Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes

被引：29

作者：

Barone, Vincenzo ^{[1
]}

Biczysko, Malgorzata ^{[2
]}

Brancato, Giuseppe ^{[3
]}

机构：

[1] Scuola Normale Super Pisa, I-56126 Pisa, Italy

[2] Univ Naples Federico II, Dipartimento Chim, I-80126 Naples, Italy

[3] Italian Inst Technol, ITT NEST Ctr Nanotechnol Innovat, I-56125 Pisa, Italy

来源：

ADVANCES IN QUANTUM CHEMISTRY, VOL 59: COMBINING QUANTUM MECHANICS AND MOLECULAR MECHANICS - SOME RECENT PROGRESSES IN QM/MM METHODS | 2010年 / 59卷

关键词：

INITIO MOLECULAR-DYNAMICS; DENSITY-FUNCTIONAL THEORY; ULTRAVIOLET-ABSORPTION-SPECTRA; HYPERFINE COUPLING-CONSTANTS; HYDRATION FREE-ENERGIES; SOLVATION FREE-ENERGIES; AB-INITIO; MAGNETIC-PROPERTIES; AQUEOUS-SOLUTION; EWALD ARTIFACTS;

D O I：

10.1016/S0651-3276(10)59002-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：17 / 57

页数：41

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