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Results: 1158

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

P. Salvador, M. Duran, I. Mayer
One- and two-center energy components in the atoms in molecules theory
J. Chem. Phys., 2001, 115, 1153
DOI: 10.1063/1.1381407

Jordi Poater, Miquel Duran, Miquel Solà
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques
J. Comput. Chem., 2001, 22, 1666-1678
DOI: 10.1002/jcc.1122

Bíla Paizs, Pedro Salvador, Attila G. Csíszír, Miquel Duran, Síndor Suhai
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces
J. Comput. Chem., 2001, 22, 196-207
DOI: 10.1002/1096-987X(200103)22:4<387::AID-JCC1010>3.3.CO;2-I

Pedro Salvador, Bíla Paizs, Miquel Duran, Síndor Suhai
On the effect of the BSSE on intermolecular potential energy surfaces. Comparison ofa priori anda posteriori BSSE correction schemes
J. Comput. Chem., 2001, 22, 765-786
DOI: 10.1002/jcc.1042

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