Finite temperature grand canonical ensemble study of the minimum electrophilicity principle

Ramón Alain Miranda-Quintana; Pratim K. Chattaraj; Paul W. Ayers

doi:10.1063/1.4996443

Finite temperature grand canonical ensemble study of the minimum electrophilicity principle

The Journal of Chemical Physics ◽

10.1063/1.4996443 ◽

2017 ◽

Vol 147 (12) ◽

pp. 124103 ◽

Cited By ~ 10

Author(s):

Ramón Alain Miranda-Quintana ◽

Pratim K. Chattaraj ◽

Paul W. Ayers

Keyword(s):

Finite Temperature ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Grand Canonical

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Converging finite-temperature many-body perturbation theory in the grand canonical ensemble that conserves the average number of electrons

Annual Reports in Computational Chemistry ◽

10.1016/bs.arcc.2019.08.003 ◽

2019 ◽

pp. 17-37 ◽

Cited By ~ 3

Author(s):

So Hirata ◽

Punit K. Jha

Keyword(s):

Perturbation Theory ◽

Finite Temperature ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Many Body ◽

Many Body Perturbation Theory ◽

Grand Canonical

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Finite-temperature many-body perturbation theory in the grand canonical ensemble

The Journal of Chemical Physics ◽

10.1063/5.0009679 ◽

2020 ◽

Vol 153 (1) ◽

pp. 014103

Author(s):

So Hirata ◽

Punit K. Jha

Keyword(s):

Perturbation Theory ◽

Finite Temperature ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Many Body ◽

Many Body Perturbation Theory ◽

Grand Canonical

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A grand canonical ensemble Monte Carlo study of confined planar and homeotropically anchored Gay—Berne films

Molecular Physics ◽

10.1080/00268979809482254 ◽

1998 ◽

Vol 93 (4) ◽

pp. 681-692

Author(s):

THOMAS GRUHN ◽

MARTIN SCHOEN

Keyword(s):

Monte Carlo ◽

Canonical Ensemble ◽

Monte Carlo Study ◽

Grand Canonical Ensemble ◽

Ensemble Monte Carlo ◽

Grand Canonical

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Bias-dependent diffusion of a H2O molecule on metal surfaces by the first-principles method under the grand-canonical ensemble

Physical Review Materials ◽

10.1103/physrevmaterials.5.065001 ◽

2021 ◽

Vol 5 (6) ◽

Author(s):

Satoshi Hagiwara ◽

Chunping Hu ◽

Satomichi Nishihara ◽

Minoru Otani

Keyword(s):

First Principles ◽

Metal Surfaces ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Grand Canonical ◽

First Principles Method

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Phase diagram of brittle fracture in the semi-grand-canonical ensemble

Physical Review E ◽

10.1103/physreve.103.013003 ◽

2021 ◽

Vol 103 (1) ◽

Author(s):

T. Mulla ◽

S. Moeini ◽

K. Ioannidou ◽

R. J.-M. Pellenq ◽

F.-J. Ulm

Keyword(s):

Phase Diagram ◽

Brittle Fracture ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Grand Canonical

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Simulation of solids at nonzero temperatures in the grand-canonical ensemble

Physical Review B ◽

10.1103/physrevb.49.7639 ◽

1994 ◽

Vol 49 (11) ◽

pp. 7639-7645 ◽

Cited By ~ 9

Author(s):

S. R. Phillpot

Keyword(s):

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Grand Canonical

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Use of the Grand Canonical Ensemble in Potential of Mean Force Calculations

The Journal of Physical Chemistry ◽

10.1021/jp951496n ◽

1996 ◽

Vol 100 (4) ◽

pp. 1426-1433 ◽

Cited By ~ 21

Author(s):

H. Resat ◽

M. Mezei ◽

J. A. McCammon

Keyword(s):

Canonical Ensemble ◽

Potential Of Mean Force ◽

Grand Canonical Ensemble ◽

Grand Canonical

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Phase transition and microstructures of five-dimensional charged Gauss-Bonnet-AdS black holes in the grand canonical ensemble

Physical Review D ◽

10.1103/physrevd.102.124015 ◽

2020 ◽

Vol 102 (12) ◽

Author(s):

Run Zhou ◽

Yu-Xiao Liu ◽

Shao-Wen Wei

Keyword(s):

Phase Transition ◽

Black Holes ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Ads Black Holes ◽

Grand Canonical

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Development of Pressure Controlled Grand Canonical Ensemble Monte Carlo for Efficient Estimation of Solubility in Polymer

KAGAKU KOGAKU RONBUNSHU ◽

10.1252/kakoronbunshu.32.31 ◽

2006 ◽

Vol 32 (1) ◽

pp. 31-38

Author(s):

Hiromitsu Takaba ◽

Hideki Hayashi ◽

Shin-ichi Nakao

Keyword(s):

Monte Carlo ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Efficient Estimation ◽

Ensemble Monte Carlo ◽

Grand Canonical ◽

Pressure Controlled

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A new algorithm for molecular dynamics simulations in the grand canonical ensemble

Molecular Physics ◽

10.1080/00268979400100334 ◽

1994 ◽

Vol 82 (3) ◽

pp. 439-453 ◽

Cited By ~ 14

Author(s):

Lourdes F. Vega ◽

Katherine S. Shing ◽

Luis F. Rull

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Dynamics Simulations ◽

Grand Canonical

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