Are Strong Bonds Cleaved during Coal Liquefaction via Radical Hydrogen Transfer? An Ab Initio Theoretical Study of Thermoneutral Radical Hydrogen Transfer

Energy & Fuels ◽

10.1021/ef00047a002 ◽

1994 ◽

Vol 8 (5) ◽

pp. 1016-1019 ◽

Author(s):

J. A. Franz ◽

K. F. Ferris ◽

D. M. Camaioni ◽

S. T. Autrey

Keyword(s):

Ab Initio ◽

Hydrogen Transfer ◽

Theoretical Study ◽

Coal Liquefaction

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A theoretical study on the vibrationally state-selected hydrogen transfer reaction: NH+3 (ν) + NH3 → NH+4 + NH2. An ab initio MR-SD-CI and classical trajectory approach

Chemical Physics ◽

10.1016/0301-0104(94)00040-9 ◽

1994 ◽

Vol 182 (2-3) ◽

pp. 185-194 ◽

Author(s):

Hiroto Tachikawa ◽

Shinji Tomoda

Keyword(s):

Ab Initio ◽

Hydrogen Transfer ◽

Transfer Reaction ◽

Theoretical Study ◽

Classical Trajectory ◽

Hydrogen Transfer Reaction ◽

Trajectory Approach

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Theoretical study of the dissociation reaction HFCO→HF+CO: New ab initio potential function and classical trajectory analysis

The Journal of Chemical Physics ◽

10.1063/1.474279 ◽

1997 ◽

Vol 107 (16) ◽

pp. 6114-6122 ◽

Author(s):

Takeshi Yamamoto ◽

Shigeki Kato

Keyword(s):

Ab Initio ◽

Potential Function ◽

Trajectory Analysis ◽

Theoretical Study ◽

Classical Trajectory ◽

Dissociation Reaction

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Elucidation of Aqueous Solvent-Mediated Hydrogen-Transfer Reactions by ab Initio Molecular Dynamics and Nudged Elastic-Band Studies of NaBH4 Hydrolysis

The Journal of Physical Chemistry C ◽

10.1021/jp507872d ◽

2014 ◽

Vol 118 (37) ◽

pp. 21385-21399 ◽

Author(s):

Ping Li ◽

Graeme Henkelman ◽

John A. Keith ◽

J. Karl Johnson

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Hydrogen Transfer ◽

Transfer Reactions ◽

Ab Initio Molecular Dynamics ◽

Elastic Band ◽

Aqueous Solvent ◽

Hydrogen Transfer Reactions

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Theoretical Study of Ceramic Interfaces Using Ab Initio Pseudopotential Method.

Materia Japan ◽

10.2320/materia.37.569 ◽

1998 ◽

Vol 37 (7) ◽

pp. 569-572

Author(s):

Masanori Kohyama

Keyword(s):

Ab Initio ◽

Theoretical Study ◽

Pseudopotential Method ◽

Ceramic Interfaces

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Structural evolution and atomic diffusion behavior in the Ce70Al10Cu20 melt under compression: A theoretical study using ab-initio molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.4993647 ◽

2017 ◽

Vol 122 (13) ◽

pp. 135106 ◽

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Theoretical Study ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Dynamics Simulations

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DFT and ab initio theoretical study for the CF3S+CO reaction

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2010.10.005 ◽

2011 ◽

Vol 132 (1) ◽

pp. 15-18 ◽

Author(s):

Yaru Pan ◽

Yizhen Tang ◽

Rongshun Wang

Keyword(s):

Ab Initio ◽

Theoretical Study

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ChemInform Abstract: Tautomerism of 2- and 4-Thiouracil. Ab initio Theoretical Study.

10.1002/chin.199022053 ◽

1990 ◽

Vol 21 (22) ◽

Author(s):

A. LES ◽

L. ADAMOWICZ

Keyword(s):

Ab Initio ◽

Theoretical Study

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Synthesis, spectroscopy, electrochemistry and thermal study of vanadyl tridentate Schiff base complexes: theoretical study of the structures of compounds by ab initio calculations

Journal of the Iranian Chemical Society ◽

10.1007/s13738-012-0165-5 ◽

2012 ◽

Vol 10 (2) ◽

pp. 347-355 ◽

Author(s):

Ali Hossein Kianfar ◽

Sanam Asl Khademi ◽

Roghaye Hashemi Fath ◽

Mahmoud Roushani ◽

Mojtaba Shamsipur

Keyword(s):

Schiff Base ◽

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Thermal Study ◽

Schiff Base Complexes ◽

Tridentate Schiff Base

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Theoretical study on intramolecular hydrogen transfer of 1-methylbutyl peroxide radical

Petroleum Chemistry ◽

10.1134/s0965544113060157 ◽

2013 ◽

Vol 53 (6) ◽

pp. 431-437 ◽

Author(s):

Min Li ◽

Li-Feng Xie ◽

Xue-Hai Ju ◽

Feng-Qi Zhao

Keyword(s):

Hydrogen Transfer ◽

Theoretical Study ◽

Peroxide Radical ◽

Intramolecular Hydrogen

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A Theoretical Study on Interactions between Silica Gel and Adsorbed Molecules by using ab initio MO Method

The Kluwer International Series in Engineering and Computer Science - Fundamentals of Adsorption ◽

10.1007/978-1-4613-1375-5_112 ◽

1996 ◽

pp. 897-904 ◽

Author(s):

T. Suzuki ◽

H. Tamon ◽

M. Okazaki

Keyword(s):

Ab Initio ◽

Theoretical Study ◽

Adsorbed Molecules ◽

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