BASIS SET SUPERPOSITION EFFECT ON DIFFERENCE ELECTROSTATIC MOLECULAR-POTENTIAL CONTOUR MAPS

被引：10

作者：

SOKALSKI, WA

HARIHARAN, PC

KAUFMAN, JJ

PETRONGOLO, C

机构：

[1] JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21205

[2] CNR,DEPT CHEM,I-56100 PISA,ITALY

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1980年 / 18卷 / 01期

关键词：

D O I：

10.1002/qua.560180123

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：165 / 171

页数：7

共 50 条

[1] ABINITIO QUANTUM CHEMICAL CALCULATIONS AND ELECTROSTATIC MOLECULAR-POTENTIAL CONTOUR MAPS FOR THE MECHANISM OF CATIONIC POLYMERIZATION
KAUFMAN, JJ
TOBIN, FL
HARIHARAN, PC
MILLER, RS
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1981, 26 (04): : 548 - 548
[2] ELECTROSTATIC MOLECULAR-POTENTIAL CONTOUR MAPS AROUND CARCINOGENS, THEIR METABOLITES, SUSPECTED TERATOGENS AND OTHER BIOLOGICALLY SIGNIFICANT MOLECULES
KAUFMAN, JJ
HARIHARAN, PC
SOKALSKI, WA
PETRANGOLO, C
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1980, 179 (MAR): : 162 - PHYS
[3] ABINITIO MODPOT-VRDDO CALCULATIONS AND ELECTROSTATIC MOLECULAR-POTENTIAL CONTOUR MAPS OF 3-METHYL CHOLANTHRENE AND DERIVATIVES
HARIHARAN, PC
POPKIE, HE
KAUFMAN, JJ
PETRONGOLO, C
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1979, (SEP): : 61 - 61
[4] ELECTROSTATIC MOLECULAR-POTENTIAL OF PHOSPHOLIPID LAYERS
PULLMAN, B
ZAKRZEWSKA, K
STUDIA BIOPHYSICA, 1982, 90 : 1 - 6
[5] ABINITIO ELECTROSTATIC MOLECULAR-POTENTIAL CONTOUR MAPS FOR INITIATION STEP AND ABINITIO MRD-CI CALCULATIONS FOR PROPAGATION STEP OF CATIONIC POLYMERIZATION OF OXETANES
KAUFMAN, JJ
HARIHARAN, PC
ROSZAK, S
KEEGSTRA, PB
MAKROMOLEKULARE CHEMIE-MACROMOLECULAR SYMPOSIA, 1986, 6 : 315 - 330
[6] APPROXIMATE EXPRESSION OF THE ELECTROSTATIC MOLECULAR-POTENTIAL FOR BENZENIC COMPOUNDS
AGRESTI, A
BONACCORSI, R
TOMASI, J
THEORETICA CHIMICA ACTA, 1979, 53 (03): : 215 - 220
[7] THE ELECTROSTATICAL MOLECULAR-POTENTIAL - A TOOL FOR THE PREDICTION OF ELECTROSTATIC MOLECULAR INTERACTION PROPERTIES
PEINEL, G
FRISCHLEDER, H
BIRNSTOCK, F
THEORETICA CHIMICA ACTA, 1980, 57 (03): : 245 - 253
[8] THE ELECTROSTATIC MOLECULAR-POTENTIAL OF YEAST TRANSFER RNAPHE .3. THE MOLECULAR-POTENTIAL AND THE STERIC ACCESSIBILITY ASSOCIATED WITH THE PHOSPHATE GROUPS
LAVERY, R
PULLMAN, A
PULLMAN, B
THEORETICA CHIMICA ACTA, 1980, 57 (03): : 233 - 243
[9] ABINITIO MODPOT VRDDO MERGE CALCULATIONS ON ENERGETIC COMPOUNDS .4. NITROCUBANES - MONONITRO TO OCTONITRO QUANTUM CHEMICAL CALCULATIONS AND ELECTROSTATIC MOLECULAR-POTENTIAL CONTOUR MAPS
HARIHARAN, PC
KAUFMAN, JJ
LOWREY, AH
MILLER, RS
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1985, 28 (01) : 39 - 59
[10] Effect of basis set superposition error on the electron density of molecular complexes
Salvador, P
Fradera, X
Duran, M
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (23): : 10106 - 10115

← 1 2 3 4 5 →