Publications

Fast filter by year:

More filters

Results: 1331

Emili Besalú, Leonel Vera
Internal test set (ITS) method: A new cross-validation technique to assess the predictive capability of QSAR models. Application to a benchmark set of steroids
J. Chil. Chem. Soc., 2008, 53, 1576-1580
DOI: 10.4067/S0717-97072008000300005
Keywords: Predictive Chemistry

Miquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà, Paul Geerlings
The hardness kernel as the basis for global and local reactivity indices
J. Comput. Chem., 2008, 29, 1064-1072
DOI: 10.1002/jcc.20866

Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
On the performance of some aromaticity indices: A critical assessment using a test set
J. Comput. Chem., 2008, 29, 1543-1554
DOI: 10.1002/jcc.20914

Marcel Swart, F. Matthias Bickelhaupt
QUILD: QUantum-regions interconnected by local descriptions
J. Comput. Chem., 2008, 29, 724-734
DOI: 10.1002/jcc.20834

J. Oscar C. Jiménez-Halla, Juvencio Robles, Miquel Solà
Coordination and Haptotropic Migration of Cr(CO)3 in Polycyclic Aromatic Hydrocarbons: The Effect of the Size and the Curvature of the Substrate
J. Phys. Chem. A, 2008, 112, 1202-1213
DOI: 10.1021/jp077553h

Ferran Feixas, Eduard Matito, Miquel Solà, Jordi Poater
Analysis of Hückels [4n + 2] Rule through Electronic Delocalization Measures
J. Phys. Chem. A, 2008, 112, 13231-13238
DOI: 10.1021/jp803745f

Verónica Leyva, Inés Corral, Thomas Schmierer, Björn Heinz, Ferran Feixas, Annapaola Migani, Lluís Blancafort, Peter Gilch, Leticia González
Electronic States ofo -Nitrobenzaldehyde: A Combined Experimental and Theoretical Study
J. Phys. Chem. A, 2008, 112, 5046-5053
DOI: 10.1021/jp711949j

Mireia Güell, Josep M. Luis, Miquel Solà, Marcel Swart
Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
J. Phys. Chem. A, 2008, 112, 6384-6391
DOI: 10.1021/jp803441m
Keywords: Spin states

J. Oscar C. Jiménez-Halla, Juvencio Robles, Miquel Solà
Coordination and Haptotropic Migration of Cr(CO)
J. Phys. Chem. A, 2008, 112, 7310-7310
DOI: 10.1021/jp805507t

Martín Félix, Alexander A. Voityuk
Parameters For Excess Electron Transfer in DNA. Estimation Using Unoccupied Kohn−Sham Orbitals and TD DFT
J. Phys. Chem. A, 2008, 112, 9043-9049
DOI: 10.1021/jp803636x

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


  

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):