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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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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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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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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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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Proton-induced collision dynamics on potential prebiotic sulfur species

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00886h ◽

2018 ◽

Vol 20 (14) ◽

pp. 9084-9089 ◽

Author(s):

Marie-Christine Bacchus-Montabonel

Keyword(s):

Charge Transfer ◽

Ab Initio ◽

Theoretical Study ◽

Collision Dynamics ◽

Sulfur Species ◽

Hcn Oligomers ◽

The role of sulfur in proton-induced charge transfer is analyzed through an ab initio theoretical study of mercaptoacetonitrile HSCH2CN with related HCN oligomers.

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Ab initio theoretical study of dipole-bound anions of molecular complexes. Water trimer anion

The Journal of Chemical Physics ◽

10.1063/1.474338 ◽

1997 ◽

Vol 107 (15) ◽

pp. 5788-5793 ◽

Author(s):

Dayle M. A. Smith ◽

Johan Smets ◽

Yasser Elkadi ◽

Ludwik Adamowicz

Keyword(s):

Ab Initio ◽

Theoretical Study ◽

Molecular Complexes ◽

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MO theoretical study on the rearrangement of 1-hydroxy- and 1-(acyloxy)-1,2,3-triazoles and their benzotriazole analogs: comparison of ab initio and semiempirical calculations

The Journal of Organic Chemistry ◽

10.1021/jo00039a035 ◽

1992 ◽

Vol 57 (13) ◽

pp. 3698-3705 ◽

Author(s):

Ernst Anders ◽

Alan R. Katritzky ◽

N. Malhotra ◽

John Stevens

Keyword(s):

Ab Initio ◽

Theoretical Study ◽

Semiempirical Calculations

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THEORETICAL STUDY ON THE ISOMERIZATIONPHOTODECOMPOSITION OF FORMYL CHLORIDE——Theoretical Calculation on Chemical Equilibrium Constants and Kinetical Rate Constants at ab initio Level

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb19890613 ◽

1989 ◽

Vol 5 (06) ◽

pp. 712-714

Author(s):

Ju Guanzhi ◽

◽

Chen Dezhan ◽

Deng Conghao ◽

Han Jun ◽

...

Keyword(s):

Ab Initio ◽

Theoretical Calculation ◽

Chemical Equilibrium ◽

Rate Constants ◽

Theoretical Study ◽

Equilibrium Constants

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