Publications

Fast filter by year:

More filters

Results: 1331

Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés
Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation
Chemical Physics, 1997, 217, 29-42
DOI: 10.1016/S0301-0104(97)00031-1
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Zexing Cao, Miquel Duran, Miquel Solà
Low-lying electronic states and molecular structure of FeO2 and FeO2
Chemical Physics Letters, 1997, 274, 411-421
DOI: 10.1016/S0009-2614(97)00686-6

Pedro Martin-Zarza, Pedro Gili, Catalina Ruiz-Perez, Fernando V. Rodriguez-Romero, German Lotter, Juan M. Arrieta, Maricel Torrent, Jordi Mestres, Miquel Solà, Miquel Duran
Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate
Inorganica Chimica Acta, 1997, 258, 53-63
DOI: 10.1016/S0020-1693(96)05512-0

M. Torrent, P. Gili, Miquel Duran, Miquel Solà
Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory
Int. J. Quant. Chem., 1997, 61, 405-414
DOI: 10.1002/(SICI)1096-987X(199712)18:16<2023::AID-JCC7>3.0.CO;2-N
Keywords: Molecular similarity

Pere Constans, Lluís Amat, Ramon Carbó-Dorca
Toward a global maximization of the molecular similarity function: Superposition of two molecules
J. Comput. Chem., 1997, 18, 826-846
DOI: 10.1002/(SICI)1096-987X(19970430)18:6<826::AID-JCC8>3.0.CO;2-U
Keywords: Molecular similarity

Ramon Carbó-Dorca
Fuzzy sets and Boolean tagged sets
J. Math. Chem., 1997, 22, 143-147
DOI: 10.1023/A:1019123914357
Keywords: Molecular similarity

Emili Besalú, Ramon Carbó-Dorca
Rayleigh–Schrödinger perturbation theory: Practical implementation of matrix and vector formalisms and description of an heuristic sufficiency convergence criterion
J. Math. Chem., 1997, 22, 85-95
DOI: 10.1023/A:1019107410723
Keywords: Molecular similarity

J.J. Dannenberg, Sílvia Simon, Miquel Duran
Electrostatic Interactions Based upon Floating Basis ab Initio Calculations. The Water Pentamer
J. Phys. Chem. A, 1997, 101, 1549-1554
DOI: 10.1021/jp962434f
Keywords: Ab initio theory, Chemical bonding

Maricel Torrent, Liqun Deng, Miquel Duran, Miquel Solà, Tom Ziegler
Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins
Organometallics, 1997, 16, 13-19
DOI: 10.1021/om960783q

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):