Interpolation Methods for Molecular Potential Energy Surface Construction

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c06812 ◽

2021 ◽

Author(s):

Hyuk-Yong Kwon ◽

Zachary Morrow ◽

C. T. Kelley ◽

Elena Jakubikova

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Interpolation Methods ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Surface Construction

Download Full-text

The molecular potential energy surface and vibrational energy levels of methyl fluoride. Part II

Physical Chemistry Chemical Physics ◽

10.1039/b603108k ◽

2006 ◽

Vol 8 (24) ◽

pp. 2855 ◽

Author(s):

Steven A. Manson ◽

Mark M. Law ◽

Ian A. Atkinson ◽

Grant A. Thomson

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Vibrational Energy ◽

Energy Levels ◽

Methyl Fluoride ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Vibrational Energy Levels

Download Full-text

Raman Studies of Molecular Potential Energy Surface Changes in Supercritical Fluids

ACS Symposium Series - Supercritical Fluid Technology ◽

10.1021/bk-1992-0488.ch002 ◽

1992 ◽

pp. 18-30 ◽

Author(s):

Dor Ben-Amotz ◽

Fred LaPlant ◽

Dana Shea ◽

Joseph Gardecki ◽

Donald List

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Supercritical Fluids ◽

Energy Surface ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Surface Changes

Download Full-text

VISUALIZATION AND ANALYSIS OF MOLECULAR POTENTIAL ENERGY SURFACE (PES) AND ITS MINIMA

International Conferences Interfaces and Human Computer Interaction 2019; Game and Entertainment Technologies 2019; and Computer Graphics, Visualization, Computer Vision and Image Processing 2019 ◽

10.33965/cgv2019_201906c059 ◽

2019 ◽

Author(s):

Eugene Popov ◽

Anatoly Batiukov ◽

Natalja Vogt ◽

Tatyana Popova ◽

Jürgen Vogt

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Molecular Potential ◽

Molecular Potential Energy

Download Full-text

Inversion of Polyatomic Rovibration Spectra into a Molecular Potential Energy Surface: Application to CO2

Physical Review Letters ◽

10.1103/physrevlett.52.1288 ◽

1984 ◽

Vol 52 (15) ◽

pp. 1288-1291 ◽

Author(s):

R. M. Roth ◽

Mark A. Ratner ◽

R. B. Gerber

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Surface Application ◽

Molecular Potential ◽

Molecular Potential Energy

Download Full-text

Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: Application to multidimensional potential energy surface construction

The Journal of Chemical Physics ◽

10.1063/1.1603219 ◽

2003 ◽

Vol 119 (13) ◽

pp. 6433-6442 ◽

Author(s):

Tak-San Ho ◽

Herschel Rabitz

Keyword(s):

Hilbert Space ◽

Potential Energy ◽

Potential Energy Surface ◽

Reproducing Kernel ◽

Energy Surface ◽

Reproducing Kernel Hilbert Space ◽

High Dimensional ◽

Dimensional Model ◽

Interpolation Methods ◽

Surface Construction

Download Full-text

Transiting the molecular potential energy surface along low energy pathways: The TRREAT algorithm

Journal of Computational Chemistry ◽

10.1002/jcc.23408 ◽

2013 ◽

Vol 34 (29) ◽

pp. 2502-2513

Author(s):

Carlos Campañá ◽

Ronald E. Miller

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Pathways

Download Full-text

Molecular potential energy surface constructed from ab initio interpolation for HCN− + H reaction and deuterated analogues

Molecular Physics ◽

10.1080/00268976.2017.1290841 ◽

2017 ◽

Vol 115 (7) ◽

pp. 860-868 ◽

Author(s):

Raziyeh Sharafdini ◽

Shapour Ramazani

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Molecular Potential ◽

Molecular Potential Energy

Download Full-text

Enhanced Sampling of the Molecular Potential Energy Surface Using Mutually Orthogonal Latin Squares: Application to Peptide Structures

Biophysical Journal ◽

10.1016/s0006-3495(03)70017-4 ◽

2003 ◽

Vol 84 (5) ◽

pp. 2897-2906 ◽

Author(s):

K. Vengadesan ◽

N. Gautham

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Latin Squares ◽

Enhanced Sampling ◽

Orthogonal Latin Squares ◽

Mutually Orthogonal Latin Squares ◽

Molecular Potential ◽

Molecular Potential Energy

Download Full-text

Multi niche crowding genetic algorithm parameter tuning for molecular potential energy surface computation

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-190026 ◽

2019 ◽

Vol 19 (4) ◽

pp. 1127-1136

Author(s):

B. El Merbouh ◽

A. El Gridani

Keyword(s):

Genetic Algorithm ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Parameter Tuning ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Genetic Algorithm Parameter

Download Full-text

Computing molecular potential energy surface with DIET

International Conference on Information Technology: Coding and Computing (ITCC'05) - Volume II ◽

10.1109/itcc.2005.110 ◽

2005 ◽

Author(s):

E. Jeannot ◽

G. Monard

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Molecular Potential ◽

Molecular Potential Energy

Download Full-text