Comparison of semiempirical and ab initio quantum mechanical energy components for hydrogen-bonded systems.

被引：0

作者：

Cummins, PL

Gready, JE

Jayatilaka, D

Rendell, AP

机构：

[1] Australian Natl Univ, John Curtin Sch Med Res, Div Mol Biosci, Computat Prote Grp, Canberra, ACT 2605, Australia

[2] Australian Natl Univ, Dept Comp Sci, Canberra, ACT 2605, Australia

[3] Univ Western Australia, Dept Chem, Nedlands, WA 6009, Australia

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2004年 / 227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：

245-COMP

引用

页码：U1021 / U1021

页数：1

共 50 条

[21] An ab initio investigation of some hydrogen-bonded complexes of methanol and dimethylamine
Bricknell, Bradley C.
Ford, Thomas A.
JOURNAL OF MOLECULAR STRUCTURE, 2010, 972 (1-3) : 99 - 103
[22] Ab initio crystal structure predictions for flexible hydrogen-bonded molecules
Mooij, Wijnand T.M.
van Eijck, Bouke P.
Kroon, Jan
1600, ACS, Washington, DC, USA (122):
[23] Ab initio study of structures of hydrogen-bonded nitric acid complexes
Dimitrova, Y
Peyerimhoff, S
CHEMICAL PHYSICS, 2000, 254 (2-3) : 125 - 134
[24] Cooperativity in hydrogen-bonded interactions:: Ab initio and "atoms in molecules" analyses
Ziolkowski, Marcin
Grabowski, Slawomir J.
Leszczynski, Jerzy
JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (20): : 6514 - 6521
[25] AN AB-INITIO STUDY OF HYDROGEN-BONDED COMPLEXES OF PYRIDONE WITH WATER
DELBENE, JE
JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (23): : 5902 - 5905
[26] Quantum-mechanical properties of proton transport in the hydrogen-bonded molecular systems
Pang, XF
Li, P
CHINESE PHYSICS, 2000, 9 (02): : 86 - 93
[27] Calculations by the semi-ab initio method SAM1 on some hydrogen-bonded systems
Mavri, J
Koller, J
Hadzi, D
JOURNAL OF MOLECULAR STRUCTURE, 1997, 416 (1-3) : 261 - 268
[28] Ab initio study of the vibrational spectra of the hydrogen-bonded nitric acid dimer
Dimitrova, Y
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2001, 57 (12) : 2457 - 2462
[29] Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water
Mu, XL
Jin, YL
Wang, XY
Lou, NQ
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2004, 17 (03) : 241 - 248
[30] Ab initio study of hydrogen-bonded complexes of small organic molecules with water
J Phys Chem A, 21 (3782-3797):

← 1 2 3 4 5 →