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

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[2] CONFORMATIONAL ANALYSIS .64. CALCULATION OF STTRUCTURES AND ENERGIES OF UNSATURATED HYDROCARBONS BY WESTHEIMER METHODS
ALLINGER, NL
HIRSCH, JA
MILLER, MA
TYMINSKI, IJ
[J]. 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
ALLINGER, NL
HIRSCH, JA
MILLER, MA
TYMINSKI, IJ
VANCATLE.FA
[J]. 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
ALLINGER, NL
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MILLER, MA
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[J]. 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
ALLINGER, NL
HIRSCH, JA
MILLER, MA
TYMINSKI, IJ
[J]. 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
BARTELL, LS
FITZWATER, S
HEHRE, WJ
[J]. 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
BLOM, CE
OTTO, LP
ALTONA, C
[J]. 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
BLOM, CE
ALTONA, C
[J]. MOLECULAR PHYSICS, 1976, 31 (05) : 1377 - 1391

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