deMon2k

被引：180

作者：

Geudtner, Gerald ^{[1
]}

Calaminici, Patrizia ^{[1
]}

Carmona-Espindola, Javier ^{[1
]}

Martin del Campo, Jorge ^{[2
]}

Daniel Dominguez-Soria, Victor ^{[1
]}

Flores Moreno, Robert ^{[3
]}

Ulises Gamboa, Gabriel ^{[1
]}

Goursot, Annick ^{[4
]}

Koester, Andreas M. ^{[1
]}

Reveles, Jose Ulises ^{[5
]}

Mineva, Tzonka ^{[4
]}

Manuel Vasquez-Perez, Jose ^{[1
]}

Vela, Alberto ^{[1
]}

Zuninga-Gutierrez, Bernardo ^{[1
]}

Salahub, Dennis R. ^{[6
,7
]}

机构：

[1] CINVESTAV, Dept Quim, Mexico City 14000, DF, Mexico

[2] Univ Nacl Autonoma Mexico, Fac Quim, Dept Fis & Quim Teor, Mexico City 04510, DF, Mexico

[3] Univ Guadelajara, CUCEI, Dept Quim, Guadalajara, Jalisco, Mexico

[4] Ecole Natl Super Chim Montpellier, ICGM, CNRS, UMR 5253, F-34053 Montpellier 5, France

[5] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

[6] Univ Calgary, Dept Chem, Inst Biocomplex & Informat, Calgary, AB T2N 1N4, Canada

[7] Univ Calgary, Inst Sustainable Energy Environm & Econ, Calgary, AB T2N 1N4, Canada

来源：

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2012年 / 2卷 / 04期

关键词：

DENSITY-FUNCTIONAL THEORY; EXCHANGE;

D O I：

10.1002/wcms.98

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This article provides a brief overview of the quantum chemical auxiliary density functional theory program deMon2k. A basic introduction into its key computational features is given. By selected examples, it is shown how deMon2k can contribute to the elucidation of problems in chemistry, biology, and materials science such as finite temperature effects, nuclear magnetic resonance studies, structure determinations, heterogeneous, and enzymatic catalysis. (C) 2011 John Wiley & Sons, Ltd.

引用

页码：548 / 555

页数：8

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