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Structure and properties of polymers calculated by Ab initio molecular dynamics
G. Brocks, P. J. Kelly,
R. Car
Research output
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Contribution to journal
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Article
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peer-review
9
Scopus citations
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Engineering & Materials Science
Molecular dynamics
100%
Polymers
65%
Optical band gaps
59%
Semiconducting polymers
58%
Organic polymers
46%
Electronic structure
44%
Polyaniline
43%
Geometry
35%
Chemical Compounds
Polythiophene Polymer
80%
Band Gap
66%
Molecular Dynamics
65%
Electronic State
32%
Physics & Astronomy
molecular dynamics
64%
polymers
51%
geometry
33%
trends
22%
electronic structure
22%
optimization
19%