MOLMEC, A GENERAL APPROACH TO MOLECULAR MECHANICS COMPUTATIONS

被引：8

作者：

DETAR, DF ^{[1
]}

机构：

[1] FLORIDA STATE UNIV,DEPT CHEM,TALLAHASSEE,FL 32306

来源：

COMPUTERS & CHEMISTRY | 1977年 / 1卷 / 03期

关键词：

D O I：

10.1016/0097-8485(77)85002-X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：141 / 144

页数：4

共 12 条

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[3]

BUERGI HB, 1972, J AM CHEM SOC, V94, P5239

[4] DATA-BASE FOR FORCE-FIELDS AND FOR MOLECULAR UNIT DEFINITIONS [J].

DETAR, DF .

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[5] CALCULATIONS OF STERIC HINDRANCE IN ESTER HYDROLYSIS BASED ON ESTIMATION OF VANDERWAALS STRAIN ENERGIES OF ALKANES [J].

DETAR, DF ;

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[6]

DETAR DF, 1972, COMPUTER PROGRAMS CH, V4

[7]

DETAR DF, 1968, COMPUTER PROGRAMS CH, V1

[8] CRITICAL EVALUATION OF MOLECULAR MECHANICS [J].

ENGLER, EM ;

ANDOSE, JD ;

SCHLEYER, PV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (24) :8005-8025

[9] CONSISTENT FORCE FIELD CALCULATIONS .3. VIBRATIONS, CONFORMATIONS, AND HEATS OF HYDROGENATION OF NONCONJUGATED OLEFINS [J].

ERMER, O ;

LIFSON, S .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (13) :4121-4132

[10] INFLUENCE OF NONBONDED INTERACTIONS ON MOLECULAR GEOMETRY AND ENERGY - CALCULATION FOR HYDROCARBONS BASED ON UREY-BRADLEY FIELD [J].

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BARTELL, LS .

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