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Results: 1729

Boris N. Plakhutin, Ramon Carbó-Dorca
Icosahedral symmetry structures with open-shell electronic configuration hN (N=1–9).
Physics Letters A, 2000, 267, 370-378
DOI: 10.1016/S0375-9601(00)00142-0
Keywords: Molecular similarity

Benonít Champagne, Josep M. Luis, Miquel Duran, Jose Luis Andrés, Bernard Kirtman
Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers
The Journal of Chemical Physics, 2000, 112, 1011-1019
DOI: 10.1063/1.480651
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Xavier Fradera, Miquel Duran, Jordi Mestres
The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions
The Journal of Chemical Physics, 2000, 113, 2530-2543
DOI: 10.1063/1.1305920

K.D. Sen, Emili Besalú, Ramon Carbó-Dorca
A naive look on the Hohenberg–Kohn theorem
[], 1999, 25, 253-257
DOI: 10.1023/A:1019148903821

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Jaime Rubio
Another way to implement the Powell formula for updating Hessian matrices related to transition structures
[], 1999, 25, 85-92
DOI: 10.1023/A:1019168013391

Robert Ponec, Ramon Carbó-Dorca
Chemical bonds from the condition of minimal pair fluctuation: Correlated case
Int. J. Quantum Chem., 1999, 72, 85-91
DOI: 10.1002/(SICI)1097-461X(1999)72:2<85::AID-QUA1>3.0.CO;2-Y
Keywords: Molecular similarity

Maricel Torrent, Miquel Duran, Miquel Solà
Weighing Different Mechanistic Proposals for the Dtz Reaction: A Density Functional Study
J. Am. Chem. Soc., 1999, 121, 1309-1316
DOI: 10.1021/ja981162m

David Robert, Lluís Amat, Ramon Carbó-Dorca
Three-Dimensional Quantitative Structure−Activity Relationships from Tuned Molecular Quantum Similarity Measures:  Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family
J. Chem. Inf. Comput. Sci., 1999, 39, 333-344
DOI: 10.1021/ci980410v
Keywords: Molecular similarity

Martha C. Daza, J. A. Dobado, José Molina Molina, Pedro Salvador, Miquel Duran, José Luis Villaveces
Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F[sup −], Cl[sup −], Br[sup −], Li[sup +], Na[sup +]) complexes
J. Chem. Phys., 1999, 110, 11806
DOI: 10.1063/1.479166

Pedro Salvador, Miquel Duran
The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF[sub 3]⋯NH[sub 3] and C[sub 2]H[sub 4]⋯SO[sub 2] dimers
J. Chem. Phys., 1999, 111, 4460
DOI: 10.1063/1.479209