The Location and Characterization of Stationary Points on Molecular Potential Energy Surfaces

1986 ◽  
pp. 243-251 ◽  
Author(s):  
Donald C. Comeau ◽  
Robert J. Zellmer ◽  
Isaiah Shavitt
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Molecular Potential ◽  
Molecular Potential Energy ◽  
Energy Surfaces

Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models

2019 ◽  
Vol 21 (36) ◽  
pp. 19921-19934 ◽  
Author(s):  
Balasubramanian Chandramouli ◽  
Sara Del Galdo ◽  
Marco Fusè ◽  
Vincenzo Barone ◽  
Giordano Mancini
Keyword(s):  
Potential Energy Surfaces ◽  
Molecular Spectroscopy ◽  
Stochastic Search ◽  
Low Energy ◽  
Stationary Points ◽  
Flexible Systems ◽  
Molecular Potential ◽  
Internal Motions ◽  
Molecular Potential Energy ◽  
Energy Surfaces

The search for stationary points in the molecular potential energy surfaces (PES) is a problem of increasing relevance in molecular sciences especially for large, flexible systems featuring several large-amplitude internal motions.

Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study

2011 ◽  
Vol 268 (1-2) ◽  
pp. 123-129 ◽  
Author(s):  
Sergei N. Yurchenko ◽  
Robert J. Barber ◽  
Jonathan Tennyson ◽  
Walter Thiel ◽  
Per Jensen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Molecular Potential ◽  
Molecular Potential Energy ◽  
Energy Surfaces

scholarly journals Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces

2020 ◽  
Vol 22 (8) ◽  
pp. 4298-4312 ◽  
Author(s):  
Gábor Czakó ◽  
Tibor Győri ◽  
Balázs Olasz ◽  
Dóra Papp ◽  
István Szabó ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Ion Molecule Reactions ◽  
Energy Surfaces ◽  
Reactive Atom

We review composite ab initio and dynamical methods and their applications to characterize stationary points of atom/ion + molecule reactions.

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