Accelerating modified Shepard interpolated potential energy calculations using graphics processing units

Computer Physics Communications ◽

10.1016/j.cpc.2012.12.005 ◽

2013 ◽

Vol 184 (4) ◽

pp. 1150-1154 ◽

Author(s):

Hong Fu ◽

Limin Zheng ◽

Minghui Yang

Keyword(s):

Potential Energy ◽

Graphics Processing Units ◽

Energy Calculations ◽

Potential Energy Calculations ◽

Graphics Processing

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CO2 and CO monolayers on MgO(100) : LEED experiments and potential energy calculations

Journal de Physique I ◽

10.1051/jp1:1994235 ◽

1994 ◽

Vol 4 (6) ◽

pp. 905-920 ◽

Author(s):

V. Panella ◽

J. Suzanne ◽

P. N. M. Hoang ◽

C. Girardet

Keyword(s):

Potential Energy ◽

Energy Calculations ◽

Potential Energy Calculations

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POTENTIAL ENERGY CALCULATIONS ON POLYACETYLENE

Le Journal de Physique Colloques ◽

10.1051/jphyscol:1983388 ◽

1983 ◽

Vol 44 (C3) ◽

pp. C3-447-C3-450

Author(s):

E. Cernia ◽

L. D'Ilario ◽

G. Nencini

Keyword(s):

Potential Energy ◽

Energy Calculations ◽

Potential Energy Calculations

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Preliminary potential energy calculations of cellulose iα crystal structure

Macromolecular Theory and Simulations ◽

10.1002/mats.1994.040030115 ◽

1994 ◽

Vol 3 (1) ◽

pp. 185-191 ◽

Author(s):

Alvo Aabloo ◽

Alfred D. French

Keyword(s):

Crystal Structure ◽

Potential Energy ◽

Energy Calculations ◽

Potential Energy Calculations ◽

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Conformational structure of glycerol trivalerate and its relation to phospholipids: Studies by NMR and potential energy calculations

Chemistry and Physics of Lipids ◽

10.1016/0009-3084(78)90056-7 ◽

1978 ◽

Vol 21 (1-2) ◽

pp. 77-96 ◽

Author(s):

Girjesh Govil ◽

Ramakrishna V. Hosur ◽

Anil Saran

Keyword(s):

Potential Energy ◽

Conformational Structure ◽

Energy Calculations ◽

Potential Energy Calculations

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Convulsant and anticonvulsant barbiturates. 1. Molecular conformations from classical potential-energy calculations

Journal of Medicinal Chemistry ◽

10.1021/jm00178a017 ◽

1980 ◽

Vol 23 (4) ◽

pp. 444-448 ◽

Author(s):

G. P. Jones ◽

P. R. Andrews

Keyword(s):

Potential Energy ◽

Molecular Conformations ◽

Energy Calculations ◽

Potential Energy Calculations ◽

Classical Potential

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Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H + CH4 → H2 + CH3

The Journal of Chemical Physics ◽

10.1063/1.4802059 ◽

2013 ◽

Vol 138 (16) ◽

pp. 164118 ◽

Author(s):

Ralph Welsch ◽

Uwe Manthe

Keyword(s):

Potential Energy ◽

Graphics Processing Units ◽

Potential Energy Surfaces ◽

Energy Surfaces ◽

Graphics Processing

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Effect of Methylation on the Photodynamical Behavior of Arylazoimidazoles: New Insight from Theoretical ab Initio Potential Energy Calculations and Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b10968 ◽

2016 ◽

Vol 121 (1) ◽

pp. 141-150 ◽

Author(s):

Li Zhao ◽

Jianyong Liu ◽

Panwang Zhou

Keyword(s):

Molecular Dynamics ◽

Potential Energy ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Energy Calculations ◽

Potential Energy Calculations ◽

Dynamics Simulations

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ChemInform Abstract: Stereochemical Applications of Potential Energy Calculations. Part 5. Conformational Studies of Some 1,1,2-Trisubstituted Ethanes (I)-(III) by the Molecular Mechanics Method (MM2).

Chemischer Informationsdienst ◽

10.1002/chin.198607068 ◽

1986 ◽

Vol 17 (7) ◽

Author(s):

P. M. IVANOV ◽

S. L. SPASSOV ◽

E. OSAWA

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Conformational Studies ◽

Energy Calculations ◽

Molecular Mechanics Method ◽

Potential Energy Calculations

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ChemInform Abstract: Stereochemical Applications of Potential Energy Calculations. Part 6. Molecular Mechanics Study of Conformations of (-)-Menthyl Esters of the Stereoisomeric (S)- and (R)-Mandelic Acids.

Chemischer Informationsdienst ◽

10.1002/chin.198624057 ◽

1986 ◽

Vol 17 (24) ◽

Author(s):

P. M. IVANOV

Keyword(s):

Potential Energy ◽

Molecular Mechanics ◽

Energy Calculations ◽

Potential Energy Calculations

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ChemInform Abstract: APPLICATION OF POTENTIAL ENERGY CALCULATIONS TO ORGANIC CHEMISTRY. PART 16. FURTHER EXAMPLES OF ENHANCED LENGTHENING OF STRAINED CARBON-CARBON BONDS BY ORBITAL INTERACTIONS

Chemischer Informationsdienst ◽

10.1002/chin.198414042 ◽

1984 ◽

Vol 15 (14) ◽

Author(s):

E. OSAWA ◽

P. IVANOV ◽

C. JAIME

Keyword(s):

Organic Chemistry ◽

Potential Energy ◽

Energy Calculations ◽

Orbital Interactions ◽

Potential Energy Calculations ◽

Carbon Carbon Bonds ◽

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