Chapter 15. Structure of porous adsorbents: Analysis using density functional theory and molecular simulation

Studies in Surface Science and Catalysis - Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces ◽

10.1016/s0167-2991(97)80078-x ◽

1997 ◽

pp. 745-775 ◽

Author(s):

C.M. Lastoskie ◽

N. Quirke ◽

K.E. Gubbins

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Functional ◽

Functional Theory ◽

Porous Adsorbents

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Characterization of Porous Materials Using Density Functional Theory and Molecular Simulation

Studies in Surface Science and Catalysis - Characterisation of Porous Solids V ◽

10.1016/s0167-2991(00)80007-5 ◽

2000 ◽

pp. 41-50 ◽

Author(s):

Christian M. Lastoskie ◽

Keith E. Gubbins

Keyword(s):

Density Functional Theory ◽

Porous Materials ◽

Molecular Simulation ◽

Density Functional ◽

Functional Theory

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Experiment, molecular simulation and density functional theory for investigation of fluid confined in MCM-41

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2003.11.001 ◽

2004 ◽

Vol 67 (2-3) ◽

pp. 159-166 ◽

Author(s):

Dapeng Cao ◽

Zhigang Shen ◽

Jianfeng Chen ◽

Xianren Zhang

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Functional ◽

Functional Theory ◽

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Investigation of the Adsorption Behavior of Organic Sulfur in Coal via Density Functional Theory (DFT) Calculation and Molecular Simulation

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c02299 ◽

2021 ◽

Author(s):

Yu Zhang ◽

Yifan Wu ◽

Jiankun Zhuo ◽

Qiang Yao

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Functional ◽

Dft Calculation ◽

Adsorption Behavior ◽

Organic Sulfur ◽

Functional Theory ◽

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Density-functional theory-based molecular simulation study of liquid methanol

The Journal of Chemical Physics ◽

10.1063/1.1809595 ◽

2004 ◽

Vol 121 (20) ◽

pp. 10111-10119 ◽

Author(s):

Jan-Willem Handgraaf ◽

Evert Jan Meijer ◽

Marie-Pierre Gaigeot

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Simulation Study ◽

Density Functional ◽

Functional Theory

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Hydrocarbon generation characteristics of solid bitumen and molecular simulation based on the density functional theory

Marine and Petroleum Geology ◽

10.1016/j.marpetgeo.2021.105369 ◽

2021 ◽

Vol 134 ◽

pp. 105369

Author(s):

Tian Liang ◽

Zhao-Wen Zhan ◽

Jennifer Mejia ◽

Yan-Rong Zou ◽

Ping'an Peng

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Functional ◽

Hydrocarbon Generation ◽

Functional Theory ◽

Solid Bitumen ◽

The Density Functional Theory ◽

Simulation Based

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Adsorption in Purely Dispersive Systems from Molecular Simulation, Density Gradient Theory, and Density Functional Theory

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.9b00585 ◽

2019 ◽

Vol 65 (3) ◽

pp. 1222-1233

Author(s):

Jinlu Liu ◽

Michaela Heier ◽

Walter G. Chapman ◽

Kai Langenbach

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Gradient ◽

Density Functional ◽

Gradient Theory ◽

Functional Theory ◽

Dispersive Systems ◽

Density Gradient Theory

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Integrating pharmacophore mapping, virtual screening, density functional theory, molecular simulation towards the discovery of novel apolipoprotein (apoE ε4) inhibitors

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2018.12.013 ◽

2019 ◽

Vol 79 ◽

pp. 83-90

Author(s):

Surabhi Johari ◽

Ashwani Sharma ◽

Subrata Sinha ◽

Aparoop Das

Keyword(s):

Density Functional Theory ◽

Virtual Screening ◽

Molecular Simulation ◽

Density Functional ◽

Pharmacophore Mapping ◽

Functional Theory ◽

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Density functional theory molecular simulation of thiophene adsorption on MoS2 including microwave effects

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.07.020 ◽

2007 ◽

Vol 822 (1-3) ◽

pp. 80-88 ◽

Author(s):

Itamar Borges ◽

Alexander M. Silva ◽

Alcino P. Aguiar ◽

Luiz E.P. Borges ◽

José Carlos A. Santos ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Functional ◽

Functional Theory ◽

Microwave Effects

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Structure-based screening and validation of bioactive compounds as Zika virus methyltransferase (MTase) inhibitors through first-principle density functional theory, classical molecular simulation and QM/MM affinity estimation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1747545 ◽

2020 ◽

pp. 1-14 ◽

Author(s):

Shiv Bharadwaj ◽

Akhilesh Kumar Rao ◽

Vivek Dhar Dwivedi ◽

Sarad Kumar Mishra ◽

Umesh Yadava

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Bioactive Compounds ◽

Density Functional ◽

First Principle ◽

Functional Theory ◽

Principle Density Functional Theory

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Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b06332 ◽

2018 ◽

Vol 122 (43) ◽

pp. 24705-24715 ◽

Author(s):

Simon Stephan ◽

Jinlu Liu ◽

Kai Langenbach ◽

Walter G. Chapman ◽

Hans Hasse

Keyword(s):

Density Functional Theory ◽

Molecular Simulation ◽

Density Gradient ◽

Density Functional ◽

Liquid Interface ◽

Gradient Theory ◽

Functional Theory ◽

Lennard Jones ◽

Density Gradient Theory ◽

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