NUMERICAL SENSITIVITY OF TRAJECTORIES ACROSS CONFORMATIONAL ENERGY HYPERSURFACES FROM GEOMETRY OPTIMIZED MOLECULAR-ORBITAL CALCULATIONS - AM1, MNDO, AND MINDO/3

被引：87

作者：

BOYD, DB

SMITH, DW

STEWART, JJP

WIMMER, E

机构：

[1] USAF ACAD,FRANK J SEILER RES LAB,COLORADO SPRINGS,CO 80840

[2] CRAY RES INC,MENDOTA HTS,MN 55120

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1988年 / 9卷 / 04期

关键词：

D O I：

10.1002/jcc.540090414

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：387 / 398

页数：12

共 12 条

[1] TAUTOMERISM OF HYDROXYPYRIDAZINES - A SEMIEMPIRICAL (AM1, MNDO, MINDO/3, CNDO/S-CI) AND ABINITIO MOLECULAR-ORBITAL STUDY
FABIAN, WMF
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1990, 65 (3-4): : 295 - 307
[2] MNDO, AM1 AND PM3 SEMIEMPIRICAL MOLECULAR-ORBITAL STUDY OF 1-FLUOROSILATRANE
CSONKA, GI
HENCSEI, P
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1993, 446 (1-2) : 99 - 106
[3] CALCULATION OF VIBRATIONAL FREQUENCIES OF SULFUR-COMPOUNDS USING SEMIEMPIRICAL MOLECULAR-ORBITAL METHODS (AM1, PM3, MNDO)
FAUSTO, R
JOURNAL OF MOLECULAR STRUCTURE, 1994, 323 : 267 - 277
[4] CONFORMATIONAL STUDIES OF IMILOXAN AND IMILOXAN CATION USING AM1 AND PM3 SEMIEMPIRICAL MOLECULAR-ORBITAL METHODS
HARIHARAN, S
SHELVER, WH
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1993, 104 (03): : 235 - 250
[5] CONFORMATIONAL-ANALYSIS OF N-BENZYLPYRIDINIUM BROMIDE - A COMPARISON OF CRYSTAL-STRUCTURE DATA WITH RESULTS OF SEMIEMPIRICAL CALCULATIONS (MINDO/3, MNDO, AM1, AND PM3)
ANDERS, E
TROPSCH, JG
IRMER, E
SHELDRICK, GM
CHEMISCHE BERICHTE, 1990, 123 (02) : 321 - 325
[6] MOLECULAR-ORBITAL STUDIES OF MOLECULAR EXCIPLEXES .1. AM1 AND PM3 CALCULATIONS OF THE AMMONIA OXYGEN COMPLEX AND ITS SOLVATION BY WATER
JURANIC, I
RZEPA, HS
YI, MY
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1990, (06): : 877 - 883
[7] AM1 MOLECULAR-ORBITAL CALCULATIONS OF THE CONFORMATIONAL CHARACTERISTICS OF THE RODLIKE POLYMERS POLY(PARA-PHENYLENEBENZOBISOXAZOLE) (PBO) AND POLY(PARA-PHENYLENEBENZOBISTHIAZOLE) (PBT)
YANG, Y
WELSH, WJ
MACROMOLECULES, 1990, 23 (08) : 2410 - 2412
[8] STRUCTURAL STUDY OF BETA-D-ARABINOFURANOSYLURACIL DERIVATIVES WITH KNOWN ANTIVIRAL ACTIVITY .2. MOLECULAR MECHANICS AND MOLECULAR-ORBITAL (MNDO, AM1 AND PM3) CALCULATIONS - A COMPARATIVE-STUDY
MOLINA, JM
ESPINOSA, MR
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 111 : 35 - 53
[9] THEORETICAL-STUDIES APPLICABLE TO THE DESIGN OF NOVEL ANTICONVULSANTS .2. A COMPARISON OF AM1, MNDO, AND PM3 SEMIEMPIRICAL MOLECULAR-ORBITAL CONFORMATIONAL-ANALYSES OF DIHYDROPYRIDINE CALCIUM-CHANNEL BLOCKERS
BIKKER, JA
WEAVER, DF
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1993, 100 (2-3): : 173 - 184
[10] THEORETICAL-STUDIES OF 5-X-2'-DEOXYURACILS WITH KNOWN ANTIVIRAL ACTIVITY - A COMPARISON OF MOLECULAR MECHANICS, AM1, AND PM3 SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS
MOLINA, JM
ESPINOSA, MR
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 332 (1-2): : 75 - 83

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