Direct calculation of intermolecular potential energy surfaces

Molecular Physics ◽

10.1080/00268978000103791 ◽

1980 ◽

Vol 41 (5) ◽

pp. 1071-1080 ◽

Author(s):

J. Gerratt ◽

M. Papadopoulos

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Direct Calculation ◽

Intermolecular Potential ◽

Energy Surfaces

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Exploring Artificial Neural Networks to Model Interatomic and Intermolecular Potential energy Surfaces

Journal of the Indian Chemical Society ◽

10.1016/j.jics.2021.100114 ◽

2021 ◽

pp. 100114

Author(s):

Mayank Dixit ◽

Joseph Daniel ◽

Sankar Prasad Bhattacharyya

Keyword(s):

Neural Networks ◽

Artificial Neural Networks ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Artificial Neural ◽

Energy Surfaces

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Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1331101 ◽

2001 ◽

Vol 114 (2) ◽

pp. 764 ◽

Author(s):

Garold Murdachaew ◽

Alston J. Misquitta ◽

Robert Bukowski ◽

Krzysztof Szalewicz

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Energy Surfaces

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Cross second virial coefficients and dilute gas transport properties of the systems (CH4 + C2H6) and (N2 + C2H6) from accurate intermolecular potential energy surfaces

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2019.03.002 ◽

2019 ◽

Vol 134 ◽

pp. 175-186 ◽

Author(s):

Robert Hellmann

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Gas Transport Properties ◽

Energy Surfaces

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Cross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (CO2 + C2H6) and (H2S + C2H6) from Accurate Intermolecular Potential Energy Surfaces

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.9b00212 ◽

2019 ◽

Vol 65 (3) ◽

pp. 968-979 ◽

Author(s):

Robert Hellmann

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Gas Transport Properties ◽

Energy Surfaces

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Ab initio intermolecular potential energy surfaces of the Kr–CS2 and Xe–CS2 complexes

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2015.07.025 ◽

2015 ◽

Vol 1070 ◽

pp. 88-93 ◽

Author(s):

Ting Yuan ◽

Mingli Yang ◽

Hua Zhu

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Energy Surfaces

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The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

The Journal of Chemical Physics ◽

10.1063/1.1398102 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8431-8439 ◽

Author(s):

Thomas Bondo Pedersen ◽

Berta Fernández ◽

Henrik Koch ◽

Jan Makarewicz

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Intermolecular Potential ◽

Energy Surfaces ◽

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Investigations of the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2016.11.020 ◽

2017 ◽

Vol 174 ◽

pp. 105-117 ◽

Author(s):

Song Li ◽

Rui Zheng ◽

Shan-Jun Chen ◽

Yan Chen ◽

Peng Chen

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Rotational Transition ◽

Van Der Waals Complexes ◽

Intermolecular Potential ◽

Vibrational States ◽

Energy Surfaces

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Calculation of thermodynamic properties of vapor–liquid equilibria using ab initio intermolecular potential energy surfaces for dimer O2–O2

Molecular Physics ◽

10.1080/00268976.2020.1736673 ◽

2020 ◽

Vol 118 (16) ◽

pp. e1736673

Author(s):

Nguyen Thi Ai Nhung ◽

Pham Van Tat

Keyword(s):

Thermodynamic Properties ◽

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Vapor Liquid Equilibria ◽

Energy Surfaces ◽

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Direct calculation of anharmonic vibrational states of polyatomic molecules using potential energy surfaces calculated from density functional theory

The Journal of Chemical Physics ◽

10.1063/1.480833 ◽

2000 ◽

Vol 112 (6) ◽

pp. 2598-2604 ◽

Author(s):

Nicholas J. Wright ◽

R. Benny Gerber

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Direct Calculation ◽

Polyatomic Molecules ◽

Vibrational States ◽

Functional Theory ◽

Energy Surfaces

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Molecular mechanics calculation of intermolecular potential energy surfaces: the hydration of formaldehyde

The Journal of Physical Chemistry ◽

10.1021/j100324a001 ◽

1988 ◽

Vol 92 (13) ◽

pp. 3693-3695 ◽

Author(s):

Wolfgang C. F. Muehlbauer ◽

James R. Damewood

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Molecular Mechanics Calculation ◽

Energy Surfaces

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