Finding transition states in the framework of large scale ab-initio calculations

被引：0

作者：

Stich, ESI ^{[1
]}

Payne, MC ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 1998年 / 215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：

051-COMP

引用

页码：U519 / U519

页数：1

共 50 条

[1] LARGE-SCALE AB-INITIO CALCULATIONS OF SPECTROSCOPIC CONSTANTS FOR CNCN
BOTSCHWINA, P
CHEMICAL PHYSICS LETTERS, 1994, 225 (4-6) : 480 - 485
[2] LARGE-SCALE AB-INITIO CALCULATIONS FOR C-3
MLADENOVIC, M
SCHMATZ, S
BOTSCHWINA, P
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (07): : 5891 - 5899
[3] Large scale ab-initio simulations of dislocations
Ponga, Mauricio
Bhattacharya, Kaushik
Ortiz, Michael
JOURNAL OF COMPUTATIONAL PHYSICS, 2020, 407
[4] AB-INITIO CALCULATIONS ON PORPHIN
ALMLOF, J
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (06) : 915 - 924
[5] ACETONE, AB-INITIO CALCULATIONS
ALLINGER, NL
HICKEY, MJ
TETRAHEDRON, 1972, 28 (08) : 2157 - &
[6] AB-INITIO CALCULATIONS ON UREA
ELBERT, ST
DAVIDSON, ER
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (06) : 857 - 892
[7] Ab-initio ZORA calculations
Faas, S
Snijders, JG
van Lenthe, JH
QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, VOL 1: BASIC PROBLEMS AND MODEL SYSTEMS, 2000, 2 : 251 - 261
[8] Pressure Induced Phase Transition in Tin: ab-initio Calculations
Mukherjee, Debojyoti
Joshi, K. D.
Gupta, Satish C.
INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY, JOINT AIRAPT-22 AND HPCJ-50, 2010, 215
[9] Structural parameters and transition pressures of ZnO: ab-initio calculations
Saib, S.
Bouarissa, N.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2007, 244 (03): : 1063 - 1069
[10] AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS
CHRISTOF.RE
WEIMANN, L
CHENEY, BV
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1971, (NSEP): : 192 - &

← 1 2 3 4 5 →