1 |
|
Ab initio and density functional study of the 5-pentacyclo(6.2.1.13,6.02,7.04,10)dodecyl cation. A symmetrical (micro)-hydride bridged carbocation/
|
Carneiro, Jos� Walkimar de M
|
North Holland
|
2001
|
|
|
2 |
|
Ab initio and DFT studies for accurate description of van der Waals interaction between He atoms/
|
Kurita, Noriyuki
|
North Holland
|
2001
|
|
|
3 |
|
Ab initio and DFT study of molecular structure and tautomerism of 2-amino-2-imidazoline, 2-amino-2-oxazoline and 2-amino-2-thiazoline/
|
Remko, Milan
|
North Holland
|
2001
|
|
|
4 |
|
Ab initio and DFT study of the ground 3A' potential energy surface for the O(3P)+N2O->2NO reaction/
|
Gonz�lez, Miguel
|
North Holland
|
2001
|
|
|
5 |
|
Ab initio anharmonic intermolecular potential of the C2H2-HCl hydrogen bonded complex/
|
�ar�abal, P
|
North Holland
|
2001
|
|
|
6 |
|
Ab initio basis set and correlation limit interaction energies for He-He, He-H2, and H-H2/
|
Lee, Jae Shin
|
North Holland
|
2001
|
|
|
7 |
|
Ab initio calculation of resonance energies and widths of HOCl(7nOH and 8nOH) and comparison with experiment/
|
Zou, Shengli
|
North Holland
|
2001
|
|
|
8 |
|
Ab initio calculation of the a3S+u interaction potential and vibrational levels of 7Li2/
|
Halls, M D
|
North Holland
|
2001
|
|
|
9 |
|
Ab initio calculation of the torsional potential for 2-alkenylanthracene in the ground and excited states/
|
Sakata, Ken
|
North Holland
|
2001
|
|
|
10 |
|
Ab initio calculations and spectral simulation of the A2A'->X@62 "emission of the HPCl radical/
|
Lee, Edmond P F
|
North Holland
|
2001
|
|
|
11 |
|
Ab initio calculations of the potential energy surface for the reaction N(2D)+CH3F/
|
Zhou, Xiaoguo
|
North Holland
|
2001
|
|
|
12 |
|
Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures/
|
�strand, Per-Olof
|
North Holland
|
2001
|
|
|
13 |
|
Ab initio calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene)/
|
Zhang, Ke-Chun
|
North Holland
|
2001
|
|
|
14 |
|
Ab initio CCSD(T) and MRD-CI study of excited states and the electronic spectrum of linear C5+/
|
Schnell, Melanie
|
North Holland
|
2001
|
|
|
15 |
|
Ab initio computation of molecular singlet-triplet energy differences using auxiliary field Monte Carlo/
|
Baer, Roi
|
North Holland
|
2001
|
|
|
16 |
|
Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH- and GeH-/
|
Woon, D E
|
North Holland
|
2001
|
|
|
17 |
|
Ab initio electronic structure studies of Na2OH and its anion
|
Choi, Cheol Ho
|
North Holland
|
2001
|
|
|
18 |
|
Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label/
|
Engstr�m, Maria
|
North Holland
|
2001
|
|
|
19 |
|
Ab initio investigation of elastic constants of superconducting MgB2/
|
Islam, A K M A
|
North-Holland
|
2001
|
|
|
20 |
|
Ab initio MO calculations of hyperfine coupling constants of hydronium radical H3O/
|
Tachikawa, Hiroto
|
North Holland
|
2001
|
|
|