Publications

Fast filter by year:

More filters

Results: 1331

Martha C. Daza, J. A. Dobado, José Molina Molina, Pedro Salvador, Miquel Duran, José Luis Villaveces
Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F[sup −], Cl[sup −], Br[sup −], Li[sup +], Na[sup +]) complexes
J. Chem. Phys., 1999, 110, 11806
DOI: 10.1063/1.479166

Pedro Salvador, Miquel Duran
The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF[sub 3]⋯NH[sub 3] and C[sub 2]H[sub 4]⋯SO[sub 2] dimers
J. Chem. Phys., 1999, 111, 4460
DOI: 10.1063/1.479209

Robert Ponec, Lluís Amat, Ramon Carbó-dorca
Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach
J. Comput. AID Mol. Des., 1999, 13, 259-270
DOI: 10.1023/A:1008059505361
Keywords: Molecular similarity

David Robert, Xavier Gironés, Ramon Carbó-Dorca
Facet diagrams for quantum similarity data
J. Comput. AID Mol. Des., 1999, 13, 597-610
DOI: 10.1023/A:1008039618288
Keywords: Molecular similarity

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: I
J. Comput. Chem., 1999, 20, 1112-1129
3.0.CO;2-3″>DOI: 10.1002/(SICI)1096-987X(199908)20:11<1130::AID-JCC3>3.0.CO;2-3
Keywords: Ab initio theory, Computational chemistry, Reaction mechanisms

Lluís Amat, Ramon Carbó-Dorca
Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis‐diamminedichloroplatinum(II) complex as an application example
J. Comput. Chem., 1999, 20, 911-920
DOI: 10.1002/(SICI)1096-987X(19990715)20:9<911::AID-JCC2>3.0.CO;2-O
Keywords: Molecular similarity

Lluís Amat, Ramon Carbó-Dorca, Robert Ponec
Simple Linear QSAR Models Based on Quantum Similarity Measures
J. Med. Chem., 1999, 42, 5169-5180
DOI: 10.1021/jm9910728
Keywords: Molecular similarity

Sílvia Simon, Miquel Duran, J.J. Dannenberg
Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels
J. Phys. Chem. A, 1999, 103, 1640-1643
DOI: 10.1021/jp9842188
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory

M. Forés, Miquel Duran, Miquel Solà, L. Adamowicz
Excited-State Intramolecular Proton Transfer and Rotamerism of 2-(2-hydroxyvinyl)benzimidazole and 2-(2-hydroxyphenyl)imidazole
J. Phys. Chem. A, 1999, 103, 4413-4420
DOI: 10.1021/jp9844765

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):