Molecular modeling in mineralogy and geochemistry

被引：72

作者：

Cygan, RT ^{[1
]}

机构：

[1] Sandia Natl Labs, Dept Geochem, Albuquerque, NM 87185 USA

来源：

MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES | 2001年 / 42卷

关键词：

D O I：

10.2138/rmg.2001.42.1

中图分类号：

P3 [地球物理学]; P59 [地球化学];

学科分类号：

0708 ; 070902 ;

摘要：

[No abstract available]

引用

页码：1 / 35

页数：35

共 162 条

[71]

IISHI K, 1978, AM MINERAL, V63, P1198

[72] COMPUTER SIMULATION STUDIES OF ZEOLITE STRUCTURE [J].

Jackson, R. A. ;

Catlow, C. R. A. .

MOLECULAR SIMULATION, 1988, 1 (04) :207-U27

[73] Imaging the continental upper mantle using electromagnetic methods [J].

Jones, AG .

LITHOS, 1999, 48 (1-4) :57-80

[74] THE DENSITY FUNCTIONAL FORMALISM, ITS APPLICATIONS AND PROSPECTS [J].

JONES, RO ;

GUNNARSSON, O .

REVIEWS OF MODERN PHYSICS, 1989, 61 (03) :689-746

[75] MOLECULAR-DYNAMICS OF SUPERCRITICAL WATER - A COMPUTER-SIMULATION OF VIBRATIONAL-SPECTRA WITH THE FLEXIBLE BJH POTENTIAL [J].

KALINICHEV, AG ;

HEINZINGER, K .

GEOCHIMICA ET COSMOCHIMICA ACTA, 1995, 59 (04) :641-650

[76] Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel's salt) [J].

Kalinichev, AG ;

Kirkpatrick, RJ ;

Cygan, RT .

AMERICAN MINERALOGIST, 2000, 85 (7-8) :1046-1052

[77] The swelling of clays: Molecular simulations of the hydration of montmorillonite [J].

Karaborni, S ;

Smit, B ;

Heidug, W ;

Urai, J ;

vanOort, E .

SCIENCE, 1996, 271 (5252) :1102-1104

[78] Ab initio structure of MgSiO3 ilmenite at high pressure [J].

Karki, BB ;

Duan, W ;

Da Silva, CRS ;

Wentzcovitch, RM .

AMERICAN MINERALOGIST, 2000, 85 (02) :317-320

[79] Swelling properties of smectite up to 90°C -: In situ X-ray diffraction experiments and molecular dynamic simulations [J].

Kawamura, K ;

Ichikawa, Y ;

Nakano, M ;

Kitayama, K ;

Kawamura, H .

ENGINEERING GEOLOGY, 1999, 54 (1-2) :75-79

[80] 3-DIMENSIONAL MODEL OF THE MYOGLOBIN MOLECULE OBTAINED BY X-RAY ANALYSIS [J].

KENDREW, JC ;

BODO, G ;

DINTZIS, HM ;

PARRISH, RG ;

WYCKOFF, H ;

PHILLIPS, DC .

NATURE, 1958, 181 (4610) :662-666

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