Efficient characterization of stationary points on potential energy surfaces

2002 ◽  
Vol 117 (21) ◽  
pp. 9535-9538 ◽  
Author(s):  
Peter Deglmann ◽  
Filipp Furche
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
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.

scholarly journals Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

2019 ◽  
Vol 21 (15) ◽  
pp. 8179-8179
Author(s):  
Linyao Zhang ◽  
Donald G. Truhlar ◽  
Shaozeng Sun
Keyword(s):  
Potential Energy ◽  
Electronic Spectrum ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Energy Surfaces ◽  
Phys Chem Chem Phys

Correction for ‘Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol’ by Linyao Zhang et al., Phys. Chem. Chem. Phys., 2018, 20, 28144–28154.

Potential Energy Surface Calculations of Alanine Dipeptide using BVWN Density Functional Approach and 6-311G Basis Set

2009 ◽  
Vol 1219 ◽  
Author(s):  
Jyoti Singh ◽  
Subhash Chandra Singh ◽  
Narsingh Bahadur Singh
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Basis Set ◽  
Reaction Coordinates ◽  
Conformational Properties ◽  
Energy Surfaces ◽  
Polypeptide Chains ◽  
Alanine Dipeptide

AbstractThis work is devoted to a study of the conformational properties of alanine dipeptide. We have studied potential energy surfaces of alanine dipeptide molecule using density functional theoretical approach with 6-311G basis set. For this purpose potential energies of this molecule are calculated as a function of Ramachandran angles φ and ψ, which are important factors for the characterizations of polypeptide chains. These degrees of freedoms φ and ψ are important for the characterization of protein folding systems. Stable conformations, energy barriers and reaction coordinates of this important dipeptide molecule are calculated. Energy required for the transition of one conformation into other are also discussed.

Stationary points on the potential energy surfaces of (C2H2)2, (C2H2)3, and (C2H4)2

1988 ◽  
Vol 88 (6) ◽  
pp. 3811-3816 ◽  
Author(s):  
Ian L. Alberts ◽  
Timothy W. Rowlands ◽  
Nicholas C. Handy
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Energy Surfaces
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