Stability, Metastability, and Unstability of Three-Electron-Bonded Radical Anions. A Model ab Initio Theoretical Study

Benoît Braïda; Lea Thogersen; Wei Wu; Philippe C. Hiberty

doi:10.1021/ja026707y

Stability, Metastability, and Unstability of Three-Electron-Bonded Radical Anions. A Model ab Initio Theoretical Study

Journal of the American Chemical Society ◽

10.1021/ja026707y ◽

2002 ◽

Vol 124 (39) ◽

pp. 11781-11790 ◽

Cited By ~ 22

Author(s):

Benoît Braïda ◽

Lea Thogersen ◽

Wei Wu ◽

Philippe C. Hiberty

Keyword(s):

Ab Initio ◽

Theoretical Study ◽

Radical Anions

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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 ◽

Cited By ~ 34

Author(s):

Takeshi Yamamoto ◽

Shigeki Kato

Keyword(s):

Ab Initio ◽

Potential Function ◽

Trajectory Analysis ◽

Theoretical Study ◽

Classical Trajectory ◽

Dissociation Reaction

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Germyl mesolytic dissociations in the allylgermane and penta- 2,4-dienylgermane radical anions. A theoretical study

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0318-2 ◽

2007 ◽

Vol 118 (1) ◽

pp. 253-264

Author(s):

Paola Antoniotti ◽

Claudio Carra ◽

Andrea Maranzana ◽

Glauco Tonachini

Keyword(s):

Theoretical Study ◽

Radical Anions

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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 ◽

Cited By ~ 1

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 ◽

Cited By ~ 3

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.

ChemInform ◽

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 ◽

Cited By ~ 5

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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Radical anions of quinoxalines (an in situ electron paramagnetic resonance spectroelectrochemical and theoretical study)

Journal of Solid State Electrochemistry ◽

10.1007/s10008-014-2625-6 ◽

2014 ◽

Vol 19 (1) ◽

pp. 113-122 ◽

Cited By ~ 3

Author(s):

Karol Lušpai ◽

Andrej Staško ◽

Vladimír Lukeš ◽

Dana Dvoranová ◽

Zuzana Barbieriková ◽

...

Keyword(s):

Electron Paramagnetic Resonance ◽

Theoretical Study ◽

Radical Anions ◽

Paramagnetic Resonance ◽

Electron Paramagnetic

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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 ◽

Cited By ~ 2

Author(s):

T. Suzuki ◽

H. Tamon ◽

M. Okazaki

Keyword(s):

Ab Initio ◽

Silica Gel ◽

Theoretical Study ◽

Adsorbed Molecules ◽

Ab Initio Mo

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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 ◽

Cited By ~ 3

Author(s):

Marie-Christine Bacchus-Montabonel

Keyword(s):

Charge Transfer ◽

Ab Initio ◽

Theoretical Study ◽

Collision Dynamics ◽

Sulfur Species ◽

Hcn Oligomers ◽

Induced Charge

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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