Results: 1524
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
Emili Besalú, Ramon Carbó-Dorca, J. Karwowski
Generalized one-electron spin functions and self-similarity measures
[], 2001, 29, 41-45
DOI: 10.1023/A:1011023001269
Emili Besalú, Ana Gallegos, Ramon Carbó-Dorca
Topological Quantum Similarity Indices and Their Use in QSAR: Application to Several Families of Antimalarial Compounds
Commun. Match. Comp. Chem., 2001, 44, 41-64
DOI: ISSN 340-6253
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, Emili Besalú, Ramon 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
Pedro Salvador, Miquel Duran, István Mayer
One- and two-center energy components in the atoms in molecules theory
J. Chem. Phys., 2001, 115, 1153
DOI: 10.1063/1.1381407