1 |
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Ab initio calculation of ^2H quadrupole coupling constants in molecular crystals: application to polymorphs of oxalic acid dihydrate
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Camus, S. Harris, K. D. M. Johnston, R. L.
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North Holland
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1997
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2 |
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Ab initio calculations and quantum statistical analysis of the SiH~3+NO reaction
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Nguyen, M. T. Sengupta, D.
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North Holland
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1997
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3 |
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Ab initio calculations of the anionic sodium-ammonia complex
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Ritze, H.-H.
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North Holland
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1997
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4 |
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Ab initio calculations of the structures and energies of gas phase isomeric C~3N~4 molecules
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BelBruno, J. J.
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North Holland
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1997
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5 |
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Ab initio calculations of the vibrational contributions to the static dipole polarizability of CO~2 and CS~2
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Blain, M. Bras, N. Leclercq, J.-M. Guerreiro, M.
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North Holland
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1997
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6 |
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Ab initio calculations of vibronic coupling. Applications to symmetry-forbidden vibronic spectra and internal conversion in ethylene
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Hayashi, M. Mebel, A. M. Lin, S. H.
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North Holland
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1997
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7 |
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Ab initio CASSCF and MRSDCI calculations of the (C~6H~6)^+~2 radical
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Sumi, T. Miyoshi, E. Sakai, Y. Ichikawa, T.
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North Holland
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1997
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8 |
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Ab initio computational study of the interaction of Cl atoms with HI, CH~3I and CH~3OCH~2I
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Papagiannakopoulos, P. Lazarou, Y. G. Kambanis, K. G.
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North Holland
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1997
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9 |
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Ab initio gradient corrected density functional molecular dynamics: investigation of structural and dynamical properties of the Li~8 cluster
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Reichardt, D
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North Holland
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1997
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10 |
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Ab initio infrared spectrum of liquid water
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Bernasconi, M. Parrinello, M. Silvestrelli, P. L.
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North Holland
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1997
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11 |
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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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12 |
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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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13 |
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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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14 |
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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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15 |
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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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16 |
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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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17 |
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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
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1997
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18 |
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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
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1997
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19 |
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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
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1997
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20 |
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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
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1997
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