Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation

Christian F. J. Walther; Serguei Patchkovskii; Thomas Heine

doi:10.1063/1.4813122

Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation

The Journal of Chemical Physics ◽

10.1063/1.4813122 ◽

2013 ◽

Vol 139 (3) ◽

pp. 034110 ◽

Cited By ~ 4

Author(s):

Christian F. J. Walther ◽

Serguei Patchkovskii ◽

Thomas Heine

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Liquid Density ◽

Functional Theory ◽

Grand Canonical

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Electrocatalytic Reduction of CO2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c07484 ◽

2021 ◽

Author(s):

Yousef A. Alsunni ◽

Abdulaziz W. Alherz ◽

Charles B. Musgrave

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electrocatalytic Reduction ◽

Functional Theory ◽

Reduction Of Co2 ◽

Grand Canonical ◽

Electrocatalytic Reduction Of Co2

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Structure of Inhomogeneous Attractive and Repulsive Hard-Core Yukawa Fluid: Grand Canonical Monte Carlo Simulation and Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp045112h ◽

2005 ◽

Vol 109 (8) ◽

pp. 3512-3518 ◽

Cited By ~ 33

Author(s):

Feng-Qi You ◽

Yang-Xin Yu ◽

Guang-Hua Gao

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Hard Core ◽

Density Functional Theory Study ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Yukawa Fluid ◽

Grand Canonical

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Ruthenium single-atom catalysis for electrocatalytic nitrogen reduction unveiled by grand canonical density functional theory

Journal of Materials Chemistry A ◽

10.1039/d0ta06672a ◽

2020 ◽

Vol 8 (39) ◽

pp. 20402-20407

Author(s):

Yujin Ji ◽

Yifan Li ◽

Huilong Dong ◽

Lifeng Ding ◽

Youyong Li

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Catalytic Site ◽

Single Atom ◽

Functional Theory ◽

Nitrogen Reduction ◽

Grand Canonical

Grand canonical density functional theory calculations reveal that the Ru–N4 motif is the superior catalytic site for eNRR rather than the Ru–N3 motif.

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Competitive Adsorption of Methanol–Acetone on Surface Functionalization (−COOH, −OH, −NH2, and −SO3H): Grand Canonical Monte Carlo and Density Functional Theory Simulations

ACS Applied Materials & Interfaces ◽

10.1021/acsami.9b10804 ◽

2019 ◽

Vol 11 (37) ◽

pp. 34241-34250 ◽

Cited By ~ 7

Author(s):

Yang Guo ◽

Zheng Zeng ◽

Liqing Li ◽

Changqing Su ◽

Ruofei Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Surface Functionalization ◽

Density Functional ◽

Competitive Adsorption ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Grand Canonical

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Density Functional Theory and Grand Canonical Monte Carlo Simulations of the Hydrogen Storage Properties of Partially Truncated and Open Cage C 60 Fullerenes

Chinese Physics Letters ◽

10.1088/0256-307x/28/11/113102 ◽

2011 ◽

Vol 28 (11) ◽

pp. 113102 ◽

Cited By ~ 1

Author(s):

Xiao-Dong Li ◽

Yong-Jian Tang ◽

Xin-Lu Cheng ◽

Hong Zhang

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Hydrogen Storage ◽

Monte Carlo Simulations ◽

Density Functional ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Hydrogen Storage Properties ◽

Grand Canonical ◽

Storage Properties

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Local thermodynamic mapping for effective liquid density-functional theory

Physical Review A ◽

10.1103/physreva.45.5654 ◽

1992 ◽

Vol 45 (8) ◽

pp. 5654-5659 ◽

Cited By ~ 8

Author(s):

Agathagelos Kyrlidis ◽

Robert A. Brown

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Liquid Density ◽

Functional Theory

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Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

The Journal of Chemical Physics ◽

10.1063/1.3624890 ◽

2011 ◽

Vol 135 (8) ◽

pp. 084107 ◽

Cited By ~ 13

Author(s):

Miho Isegawa ◽

Jiali Gao ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Functional Theory ◽

Fragment Method ◽

Grand Canonical

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A density functional theory and grand canonical Monte Carlo simulations study the hydrogen storage on the Li-decorated net-τ

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2021.04.027 ◽

2021 ◽

Author(s):

Mingmin Shi ◽

Qiang Wu ◽

Xin Huang ◽

Zhaoshun Meng ◽

Yunhui Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Hydrogen Storage ◽

Monte Carlo Simulations ◽

Density Functional ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Grand Canonical

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Heisenberg Spin Hamiltonian Derived from a Multiple Grand Canonical Spin Density Functional Theory with a Principal Nonlocal Exchange–Correlation Energy Functional

Journal of the Physical Society of Japan ◽

10.7566/jpsj.91.014702 ◽

2022 ◽

Vol 91 (1) ◽

Author(s):

Masami Kusunoki

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Correlation Energy ◽

Energy Functional ◽

Spin Hamiltonian ◽

Functional Theory ◽

Heisenberg Spin ◽

Exchange Correlation ◽

Heisenberg Spin Hamiltonian ◽

Grand Canonical

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Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materials

Physical Review E ◽

10.1103/physreve.80.031603 ◽

2009 ◽

Vol 80 (3) ◽

Cited By ~ 10

Author(s):

Serguei Patchkovskii ◽

Thomas Heine

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hydrogen Adsorption ◽

Nanoporous Materials ◽

Liquid Density ◽

Functional Theory

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