Electron-correlated approaches for the calculation of NMR chemical shifts

被引：128

作者：

Gauss, J ^{[1
]}

Stanton, JF

机构：

[1] Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany

[2] Univ Texas, Inst Theoret Chem, Dept Chem, Austin, TX 78712 USA

[3] Univ Texas, Inst Theoret Chem, Dept Biochem, Austin, TX 78712 USA

来源：

ADVANCES IN CHEMICAL PHYSICS, VOL 123 | 2002年 / 123卷

关键词：

D O I：

10.1002/0471231509.ch6

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

引用

页码：355 / 422

页数：68

共 200 条

[1]

ADAMOWICZ L, 1984, INT J QUANTUM CHEM, P245

[2] Quantum chemistry: Large molecules - Small computers [J].

Ahlrichs, R ;

Elliott, SD ;

Huniar, U .

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1998, 102 (06) :795-804

[3] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].

AHLRICHS, R ;

BAR, M ;

HASER, M ;

HORN, H ;

KOLMEL, C .

CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169

[4] CHEMISTRY OF TETRABORON TETRACHLORIDE - SYNTHESIS AND CHARACTERIZATION OF TETRABORON TETRABROMIDE (B4BR4) AND OBSERVATION OF B4BRCL3, B4BR2CL2, AND B4BR3CL [J].

AHMED, L ;

CASTILLO, J ;

MORRISON, JA .

INORGANIC CHEMISTRY, 1992, 31 (10) :1858-1860

[5] NEW DEFINITION OF DEWAR-TYPE RESONANCE ENERGIES [J].

AIHARA, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (10) :2750-2758

[6]

ALMLOF J, 1995, MODERN ELECT STRUC 1, P110

[7]

[Anonymous], NIC SERIES

[8]

[Anonymous], UNPUB

[9]

AUER AA, IN PRESS J CHEM PHYS

[10] QUANTUM ORGANIC PHOTOCHEMISTRY .2. RESONANCE AND AROMATICITY IN LOWEST PI-3-PI] STATE OF CYCLIC HYDROCARBONS [J].

BAIRD, NC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (14) :4941-&

← 1 2 3 4 5 6 7 8 9 10 →