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Journal Articles

Correcting implicit solvation at metal/water interfaces through the incorporation of competitive water adsorption

Kwanpyung Lee, J. R. Schmidt

J. Chem. Phys. 161, 041103 (2024)

https://doi.org/10.1063/5.0222077

Published: July 2024

View articletitled, Correcting implicit solvation at metal/water interfaces through the incorporation of competitive water adsorption

Journal Articles

An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition

S. M. Rezwanul Islam, Foroogh Khezeli, Stefan Ringe, Craig Plaisance

J. Chem. Phys. 159, 234117 (2023)

https://doi.org/10.1063/5.0176308

Published: December 2023

View articletitled, An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition

Includes: Supplementary data

Journal Articles

Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma, Moritz Humer, Andreas Grüneis, Georg Kresse

J. Chem. Phys. 159, 044109 (2023)

https://doi.org/10.1063/5.0156657

Published: July 2023

View articletitled, Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

Journal Articles

Theoretical insights into the support effect on the NO activation over platinum-group metal catalysts

Pei Zhao, Masahiro Ehara

J. Chem. Phys. 158, 134701 (2023)

https://doi.org/10.1063/5.0145586

Published: April 2023

View articletitled, Theoretical insights into the support effect on the NO activation over platinum-group metal catalysts

Includes: Supplementary data

Journal Articles

Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods

Moritz Humer, Michael E. Harding, Martin Schlipf, Amir Taheridehkordi, Zoran Sukurma, Wim Klopper, Georg Kresse

J. Chem. Phys. 157, 194113 (2022)

https://doi.org/10.1063/5.0124019

Published: November 2022

View articletitled, Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods

Includes: Supplementary data

Journal Articles

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

James W. Furness, Aaron D. Kaplan, Jinliang Ning, John P. Perdew, Jianwei Sun

J. Chem. Phys. 156, 034109 (2022)

https://doi.org/10.1063/5.0073623

Published: January 2022

View articletitled, Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

Includes: Supplementary data

Journal Articles

The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study

Rita Maji, Julia Contreras-García, Nathalie Capron, Elena Degoli, Eleonora Luppi

J. Chem. Phys. 155, 174704 (2021)

https://doi.org/10.1063/5.0067252

Published: November 2021

View articletitled, The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study

Includes: Supplementary data

Journal Articles

Fast, accurate enthalpy differences in spin crossover crystals from DFT+U

Miriam Ohlrich, Ben J. Powell

J. Chem. Phys. 153, 104107 (2020)

https://doi.org/10.1063/5.0020706

Published: September 2020

View articletitled, Fast, accurate enthalpy differences in spin crossover crystals from DFT+U

Includes: Supplementary data

Journal Articles

Implicit self-consistent electrolyte model in plane-wave density-functional theory

Kiran Mathew, V. S. Chaitanya Kolluru, Srinidhi Mula, Stephan N. Steinmann, Richard G. Hennig

J. Chem. Phys. 151, 234101 (2019)

https://doi.org/10.1063/1.5132354

Published: December 2019

View articletitled, Implicit self-consistent electrolyte model in plane-wave density-functional theory

Journal Articles

Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature

Sabry G. Moustafa, Andrew J. Schultz, David A. Kofke

J. Chem. Phys. 149, 124109 (2018)

https://doi.org/10.1063/1.5043614

Published: September 2018

View articletitled, Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature

Journal Articles

Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

Yelda Kadioglu, Juan A. Santana, H. Duygu Özaydin, Fatih Ersan, O. Üzengi Aktürk, Ethem Aktürk, Fernando A. Reboredo

J. Chem. Phys. 148, 214706 (2018)

https://doi.org/10.1063/1.5026120

Published: June 2018

View articletitled, Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

Includes: Supplementary data

Journal Articles

Embedding for bulk systems using localized atomic orbitals

F. Libisch, M. Marsman, J. Burgdörfer, G. Kresse

J. Chem. Phys. 147, 034110 (2017)

https://doi.org/10.1063/1.4993795

Published: July 2017

View articletitled, Embedding for bulk systems using localized atomic orbitals

Journal Articles

Communication: Calculations of the (2 × 1)-O reconstruction kinetics on Cu(110)

