Publications

Fast filter by year:

More filters

Results: 1514

Denis Jacquemin, Benoít Champagne, Eric A. Perpète, Josep M. Luis, Bernard Kirtman
Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ωσ12 ) of a Prototype Push-Pull Polyene
J. Phys. Chem. A, 2001, 105, 9748-9755
DOI: 10.1021/jp011318w
Keywords: Ab initio theory, Computational chemistry, Nonlinear optical properties

X. Gironés, R. Carbó-Dorca, P.G. Mezey
Application of promolecular asa densities to graphical representation of density functions of macromolecular systems
Journal of Molecular Graphics and Modelling, 2001, 19, 343-348
DOI: 10.1016/S1093-3263(00)00083-8
Keywords: Molecular similarity

R. Carbó-Dorca
Inward matrix products: extensions and applications to quantum mechanical foundations of QSAR
Journal of Molecular Structure: THEOCHEM, 2001, 537
, 41-54
DOI: 10.1016/S0166-1280(00)00661-8
Keywords: Molecular similarity

Claudio Amovilli, FrancaMaria Floris, Miquel Solà, Jacopo Tomasi
Theoretical Study of the Proton Transfer between Water and [FeH(CO)4 ] in Aqueous Solution and Relevance to the Water-Gas Shift Reaction Catalyzed by Iron Pentacarbonyl in the Condensed Phase
Organometallics, 2001, 20, 1310-1316
DOI: 10.1021/om000854s

Boris N. Plakhutin, Ramon Carbó-Dorca
Erratum to “Icosahedral symmetry structures with open-shell electronic configuration h (N=1–9)”
Physics Letters A, 2001, 279, 102-103
DOI: 10.1016/S0375-9601(00)00788-X
Keywords: Molecular similarity

David Robert, Xavier Gironés, Ramon Carbó-Dorca
Molecular Quantum Similarity Measures as Descriptors for Quantum QSAR
Polycyclic Aromatic Compounds, 2001, 19, 51-71
DOI: 10.1080/10406630008034722
Keywords: Molecular similarity

Josep M. Luis, Miquel Duran, Bernard Kirtman
Field-induced coordinates for the determination ofdynamic vibrational nonlinear optical properties
The Journal of Chemical Physics, 2001, 115, 4473-4483
DOI: 10.1063/1.1390525
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Xavier Gironés, Ana Gallegos, Ramon Carbó-Dorca
Advances in Quantum Chemistry
Adv Quantum Chem, 2000, 38, 1-63
DOI: 10.1016/S0065-3276(00)38002-9
Keywords: Molecular similarity

Maricel Torrent, Miquel Solà, Gernot Frenking
Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance
Chem. Rev., 2000, 100, 439-494
DOI: 10.1021/cr980452i

Marta Forés, Miquel Duran, Miquel Solà
Substituent effects on the intramolecular proton transfer in the ground and lowest-lying singlet excited states of salicylaldimine
Chemical Physics, 2000, 260, 53-64
DOI: 10.1016/S0301-0104(00)00270-6

NextPrevious

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152


  

Author search:
You can use AND or OR (case sensitive), but not mixed.
Example: (author1 AND author2 AND authorN) or (author1 OR author2 OR authorN).

Search on publication title:

DOI:

Keyword:

Newer than (year included):

Older than (year included):