Publications

Fast filter by year:

More filters

Results: 1059

Pedro Salvador, Joseph E. Curtis, Douglas J. Tobias, Pavel Jungwirth
Polarizability of the nitrate anion and its solvation at the air/water interface
Phys. Chem. Chem. Phys., 2003, 5, 3752-3757
DOI: 10.1039/b304537d

Lluís Blancafort, Paolo Celani, Michael J. Bearpark, Michael A. Robb
A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2003, 110, 92-99
DOI: 10.1007/s00214-003-0459-x

Emili Besalú, Xavier Gironés, Lluís Amat, Ramon Carbó-Dorca
Molecular Quantum Similarity and the Fundamentals of QSAR
Acc. Chem. Res., 2002, 35, 289-295
DOI: 10.1021/ar010048x

Xavi Ribas, Deanne A. Jackson, Bruno Donnadieu, José Mahía, Teodor Parella, Raül Xifra, Britt Hedman, Keith O. Hodgson, Antoni Llobet, T. Daniel P. Stack
Aryl CbH Activation by CuII To Form an Organometallic Aryl–CuIII Species: A Novel Twist on Copper Disproportionation This research was supported by MICYT of Spain through project PBQ2000-0548 and with the grant SGR-3102-UG-01 as well as t
Angew. Chem. Int. Ed., 2002, 41, 2991-2994
DOI: 10.1002/1521-3773(20020816)41:16<2991::AID-ANIE2991>3.0.CO;2-6

Ramon Carbí-Dorca, Emili Besalí
Fundamental quantum QSAR (Q2SAR) equation: extensions, nonlinear terms, and generalizations within extended Hilbert-Sobolev spaces
Int. J. Quantum Chem., 2002, 88, 167-182
DOI: 10.1002/qua.10081

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
J. Chem. Phys., 2002, 117, 10561
DOI: 10.1063/1.1517990

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties
J. Chem. Phys., 2002, 116, 5363
DOI: 10.1063/1.1453953

Pedro Salvador, Miquel Duran, Xavier Fradera
A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components
J. Chem. Phys., 2002, 116, 6443
DOI: 10.1063/1.1463439

Xavier Fradera, Miquel Solà
Electron localization and delocalization in open-shell molecules
J. Comput. Chem., 2002, 23, 1347-1356
DOI: 10.1002/jcc.10141

M. Mas-Torrent, R. A. Rodríguez-Mias, M. Solà, M. A. Molins, M. Pons, J. Vidal-Gancedo, J. Veciana, C. Rovira
Isolation and Characterization of Four Isomers of a C60 Bisadduct with a TTF Derivative. Study of Their Radical Ions
J. Org. Chem., 2002, 67, 566-575
DOI: 10.1021/jo010748f

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


  

Author search (ex: matit, swart, …)

Search on publication title:

DOI:

Newer than (year included):

Older than (year included):