In ab initio Hartree-Fock crystal orbital calculations of chemical and physical properties of polymers, the huge number of two-electron integrals restricts the size of the elementary cell. Therefore, the question arises how the storage and computation resources of modern parallel supercomputers can
โฆ LIBER โฆ
Quantum-mechanical calculations of chemical thermodynamics: Practice and limitations
โ Scribed by Hansong Cheng; Vipul S. Parekh; John W. Mitchell; Kathryn S. Hayes
- Publisher
- American Institute of Chemical Engineers
- Year
- 1997
- Tongue
- English
- Weight
- 328 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0001-1541
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Parallelization of quantum mechanical in
โ
S. Kindermann; E. Michel; P. Otto
๐
Article
๐
1992
๐
John Wiley and Sons
๐
English
โ 747 KB
Thermodynamic Properties of PaCl5 and Pa
โ
A. Kovacs; R. J. M. Konings; D. S. Nemcsok
๐
Article
๐
2003
๐
John Wiley and Sons
โ 4 KB
Quantum Chemical Calculations of Sulfur-
โ
Ming Wah Wong
๐
Article
๐
2004
๐
John Wiley and Sons
โ 48 KB
Development and application of continuou
โ
Jerzy Kramarz; Andrzej Wyczesany
๐
Article
๐
1993
๐
Elsevier Science
๐
English
โ 682 KB
cKIo% 2xl9/93 s6.a) + 0.00 Printed in Great Britlun.
Structure Validation of Natural Products
โ
Giampaolo Barone; Luigi Gomez-Paloma; Dario Duca; Arturo Silvestri; Raffaele Ric
๐
Article
๐
2002
๐
John Wiley and Sons
๐
English
โ 178 KB
๐ 1 views
Geometry optimization and GIAO (gauge including atomic orbitals) (13)C NMR chemical shift calculations at Hartree-Fock level, using the 6-31G(d) basis set, are proposed as a tool to be applied in the structural characterization of new organic compounds, thus providing useful support in the interpret
Quantum chemical calculation (of conform
โ
H. Roth
๐
Article
๐
1984
๐
John Wiley and Sons
๐
English
โ 314 KB
๐ 1 views