UTAH5, A VERSATILE PROGRAM PACKAGE FOR CALCULATION OF MOLECULAR-PROPERTIES BY FORCE-FIELD METHODS

被引：30

作者：

FABER, DH ^{[1
]}

ALTONA, C ^{[1
]}

机构：

[1] STATE UNIV LEIDEN,DIV ORGAN CHEM,GORLAEUS LAB,LEIDEN,NETHERLANDS

来源：

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

关键词：

D O I：

10.1016/0097-8485(77)85011-0

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：203 / 213

页数：11

共 37 条

[1] CONFORMATIONAL ANALYSIS .57. CALCULATION OF CONFORMATIONAL STRUCTURES OF HYDROCARBONS BY WESTHEIMER-HENDRICKSON-WIBERG METHOD [J].

ALLINGER, NL ;

MILLER, MA ;

VANCATLE.FA ;

HIRSCH, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (17) :4345-&

[2] CONFORMATIONAL ANALYSIS .64. CALCULATION OF STTRUCTURES AND ENERGIES OF UNSATURATED HYDROCARBONS BY WESTHEIMER METHODS [J].

ALLINGER, NL ;

HIRSCH, JA ;

MILLER, MA ;

TYMINSKI, IJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1968, 90 (21) :5773-&

[3] CONFORMATIONAL ANALYSIS .60. IMPROVED CALCULATIONS OF STRUCTURES AND ENERGIES OF HYDROCARBONS BY WESTHEIMER METHOD [J].

ALLINGER, NL ;

HIRSCH, JA ;

MILLER, MA ;

TYMINSKI, IJ ;

VANCATLE.FA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1968, 90 (05) :1199-&

[4] 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-&

[5] CONFORMATIONAL ANALYSIS .65. CALCULATION BY WESTHEIMER METHOD OF STRUCTURES AND ENERGIES OF A VARIETY OF ORGANIC MOLECULES CONTAINING NITROGEN OXYGEN AND HALOGEN [J].

ALLINGER, NL ;

HIRSCH, JA ;

MILLER, MA ;

TYMINSKI, IJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (02) :337-&

[6]

ALTONA C, 1974, FORTSCHR CHEM FORSCH, V45, P1

[7]

[Anonymous], 1976, ADV PHYS ORG CHEM

[8] REPRESENTATIONS OF MOLECULAR FORCE-FIELDS - ETHANE - ABINITIO AND MODEL, HARMONIC AND ANHARMONIC [J].

BARTELL, LS ;

FITZWATER, S ;

HEHRE, WJ .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (11) :4750-4758

[9] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .3. EQUILIBRIUM STRUCTURE OF WATER, METHANOL AND DIMETHYL ETHER, GENERAL VALENCE FORCE-FIELD OF WATER AND METHANOL SCALED ON EXPERIMENTAL FREQUENCIES [J].

BLOM, CE ;

OTTO, LP ;

ALTONA, C .

MOLECULAR PHYSICS, 1976, 32 (04) :1137-1149

[10] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J].

BLOM, CE ;

ALTONA, C .

MOLECULAR PHYSICS, 1976, 31 (05) :1377-1391

← 1 2 3 4 →