Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces

Absolute Rate ◽

Temperature Dependences ◽

Chemical Studies ◽

Quantum chemical studies of the potential energy surfaces and vibrational frequencies of the??(1A?),�(3A?), and�(1A?) states of CHCl and CFCl

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)76:3<297::aid-qua1>3.0.co;2-v ◽

2000 ◽

Vol 76 (3) ◽

pp. 297-305 ◽

Cited By ~ 18

Author(s):

Karina Sendt ◽

Timothy W. Schmidt ◽

George B. Bacskay

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Vibrational Frequencies ◽

Chemical Studies ◽

Quantum Chemical Studies of Molecular Structures and Potential Energy Surfaces of Porphyrins and Hemes

ChemInform ◽

10.1002/chin.200319291 ◽

2003 ◽

Vol 34 (19) ◽

Author(s):

Abhik Ghosh

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Molecular Structures ◽

Chemical Studies ◽

Rate Constants and Their Temperature Dependences: A Kinetic Description Using Simple Model Potential-Energy Surfaces

Dynamics of Ion–Molecule Complexes - Advances in Classical Trajectory Methods ◽

10.1016/b978-1-55938-553-4.50011-9 ◽

1994 ◽

pp. 255-293

Author(s):

Michael Henchman

Keyword(s):

Simple Model ◽

Potential Energy ◽

Rate Constants ◽

Model Potential ◽

Kinetic Description ◽

Temperature Dependences ◽

A computational study of the gas-phase pyruvic acid decomposition: Potential energy surfaces, temporal dependence, and rates

AIP Advances ◽

10.1063/5.0036649 ◽

2021 ◽

Vol 11 (1) ◽

pp. 015243

Author(s):

Michael Dave P. Barquilla ◽

Maricris L. Mayes

Keyword(s):

Potential Energy ◽

Gas Phase ◽

Pyruvic Acid ◽

Computational Study ◽

Acid Decomposition ◽

Temporal Dependence ◽

Energy Surfaces ◽

Decomposition Potential

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 ◽

Molecular Structures ◽

Compound I ◽

Quantum Chemical Analysis ◽

Time-Resolved Gas-Phase Kinetic and Quantum Chemical Studies of the Reaction of Silylene with Nitric Oxide

The Journal of Physical Chemistry A ◽

10.1021/jp045600p ◽

2005 ◽

Vol 109 (6) ◽

pp. 1071-1080 ◽

Cited By ~ 11

Author(s):

Rosa Becerra ◽

Sarah-Jane Bowes ◽

J. Steven Ogden ◽

J. Pat Cannady ◽

Matthew J. Almond ◽

...

Keyword(s):

Nitric Oxide ◽

Gas Phase ◽

Quantum Chemical ◽

Time Resolved ◽

Chemical Studies ◽

Quantum Chemical Studies

Quantum-chemical studies of the consequences of one-electron oxidation and one-electron reduction for imidazole in the gas phase and water

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.05.036 ◽

2012 ◽

Vol 993 ◽

pp. 73-79 ◽

Cited By ~ 17

Author(s):

Ewa D. Raczyńska

Keyword(s):

Gas Phase ◽

Quantum Chemical ◽

Chemical Studies ◽

Electron Reduction

High-Fidelity Potential Energy Surfaces for Gas-Phase and Gas–Surface Scattering Processes from Machine Learning

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c00989 ◽

2020 ◽

Vol 11 (13) ◽

pp. 5120-5131 ◽

Cited By ~ 11

Author(s):

Bin Jiang ◽

Jun Li ◽

Hua Guo

Keyword(s):

Machine Learning ◽

Potential Energy ◽

Gas Phase ◽

Surface Scattering ◽

High Fidelity ◽

Ab Initio/Transition-State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part I: Potential Energy Surfaces, Thermochemistry, and High-Pressure Limiting Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b06628 ◽

2019 ◽

Vol 123 (42) ◽

pp. 9019-9052 ◽

Cited By ~ 8

Author(s):

Yanjin Sun ◽

Chong-Wen Zhou ◽

Kieran P. Somers ◽

Henry J. Curran

Keyword(s):

High Pressure ◽

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

Chemical Physics Letters ◽

10.1016/j.cplett.2010.11.015 ◽

2011 ◽

Vol 501 (4-6) ◽

pp. 554-561 ◽

Cited By ~ 9

Author(s):

Peng Ye ◽

Q. Ye ◽

Ganbing Zhang ◽

Zexing Cao

Keyword(s):

Potential Energy ◽

Gas Phase ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