| 1 |
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Ability of empirical potentials (AMBER, CHARMM, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, MNDO/M, PM3) to describe H-bonding in DNA base pairs; comparison with ab initio results
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Hobza, P. Hubalek, F. Kabelac, M. Mejzlik, P.
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North Holland
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1996
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| 2 |
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Ab initio and density functional study of the Jahn-Teller distortion in the silane radical cation
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De Proft, F. Geerlings, P.
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North Holland
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1996
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| 3 |
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Ab initio calculation of atomic axial tensors and vibrational rotationalstrengths using density functional theory
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Cheeseman, J. R. Frisch, M. J. Stephens, P. J. Devlin, F. J.
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North Holland
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1996
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| 4 |
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Ab initio calculation of Auger spectra for carbon monoxide
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Schimmelpfennig, B. Peyerimhoff, S. D.
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North Holland
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1996
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| 5 |
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Ab initio calculation of excited state energies using basis set optimization and open-shell Moeller-Plesset perturbation theory
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Glushkov, V. N. Tsaune, A. Y.
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North Holland
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1996
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| 6 |
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Ab initio calculation of the anharmonic force and dipole fields of nitrogen trifluoride
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Palmieri, P. Willetts, A. Senent, M. L. Tarroni, R.
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North Holland
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1996
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| 7 |
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Ab initio calculation of the electrical properties of the X^2cap pi~g ground state of O~2^+
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Feher, M. Martin, P. A.
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North Holland
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1996
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| 8 |
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Ab initio calculations of the energies of the ring-opened and ring-closed isomers of C~2H~4S^+^*
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Belbruno, J. J.
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North Holland
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1996
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| 9 |
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Ab initio calculations of the ground and excited states of I^-~2 and ICl^
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Parson, R. Maslen, P. E. Faeder, J.
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North Holland
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1996
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| 10 |
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Ab initio calculations of the ring-opened and ring-closed isomers of C~2H~4O^+: the need for high level electron correlation techniques
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BelBruno, J. J.
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North Holland
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1996
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| 11 |
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Ab initio calculations on the structure, vibrational frequencies, and valence excitation energies of the benzene...Ar and benzene...Ar~2 cluster
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Selzle, H. L. Hobza, P. Bludsky, O. Schlag, E. W.
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North Holland
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1996
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| 12 |
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Ab initio characterization of HBrO~2 isomers: implications for stratospheric bromine chemistry
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Lee, T. J.
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North Holland
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1996
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| 13 |
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Ab initio characterization of the ion P~2O^+
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Aquino, A. J. A. Taylor, P. R.
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North Holland
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1996
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| 14 |
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Ab initio computational study of selected C~6~0H~6 isomers
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Cahill, P. A.
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North Holland
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1996
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| 15 |
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Ab initio conformational study of 2,2':5',2"-terthiophene
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La Manna, G. Ciofalo, M.
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North Holland
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1996
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| 16 |
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Ab initio Hartree-Fock molecular dynamics with parallel processing: application to small neutral and charged Li~n clusters
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Bonacic-Koutecky, V. Jellinek, J. Fantucci, P. Wiechert, M.
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North Holland
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1996
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| 17 |
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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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| 18 |
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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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| 19 |
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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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| 20 |
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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
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1996
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기사
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