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- W2080782169 startingPage "1449" @default.
- W2080782169 abstract "New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor-like polarizable continuum model (C-PCM) and the isotropic integral equation formalism polarizable continuum model (IEF-PCM). Two new molecular surface tessellation procedures GEPOL-RT and GEPOL-AS that generate near continuous potential energy surfaces are proposed for PCM geometry optimization. The combined use of these new techniques leads to efficient and convergent geometry optimizations with the PCMs. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1449–1462, 2004" @default.
- W2080782169 created "2016-06-24" @default.
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- W2080782169 date "2004-01-01" @default.
- W2080782169 modified "2023-09-24" @default.
- W2080782169 title "Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation" @default.
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- W2080782169 doi "https://doi.org/10.1002/jcc.20072" @default.
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