Xin Lian, Penghao Xiao, Renlong Liu, Graeme Henkelman

J. Chem. Phys. 146, 111101 (2017)

https://doi.org/10.1063/1.4978578

Published: March 2017

View articletitled, Communication: Calculations of the (2 × 1)-O reconstruction kinetics on Cu(110)

Includes: Supplementary data

Journal Articles

Guiding ab initio calculations by alchemical derivatives

M. to Baben, J. O. Achenbach, O. A. von Lilienfeld

J. Chem. Phys. 144, 104103 (2016)

https://doi.org/10.1063/1.4943372

Published: March 2016

View articletitled, Guiding ab initio calculations by alchemical derivatives

Journal Articles

Boron-tuning transition temperature of vanadium dioxide from rutile to monoclinic phase

J. J. Zhang, H. Y. He, Y. Xie, B. C. Pan

J. Chem. Phys. 141, 194707 (2014)

https://doi.org/10.1063/1.4901514

Published: November 2014

View articletitled, Boron-tuning transition temperature of vanadium dioxide from rutile to monoclinic phase

Journal Articles

Adsorption and dissociation of oxygen molecules on Si(111)-(7×7) surface

Chun-Yao Niu, Jian-Tao Wang

J. Chem. Phys. 139, 194709 (2013)

https://doi.org/10.1063/1.4832340

Published: November 2013

View articletitled, Adsorption and dissociation of oxygen molecules on Si(111)-(7×7) surface

Includes: Supplementary data

Journal Articles

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Yanchao Wang, Maosheng Miao, Jian Lv, Li Zhu, Ketao Yin, Hanyu Liu, Yanming Ma

J. Chem. Phys. 137, 224108 (2012)

https://doi.org/10.1063/1.4769731

Published: December 2012

View articletitled, An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Journal Articles

Database of atomistic reaction mechanisms with application to kinetic Monte Carlo

Rye Terrell, Matthew Welborn, Samuel T. Chill, Graeme Henkelman

J. Chem. Phys. 137, 014105 (2012)

https://doi.org/10.1063/1.4730746

Published: July 2012

View articletitled, Database of atomistic reaction mechanisms with application to kinetic Monte Carlo

Journal Articles

A generalized solid-state nudged elastic band method

Daniel Sheppard, Penghao Xiao, William Chemelewski, Duane D. Johnson, Graeme Henkelman

J. Chem. Phys. 136, 074103 (2012)

https://doi.org/10.1063/1.3684549

Published: February 2012

View articletitled, A generalized solid-state nudged elastic band method

Journal Articles

First principles analysis of the initial oxidation of Si(001) and Si(111) surfaces terminated with H and CH₃

Huashan Li, Zhibin Lin, Zhigang Wu, Mark T. Lusk

J. Chem. Phys. 136, 064507 (2012)

https://doi.org/10.1063/1.3682782

Published: February 2012

View articletitled, First principles analysis of the initial oxidation of Si(001) and Si(111) surfaces terminated with H and CH3

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Correcting implicit solvation at metal/water interfaces through the incorporation of competitive water adsorption

An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition

Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

Theoretical insights into the support effect on the NO activation over platinum-group metal catalysts

Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study

Fast, accurate enthalpy differences in spin crossover crystals from DFT+U

Implicit self-consistent electrolyte model in plane-wave density-functional theory

Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature

Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

Embedding for bulk systems using localized atomic orbitals

Communication: Calculations of the (2 × 1)-O reconstruction kinetics on Cu(110)

Guiding ab initio calculations by alchemical derivatives

Boron-tuning transition temperature of vanadium dioxide from rutile to monoclinic phase

Adsorption and dissociation of oxygen molecules on Si(111)-(7×7) surface

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Database of atomistic reaction mechanisms with application to kinetic Monte Carlo

A generalized solid-state nudged elastic band method

First principles analysis of the initial oxidation of Si(001) and Si(111) surfaces terminated with H and CH₃

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