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Efficient treatment of induced dipoles.Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.An empirical extrapolation scheme for efficient treatment of induced dipoles.Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations.Mapping the Drude polarizable force field onto a multipole and induced dipole model.Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization EffectsPsi4 1.4: Open-source software for high-throughput quantum chemistry
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P50
description
hulumtues
@sq
researcher
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wetenschapper
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հետազոտող
@hy
name
Andrew C Simmonett
@ast
Andrew C Simmonett
@en
Andrew C Simmonett
@es
Andrew C Simmonett
@nl
Andrew C Simmonett
@sl
type
label
Andrew C Simmonett
@ast
Andrew C Simmonett
@en
Andrew C Simmonett
@es
Andrew C Simmonett
@nl
Andrew C Simmonett
@sl
prefLabel
Andrew C Simmonett
@ast
Andrew C Simmonett
@en
Andrew C Simmonett
@es
Andrew C Simmonett
@nl
Andrew C Simmonett
@sl
P106
P21
P31
P496
0000-0002-5921-9272