CALCULATION OF GROUND AND EXCITED-STATE POTENTIAL SURFACES OF CONJUGATED MOLECULES .1. FORMULATION AND PARAMETRIZATION

被引：768

作者：

WARSHEL, A

KARPLUS, M

机构：

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1972年 / 94卷 / 16期

关键词：

D O I：

10.1021/ja00771a014

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：5612 / &

共 65 条

[21] CONSISTENT FORCE FIELD CALCULATIONS ON 2,5-DIKETOPIPERAZINE AND ITS 3.6-DIMETHYL DERIVATIVES [J].

KARPLUS, S ;

LIFSON, S .

BIOPOLYMERS, 1971, 10 (10) :1973-&

[22]

KLOPMAN G, 1970, TOP CURR CHEM, V15, P415

[23] MICROWAVE SPECTRUM AND ROTATIONAL ISOMERISM IN BUTENE-1 [J].

KONDO, S ;

HIROTA, E ;

MORINO, Y .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1968, 28 (04) :471-&

[24] REFINEMENT OF PROTEIN CONFORMATIONS USING A MACROMOLECULAR ENERGY MINIMIZATION PROCEDURE [J].

LEVITT, M ;

LIFSON, S .

JOURNAL OF MOLECULAR BIOLOGY, 1969, 46 (02) :269-&

[25] DETAILED MOLECULAR MODEL FOR TRANSFER RIBONUCLEIC ACID [J].

LEVITT, M .

NATURE, 1969, 224 (5221) :759-&

[26] CONSISTENT FORCE FIELD FOR CALCULATIONS OF CONFORMATIONS VIBRATIONAL SPECTRA AND ENTHALPIES OF CYCLOALKANE AND N-ALKANE MOLECULES [J].

LIFSON, S ;

WARSHEL, A .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (11) :5116-&

[27] THE VIBRATIONAL SPECTRA AND GEOMETRICAL CONFIGURATION OF 1,3,5-HEXATRIENE [J].

LIPPINCOTT, ER ;

WHITE, CE ;

SIBILIA, JP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1958, 80 (12) :2926-2930

[28] VIBRATIONAL SPECTRA AND GEOMETRIC CONFIGURATION OF CIS-1,3,5-HEXATRIENE [J].

LIPPINCOTT, ER ;

KENNEY, TE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1962, 84 (19) :3641-&

[29] THE ALTERNATION OF BOND LENGTHS IN LONG CONJUGATED CHAIN MOLECULES [J].

LONGUETHIGGINS, HC ;

SALEM, L .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1959, 251 (1265) :172-185

[30] ON THE NON-ORTHOGONALITY PROBLEM CONNECTED WITH THE USE OF ATOMIC WAVE FUNCTIONS IN THE THEORY OF MOLECULES AND CRYSTALS [J].

LOWDIN, PO .

JOURNAL OF CHEMICAL PHYSICS, 1950, 18 (03) :365-375

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