Study of hydrogen abstraction reactions by Hartree-Fock density functional methods.

被引：0

作者：

Skokov, S ^{[1
]}

Wheeler, RA ^{[1
]}

机构：

[1] UNIV OKLAHOMA,DEPT CHEM & BIOCHEM,NORMAN,OK 73019

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 1997年 / 213卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：158 / COMP

页数：1

共 50 条

[21] Hartree-Fock and Density Functional Calculations on Graphics Processing Unit
Wang, Yan
Tian, Yingqi
Jin, Zhong
Suo, Bingbing
[J]. ACTA CHIMICA SINICA, 2021, 79 (05) : 654 - 658
[22] Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations
Guidon, Manuel
Hutter, Jurg
VandeVondele, Joost
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (08) : 2348 - 2364
[23] AN INVESTIGATION OF THE PERFORMANCE OF A HYBRID OF HARTREE-FOCK AND DENSITY FUNCTIONAL THEORY
GILL, PMW
JOHNSON, BG
POPLE, JA
FRISCH, MJ
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1992, : 319 - 331
[24] Density functional study of the H3N-Cl-2 system - The importance of Hartree-Fock exchange in density functional methods
Latajka, Z
Berski, S
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 371 : 11 - 16
[25] A SYSTEMATIC COMPARISON OF MOLECULAR-PROPERTIES OBTAINED USING HARTREE-FOCK, A HYBRID HARTREE-FOCK DENSITY-FUNCTIONAL-THEORY, AND COUPLED-CLUSTER METHODS
OLIPHANT, N
BARTLETT, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (09): : 6550 - 6561
[26] Theoretical study of the hydrogen and chlorine abstraction from chloromethanes by silyl and trichlorosilyl radicals: A comparison between the Hartree-Fock method, perturbation theory, and density functional theory
Bottoni, A
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (49): : 10142 - 10150
[27] HARTREE-FOCK DENSITY MATRIX EQUATION
COHEN, L
FRISHBERG, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10): : 4234 - 4238
[28] Studies on tautomerism in tetrazole: comparison of Hartree-Fock and density functional theory quantum chemical methods
Mazurek, AP
Sadlej-Sosnowska, N
[J]. CHEMICAL PHYSICS LETTERS, 2000, 330 (1-2) : 212 - 218
[29] Repulsive interatomic potentials calculated using Hartree-Fock and density-functional theory methods
Nordlund, K
Runeberg, N
Sundholm, D
[J]. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 1997, 132 (01): : 45 - 54
[30] Variational density matrix functional calculations for the corrected Hartree and corrected Hartree-Fock functionals
Cohen, AJ
Baerends, EJ
[J]. CHEMICAL PHYSICS LETTERS, 2002, 364 (3-4) : 409 - 419

← 1 2 3 4 5 →