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Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.587-601

2017

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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

The Journal of chemical physics, 2020-05, Vol.152 (19), p.194103-194103

2020

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Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction

The Journal of chemical physics, 2018-09, Vol.149 (10), p.104702-104702

2018

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Charge distribution and Fermi level in bimetallic nanoparticles

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (4), p.2924-2931

2016

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Dissolution of NaCl nanocrystals: an ab initio molecular dynamics study

Physical chemistry chemical physics : PCCP, 2014-09, Vol.16 (33), p.17437-17446

2014

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Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl-water interface

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (41), p.22545-22554

2014

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Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes

Journal of physical chemistry. C, 2015-07, Vol.119 (28), p.16166-16178

2015

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Theoretical Insight into the Hydrogen Evolution Activity of Open-Ended Carbon Nanotubes

The journal of physical chemistry letters, 2015-10, Vol.6 (19), p.3956-3960

2015

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Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (24), p.16231-16241

2017

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Electrochemical Activation of Single-Walled Carbon Nanotubes with Pseudo-Atomic-Scale Platinum for the Hydrogen Evolution Reaction

ACS catalysis, 2017-05, Vol.7 (5), p.3121-3130

2017

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Ion Transport through a Water–Organic Solvent Liquid–Liquid Interface: A Simulation Study

The journal of physical chemistry. B, 2014-06, Vol.118 (22), p.5957-5970

2014

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Charge distribution and Fermi level in bimetallic nanoparticlesElectronic supplementary information (ESI) available: Details of the computational methods, additional results as tables and figures, more comprehensive theory of contact electrification. See DOI: 10.1039/c5cp07116j

2016-01

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Hydrogen adsorption on MoS 2 -surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Physical chemistry chemical physics : PCCP, 2017-06, Vol.19 (24), p.16231-16241

2017

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Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverageElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03068a

2017-06

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Molecular Resolution of the Water Interface at an Alkali Halide with Terraces and Steps

Journal of physical chemistry. C, 2016-09, Vol.120 (35), p.19714-19722

2016

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Dissolution of NaCl nanocrystals: an ab initiomolecular dynamics study

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (33), p.17437-17446

2014

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Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl-water interfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp02375g

2014-10

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Ab initioKinetic Monte Carlo simulations of dissolution at the NaCl-water interface

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (41), p.22545-22554

2014

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Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction

Charge distribution and Fermi level in bimetallic nanoparticles

Dissolution of NaCl nanocrystals: an ab initio molecular dynamics study

Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl-water interface

Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes

Theoretical Insight into the Hydrogen Evolution Activity of Open-Ended Carbon Nanotubes

Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Electrochemical Activation of Single-Walled Carbon Nanotubes with Pseudo-Atomic-Scale Platinum for the Hydrogen Evolution Reaction

Ion Transport through a Water–Organic Solvent Liquid–Liquid Interface: A Simulation Study

Charge distribution and Fermi level in bimetallic nanoparticlesElectronic supplementary information (ESI) available: Details of the computational methods, additional results as tables and figures, more comprehensive theory of contact electrification. See DOI: 10.1039/c5cp07116j

Hydrogen adsorption on MoS 2 -surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverageElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03068a

Molecular Resolution of the Water Interface at an Alkali Halide with Terraces and Steps

Dissolution of NaCl nanocrystals: an ab initiomolecular dynamics study

Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl-water interfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp02375g

Ab initioKinetic Monte Carlo simulations of dissolution at the NaCl-water interface

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