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Delft molecular mechanics: A new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation
Adri Van Duin
, Jan M.A. Baas
, Bastiaan Van De Graaf
Mechanical Engineering
Institute of Energy and the Environment (IEE)
Materials Computation Center
Research output
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Contribution to journal
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Article
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peer-review
220
Scopus citations
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Dive into the research topics of 'Delft molecular mechanics: A new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation'. Together they form a unique fingerprint.
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Keyphrases
Hydrocarbons
100%
Force Field
100%
Molecular Mechanics
100%
Delft
100%
Charge Calculation
100%
Charge Distribution
25%
Experimental Values
25%
Unsaturated Hydrocarbons
25%
Heat of Formation
25%
Frequency Energy
25%
Polarization Effect
25%
Non-conjugated
25%
Conformational Energy
25%
Realistic Geometry
25%
IR Frequencies
25%
Engineering
Mols
100%
Experimental Value
100%
Absolute Difference
100%
Polarization Effect
100%
Molecular Mechanics
100%
Chemistry
Charge Distribution
100%
Molecular Mechanic
100%
Enthalpy of Formation
100%
Physics
Field Theory (Physics)
100%
Charge Distribution
25%
Heat of Formation
25%
Chemical Engineering
Molecular Mechanics
100%
Earth and Planetary Sciences
Charge Distribution
100%