Use of force fields in materials modeling

被引：43

作者：

Hill, JR ^{[1
]}

Freeman, CM ^{[1
]}

Subramanian, L ^{[1
]}

机构：

[1] Mol Simulat Inc, San Diego, CA 92121 USA

来源：

REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 16 | 2000年 / 16卷

关键词：

D O I：

10.1002/9780470125939.ch3

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：141 / 216

页数：76

共 320 条

[1] SIMPLE N-BODY POTENTIALS FOR THE NOBLE-METALS AND NICKEL [J].

ACKLAND, GJ ;

TICHY, G ;

VITEK, V ;

FINNIS, MW .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1987, 56 (06) :735-756

[2] RELATIVE STABILITY OF ZEOLITE FRAMEWORKS FROM CALCULATED ENERGETICS OF KNOWN AND THEORETICAL STRUCTURES [J].

AKPORIAYE, DE ;

PRICE, GD .

ZEOLITES, 1989, 9 (04) :321-328

[3] THE CRYSTAL-STRUCTURE REFINEMENT OF A NATURAL MORDENITE [J].

ALBERTI, A ;

DAVOLI, P ;

VEZZALINI, G .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1986, 175 (3-4) :249-256

[4] STRUCTURAL AND ENERGETIC ASPECTS OF DEFECTS IN HIGH-TC OXIDES FROM ATOMISTIC LATTICE SIMULATIONS [J].

ALLAN, NL ;

MACKRODT, WC .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1990, 86 (08) :1227-1232

[5] DEFECT CHEMISTRY OF LA2CUO4, ND2CUO4 AND PR2CUO4 DOPED BY TETRAVALENT CATIONS - RELEVANCE TO HIGH-TC BEHAVIOR [J].

ALLAN, NL ;

MACKRODT, WC .

PHILOSOPHICAL MAGAZINE LETTERS, 1989, 60 (05) :183-186

[6] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].

ALLINGER, NL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134

[7] CONFORMATIONAL ANALYSIS .69. IMPROVED FORCE FIELD FOR CALCULATION OF STRUCTURES AND ENERGIES OF HYDROCARBONS [J].

ALLINGER, NL ;

TRIBBLE, MT ;

MILLER, MA ;

WERTZ, DH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (07) :1637-&

[8] CALCULATION OF STRUCTURES OF HYDROCARBONS CONTAINING DELOCALIZED ELECTRONIC SYSTEMS BY MOLECULAR MECHANICS METHOD [J].

ALLINGER, NL ;

SPRAGUE, JT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (12) :3893-3907

[9] MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR HYDROCARBONS .1. [J].

ALLINGER, NL ;

YUH, YH ;

LII, JH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (23) :8551-8566

[10]

Allinger NL., 1976, ADV PHYS ORG CHEM, P1, DOI 10.1016/S0065-3160(08)60212-9

← 1 2 3 4 5 6 7 8 9 10 →