Chemical Reaction CO+OH• → CO2+H• Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces

Artëm E. Masunov; Elizabeth Wait; Subith S. Vasu

doi:10.1021/acs.jpca.6b03242

Chemical Reaction CO+OH• → CO2+H• Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b03242 ◽

2016 ◽

Vol 120 (30) ◽

pp. 6023-6028 ◽

Cited By ~ 16

Author(s):

Artëm E. Masunov ◽

Elizabeth Wait ◽

Subith S. Vasu

Keyword(s):

Carbon Dioxide ◽

Potential Energy ◽

Chemical Reaction ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Quantum Chemical Study ◽

Chemical Study ◽

Energy Surfaces

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Quantum-chemical study of the photoisomerization and photocyclization reactions of styrylquinolines: Potential energy surfaces

High Energy Chemistry ◽

10.1134/s0018143910060044 ◽

2010 ◽

Vol 44 (6) ◽

pp. 472-481 ◽

Cited By ~ 5

Author(s):

I. V. Oshkin ◽

M. F. Budyka

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Quantum Chemical Study ◽

Chemical Study ◽

Energy Surfaces

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Ab initio quantum chemical study of the formation, decomposition and isomerization of the formaldiminoxy radical (CH 2 NO): comparison of the Gaussian-2 and CASPT2 techniques in the calculation of potential energy surfaces

Theoretical Chemistry Accounts ◽

10.1007/s002140050382 ◽

1998 ◽

Vol 100 (1-4) ◽

pp. 212-221 ◽

Cited By ~ 7

Author(s):

Warwick A. Shapley ◽

George B. Bacskay

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Quantum Chemical Study ◽

Chemical Study ◽

Energy Surfaces

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Potential energy surfaces for the lowest excited states of the nitrogen-vacancy point defects in diamonds: A quantum chemical study

Chemical Physics Letters ◽

10.1016/j.cplett.2008.07.067 ◽

2008 ◽

Vol 462 (4-6) ◽

pp. 251-255 ◽

Cited By ~ 6

Author(s):

A.S. Zyubin ◽

A.M. Mebel ◽

H.C. Chang ◽

S.H. Lin

Keyword(s):

Potential Energy ◽

Excited States ◽

Point Defects ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Quantum Chemical Study ◽

Chemical Study ◽

Nitrogen Vacancy ◽

Energy Surfaces

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A First-Principles Quantum Chemical Analysis of the Factors Controlling Ruffling Deformations of Porphyrins: Insights from the Molecular Structures and Potential Energy Surfaces of Silicon, Phosphorus, Germanium, and Arsenic Porphyrins and of a Peroxidase Compound I Model

Journal of the American Chemical Society ◽

10.1021/ja992457i ◽

1999 ◽

Vol 121 (51) ◽

pp. 12154-12160 ◽

Cited By ~ 45

Author(s):

Torgil Vangberg ◽

Abhik Ghosh

Keyword(s):

Chemical Analysis ◽

Potential Energy ◽

First Principles ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Molecular Structures ◽

Compound I ◽

Quantum Chemical Analysis ◽

Energy Surfaces

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Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization

Langmuir ◽

10.1021/acs.langmuir.0c02789 ◽

2020 ◽

Vol 36 (50) ◽

pp. 15352-15361

Author(s):

Yingnan Zhang ◽

Jiawei Li ◽

Zhipeng Yin ◽

Jun Zhang ◽

Wenyue Guo ◽

...

Keyword(s):

Carbon Dioxide ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study

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Carbonic Acid Formation from Reaction of Carbon Dioxide and Water Coordinated to Al(OH)3: A Quantum Chemical Study

The Journal of Physical Chemistry A ◽

10.1021/jp9097809 ◽

2010 ◽

Vol 114 (6) ◽

pp. 2350-2356 ◽

Cited By ~ 27

Author(s):

Jonas Baltrusaitis ◽

Vicki H. Grassian

Keyword(s):

Carbon Dioxide ◽

Quantum Chemical ◽

Carbonic Acid ◽

Quantum Chemical Study ◽

Chemical Study ◽

Acid Formation

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Charge exchange and chemical reaction in the H2++H2 system. I. Characterization of the potential energy surfaces and nonadiabatic regions

The Journal of Chemical Physics ◽

10.1063/1.435481 ◽

1978 ◽

Vol 68 (1) ◽

pp. 185 ◽

Cited By ~ 59

Author(s):

J. R. Stine ◽

J. T. Muckerman

Keyword(s):

Potential Energy ◽

Charge Exchange ◽

Chemical Reaction ◽

Potential Energy Surfaces ◽

Energy Surfaces

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Quantum Chemical Methods for Calculating Potential Energy Surfaces

Quantum Chemistry of Organic Compounds ◽

10.1007/978-3-642-75679-5_2 ◽

1990 ◽

pp. 61-87

Author(s):

Vladimir I. Minkin ◽

Boris Ya. Simkin ◽

Ruslan M. Minyaev

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Chemical Methods ◽

Quantum Chemical Methods ◽

Energy Surfaces

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Reaction Topology and Quantum Chemical Molecular Design on Potential Energy Surfaces

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_3 ◽

1989 ◽

pp. 55-76 ◽

Cited By ~ 8

Author(s):

Paul G. Mezey

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Molecular Design ◽

Reaction Topology ◽

Energy Surfaces

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Exploration of Carbon Allotropes with Four-membered Ring Structures on Quantum Chemical Potential Energy Surfaces

Journal of Computational Chemistry ◽

10.1002/jcc.25556 ◽

2018 ◽

Vol 40 (1) ◽

pp. 14-28 ◽

Cited By ~ 3

Author(s):

Koichi Ohno ◽

Hiroko Satoh ◽

Takeaki Iwamoto ◽

Hiroaki Tokoyama ◽

Hideo Yamakado

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Chemical Potential ◽

Membered Ring ◽

Carbon Allotropes ◽

Ring Structures ◽

Energy Surfaces

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