08, Vol.128 (31), p.12792-12798

2024

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Research Update: Photoelectrochemical water splitting and photocatalytic hydrogen production using ferrites (MFe2O4) under visible light irradiation

APL materials, 2015-10, Vol.3 (10), p.104001-104001-15

2015

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Revisiting CaMnO3 as a Proton ConductorA Theoretical Perspective

Journal of physical chemistry. C, 2024-04, Vol.128 (13), p.5429-5435

2024

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Revisiting CaMnO 3 as a Proton Conductor─A Theoretical Perspective

Journal of physical chemistry. C, 2024-04, Vol.128 (13), p.5429-5435

2024

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Density Functional Theory Study for the Stability and Ionic Conductivity of Li2O Surfaces

Journal of physical chemistry. C, 2009-01, Vol.113 (2), p.672-676

2009

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Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties

Journal of computational chemistry, 2020-01, Vol.41 (3), p.258-265

2020

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Anisotropy of the Pressure Effect in the Ti 3 O 5 Phase Transition Process Resolved by Direction-Dependent Interface Propagation

Journal of physical chemistry. C, 2023-10, Vol.127 (41), p.20530-20538

2023

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System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

Binding energy of adsorbates on a noble-metal surface: exchange and correlation effects

GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment

Low-Cost Quantum Chemical Methods for Noncovalent Interactions

Atomically controlled electrochemical nucleation at superionic solid electrolyte surfaces

Red and blue shift of liquid water’s excited states: A many body perturbation study

Effect of Doping on Rutile TiO2 Surface Stability and Crystal Shapes

Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

Surface structures and thermodynamics of low-index of rutile, brookite and anatase - A comparative DFT study

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

Theoretical Study of Polar Spinel Surfaces: Effect of Termination and Cation Inversion on Structure and Stability

The structure of reconstructed chalcopyrite surfaces

Theoretical study of the adsorption of benzene on coinage metals

The Electrochemical Synthesis of Polycationic Clusters

BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations

BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations

Effect of Surface Free Energies and Particle Diameter on the Ti 3 O 5 β → λ Phase Transition Temperature: A Theoretical Study

Theoretical Study on Proton Migration on the CaMnO3 Surface

Theoretical Study on Proton Migration on the CaMnO 3 Surface

Research Update: Photoelectrochemical water splitting and photocatalytic hydrogen production using ferrites (MFe2O4) under visible light irradiation

Revisiting CaMnO3 as a Proton ConductorA Theoretical Perspective

Revisiting CaMnO 3 as a Proton Conductor─A Theoretical Perspective

Density Functional Theory Study for the Stability and Ionic Conductivity of Li2O Surfaces

Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties

Anisotropy of the Pressure Effect in the Ti 3 O 5 Phase Transition Process Resolved by Direction-Dependent Interface Propagation

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