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Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol

Reliable computations of linear and non-linear optical properties of molecular systems in condensed phases require a proper account of stereo-electronic, vibrational, and environmental effects. In the framework of density functional theory, these effects can be accurately introduced using second-ord...

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Bibliografske podrobnosti
izdano v:J Chem Theory Comput
Main Authors: Egidi, Franco, Giovannini, Tommaso, Piccardo, Matteo, Bloino, Julien, Cappelli, Chiara, Barone, Vincenzo
Format: Artigo
Jezik:Inglês
Izdano: 2014
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC4632183/
https://ncbi.nlm.nih.gov/pubmed/26550004
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500210z
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