61 |
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Ab initio investigation on nucleophilic ring opening of 1,3,2-oxathiaphospholane: nucleophilic substitution at phosphorus coupled with pseudorotation
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Tsuzuki, S. Uchimaru, T. Stec, W. J. Hirose, T.
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North Holland
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1996
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62 |
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Ab initio investigations of the electronic structure of HeCH^+ and HeCH^2^+
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Hughes, J. M. Von Nagy-Felsobuki, E. I.
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North Holland
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1997
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63 |
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Ab initio investigations on neutral hydrogen peroxide clusters: (H2O2)n (n=2-4)
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Kulkarni, S. A
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North Holland
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2003
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64 |
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Ab initio MO calculations of hyperfine coupling constants of hydronium radical H3O/
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Tachikawa, Hiroto
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North Holland
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2001
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65 |
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Ab initio molecular dynamics around a conical intersection: Li(2p) + H~2
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Martinez, T. J.
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North Holland
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1997
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66 |
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Ab initio molecular dynamics for liquid metals
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Kresse, G
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North-Holland
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1980
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67 |
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Ab initio molecular dynamics of ion solvation. The case of Be^2^+ in water
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Sprik, M. Marx, D. Parrinello, M.
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North Holland
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1997
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68 |
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Ab initio molecular dynamics of pseudorotating Li~5
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Carter, E. A. Gibson, D. A.
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North Holland
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1997
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69 |
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Ab initio molecular dynamics of retinals
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De Groot, H. J. M. Bifone, A. Buda, F.
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North Holland
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1996
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70 |
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Ab initio molecular dynamics simulation of methanol adsorbed in chabazite
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Sauer, J. Hutter, J. Haase, F.
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North Holland
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1997
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71 |
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Ab initio molecular dynamics simulations with a HOMO-LUMO gap biasing potential to accelerate rare reaction events/
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Mosey, N. J
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North Holland
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2003
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72 |
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Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene/
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Baeck, K. K
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North Holland
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2003
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73 |
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Ab initio molecular orbital calculation of the second hyperpolarizability of the carbon disulfide molecule: electron correlation and frequency dispersion
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Ohta, K. Sakaguchi, T. Fukumi, T. Kamada, K.
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North Holland
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1997
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74 |
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Ab initio molecular orbital calculations by the resonating Hartree-Fock approach: superposition of non-orthogonal Slater determinants
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Tanimura, Y. Tomita, N. Ten-no, S.
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North Holland
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1996
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75 |
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Ab initio molecular orbital calculations of the static polarizabilities of xanthone analogues
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Sugino, T. Kambe, N. Sakaguchi, T. Sonoda, N.
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North Holland
|
1996
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76 |
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Ab initio molecular orbital model of scanning tunneling microscopy. Benzene and benzene adsorbed on a Ag surface
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Nakatsuji, H. Hidaka, M. Fujita, T. Nakai, H.
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North Holland
|
1997
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77 |
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Ab initio molecular orbital study of excited electronic states of the vinyl radical
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Chen, Y.-T. Mebel, A. M. Lin, S.-H.
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North Holland
|
1997
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78 |
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Ab initio molecular orbital study on the H~2 loss reaction from ethane cation, C~2H^+~6
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Kurosaki, Y
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North Holland
|
1997
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79 |
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Ab initio MO studies of Si~4NO^+ clusters
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Wang, W.-N. Fan, K.-N. Iwata, S.
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North Holland
|
1997
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80 |
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Ab initio MO studies on the photodissociation of C~2H~2 from the S~1 (^1A~u) state. II. Mechanism involving triplet states
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Morokuma, K. Cui, Q.
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North Holland
|
1997
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