High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Joel M. Bowman; Gábor Czakó; Bina Fu

doi:10.1039/c0cp02722g

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Physical Chemistry Chemical Physics ◽

10.1039/c0cp02722g ◽

2011 ◽

Vol 13 (18) ◽

pp. 8094 ◽

Cited By ~ 192

Author(s):

Joel M. Bowman ◽

Gábor Czakó ◽

Bina Fu

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

High Dimensional ◽

Energy Surfaces

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Classical Trajectory Studies of Gas Phase Reaction Dynamics and Kinetics Using Ab initio Potential Energy Surfaces

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules ◽

10.1007/978-94-009-0945-8_22 ◽

1989 ◽

pp. 367-382 ◽

Cited By ~ 10

Author(s):

Richard L. Jaffe ◽

Merle D. Pattengill ◽

David W. Schwenke

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Classical Trajectory ◽

Phase Reaction ◽

Gas Phase Reaction ◽

Energy Surfaces

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Reaction Dynamics of O(3P) + Propyne: II. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Ab Initio Coupled Triplet/Singlet Potential Energy Surfaces and Statistical Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b01564 ◽

2016 ◽

Vol 120 (27) ◽

pp. 4619-4633 ◽

Cited By ~ 13

Author(s):

Ilaria Gimondi ◽

Carlo Cavallotti ◽

Gianmarco Vanuzzo ◽

Nadia Balucani ◽

Piergiorgio Casavecchia

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Branching Ratios ◽

Intersystem Crossing ◽

Primary Products ◽

Energy Surfaces

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Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp500085h ◽

2014 ◽

Vol 118 (16) ◽

pp. 2839-2864 ◽

Cited By ~ 71

Author(s):

Gábor Czakó ◽

Joel M. Bowman

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Energy Surfaces

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From ab initio data to high-dimensional potential energy surfaces: A critical overview and assessment of the development of permutationally invariant polynomial potential energy surfaces for single molecules

The Journal of Chemical Physics ◽

10.1063/1.5123999 ◽

2019 ◽

Vol 151 (19) ◽

pp. 194111

Author(s):

Sandra E. Brown

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Single Molecules ◽

High Dimensional ◽

Invariant Polynomial ◽

Polynomial Potential ◽

Energy Surfaces ◽

Critical Overview

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Uni molecular Reaction Dynamics on Ab Initio Potential Energy Surfaces

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.198800058 ◽

1988 ◽

Vol 92 (3) ◽

pp. 242-252 ◽

Cited By ~ 28

Author(s):

J. Troe

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Molecular Reaction ◽

Energy Surfaces

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Reaction dynamics of Mg(3s3p 1P1) with CH4: Elucidation of reaction pathways for the MgH product by the measurement of temperature dependence and the calculation of ab initio potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.470794 ◽

1996 ◽

Vol 104 (4) ◽

pp. 1370-1379 ◽

Cited By ~ 16

Author(s):

Dean‐Kuo Liu ◽

Yaw‐Ren Ou ◽

King‐Chuen Lin

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Temperature Dependence ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Reaction Pathways ◽

Energy Surfaces

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Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach

The Journal of Chemical Physics ◽

10.1063/1.4998406 ◽

2017 ◽

Vol 147 (7) ◽

pp. 074105 ◽

Cited By ~ 27

Author(s):

Sandip Ghosh ◽

Saikat Mukherjee ◽

Bijit Mukherjee ◽

Souvik Mandal ◽

Rahul Sharma ◽

...

Keyword(s):

Potential Energy ◽

Wave Packet ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Time Dependent ◽

Energy Surfaces

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Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

10.33774/chemrxiv-2021-6mpmd ◽

2021 ◽

Author(s):

Shampa Raghunathan

Keyword(s):

Potential Energy ◽

Proton Transfer ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Transfer Reaction ◽

Reaction Dynamics ◽

Proton Transfer Reaction ◽

Intramolecular Proton Transfer ◽

Energy Surfaces

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Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

10.33774/chemrxiv-2021-6mpmd-v2 ◽

2021 ◽

Author(s):

Shampa Raghunathan

Keyword(s):

Potential Energy ◽

Proton Transfer ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Transfer Reaction ◽

Reaction Dynamics ◽

Proton Transfer Reaction ◽

Intramolecular Proton Transfer ◽

Energy Surfaces

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Is the Ar-Br2(X1Sigma+g van der Waals complex linear rather than T-shaped? A study in terms of ab initio based potential energy surfaces

Molecular Physics ◽

10.1080/002689799164874 ◽

1999 ◽

Vol 96 (7) ◽

pp. 1043-1049 ◽

Cited By ~ 1

Author(s):

F. Y. NAUMKIN

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complex ◽

Complex Linear ◽

Energy Surfaces

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