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Results: 1053

Xavier Fradera, Jordi Poater, Sílvia Simon, Miquel Duran, Miquel Solà
Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2002, 108, 214-224
DOI: 10.1007/s00214-002-0375-5

Jordi Poater, Miquel Solà, Miquel Duran, Xavier Fradera
The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2002, 107, 362-371
DOI: 10.1007/s00214-002-0356-8

Emili Besalú
Fast Computation of Cross-Validated Properties in Full Linear Leave-Many-Out Procedures
[], 2001, 29, 191-204
DOI: 10.1023/A:1010924406885

Emili Besalú, Leonel Vera
On the optimal selection of principal components in QSPR studies
[], 2001, 29, 21-34
DOI: 10.1023/A:1011018900360

Ramon Carbó-Dorca, Emili Besalú
Extended Sobolev and Hilbert spaces and approximate stationary solutions for electronic systems within the non-linear Schrödinger equation.
[], 2001, 29, 3-20
DOI: 10.1023/A:1011085616290

E. Besalú, R. Carbó-Dorca, J. Karwowski
Generalized one-electron spin functions and self-similarity measures
[], 2001, 29, 41-45
DOI: 10.1023/A:1011023001269

Zexing Cao, Miquel Solà, Hui Xian, Miquel Duran, Qianer Zhang
Density functional theory study of the structures and stabilities of CuO and CuO3
Int. J. Quant. Chem., 2001, 81, 162-168
DOI: 10.1002/1097-461X(2001)81:2<162::AID-QUA8>3.0.CO;2-A

Luigi Cavallo, Miquel Solà
A Theoretical Study of Steric and Electronic Effects in the Rhodium-Catalyzed Carbonylation Reactions
J. Am. Chem. Soc., 2001, 123, 12294-12302
DOI: 10.1021/ja016468z

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations
J. Am. Chem. Soc., 2001, 123, 7951-7952
DOI: 10.1021/ja015737i

L. Amat, E. Besalu, R. Carbo-Dorca, R. Ponec
Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures
J. Chem. Inf. Model., 2001, 41, 978-991
DOI: 10.1021/ci000160u

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