Wetting and drying transitions at a fluid-wall interface. Density-functional theory versus computer simulation. II

Physical Review A ◽

10.1103/physreva.43.2932 ◽

1991 ◽

Vol 43 (6) ◽

pp. 2932-2942 ◽

Author(s):

Frank van Swol ◽

J. R. Henderson

Keyword(s):

Density Functional Theory ◽

Computer Simulation ◽

Density Functional ◽

Functional Theory ◽

Wetting And Drying ◽

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Wetting and drying transitions at a fluid-wall interface: Density-functional theory versus computer simulation

Physical Review A ◽

10.1103/physreva.40.2567 ◽

1989 ◽

Vol 40 (5) ◽

pp. 2567-2578 ◽

Author(s):

Frank van Swol ◽

J. R. Henderson

Keyword(s):

Density Functional Theory ◽

Computer Simulation ◽

Density Functional ◽

Functional Theory ◽

Wetting And Drying ◽

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Molecular structure and vibrational IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09075-4 ◽

1996 ◽

Vol 376 (1-3) ◽

pp. 325-342 ◽

Author(s):

Józef S. Kwiatkowski ◽

Jerzy Leszczynski

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio Calculations ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

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Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.107912 ◽

2021 ◽

Vol 106 ◽

pp. 107912

Author(s):

Maha Laajimi ◽

Houcine Ghalla ◽

Safa Mtiri

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Potassium Cation ◽

Functional Theory ◽

Helium Clusters ◽

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Comparison of the Structure and Stability of New α-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental

Inorganic Chemistry ◽

10.1021/ic100450y ◽

2010 ◽

Vol 49 (19) ◽

pp. 8699-8708 ◽

Author(s):

Vitor Rosa ◽

Carla I. M. Santos ◽

Richard Welter ◽

Gabriel Aullón ◽

Carlos Lodeiro ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Structure And Stability ◽

Theory Versus ◽

Diimine Complexes

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Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio

The Journal of Chemical Physics ◽

10.1063/1.3264570 ◽

2009 ◽

Vol 131 (22) ◽

pp. 224316 ◽

Author(s):

Samir Zein ◽

Mahboubeh Poor Kalhor ◽

Liviu F. Chibotaru ◽

Henry Chermette

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Heisenberg Exchange ◽

Theory Versus ◽

Exchange Constants ◽

Magnetic Compounds

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Isotropic-polar phase transitions in an amphiphilic fluid: Density functional theory versus computer simulations

Physical Review E ◽

10.1103/physreve.87.012313 ◽

2013 ◽

Vol 87 (1) ◽

Author(s):

Stefano Giura ◽

Bence G. Márkus ◽

Sabine H. L. Klapp ◽

Martin Schoen

Keyword(s):

Density Functional Theory ◽

Phase Transitions ◽

Computer Simulations ◽

Density Functional ◽

Polar Phase ◽

Fluid Density ◽

Functional Theory ◽

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Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory

The Journal of Chemical Physics ◽

10.1063/1.1336568 ◽

2001 ◽

Vol 114 (12) ◽

pp. 5216-5223 ◽

Author(s):

Yoshihide Nakao ◽

Kimihiko Hirao ◽

Tetsuya Taketsugu

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Water Activation ◽

Theory Versus ◽

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The liquid-vapour interface of pure fluids and mixtures: application of computer simulation and density functional theory

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/13/21/308 ◽

2001 ◽

Vol 13 (21) ◽

pp. 4739-4768 ◽

Author(s):

J Winkelmann

Keyword(s):

Density Functional Theory ◽

Computer Simulation ◽

Density Functional ◽

Functional Theory ◽

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Computer simulation of Bragg grating formation in holographic polymer-dispersed liquid crystals based on the density functional theory

10.1117/12.922309 ◽

2012 ◽

Author(s):

Yoshiaki Fukuda ◽

Yasuo Tomita

Keyword(s):

Density Functional Theory ◽

Computer Simulation ◽

Liquid Crystals ◽

Density Functional ◽

Bragg Grating ◽

Functional Theory ◽

The Density Functional Theory ◽

Polymer Dispersed Liquid Crystals ◽

Polymer Dispersed ◽

Grating Formation

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A comparison of integral equations and density functional theory versus Monte Carlo for hard dumbbells near a hard wall

The Journal of Chemical Physics ◽

10.1063/1.469549 ◽

1995 ◽

Vol 102 (12) ◽

pp. 4991-4995 ◽

Author(s):

Douglas Henderson ◽

Jacqueline Quintana ◽

Stefan Sokol/owski

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Integral Equations ◽

Density Functional ◽

Hard Wall ◽

Functional Theory ◽

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