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Results: 1752

Xavier Fradera, Miquel Duran, Jordi Mestres
Atomic transferability within the exchange-correlation density
J. Comput. Chem., 2000, 21, 1361-1374
DOI: 10.1002/1096-987X(200012)21:16<1572::AID-JCC14>3.0.CO;2-8
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Marta Forés, Miquel Duran, Miquel Solà, Ludwik Adamowicz
Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison
J. Comput. Chem., 2000, 21, 257-269
DOI: 10.1002/(SICI)1096-987X(200003)21:4<257::AID-JCC2>3.0.CO;2-F

Ramon Carbó-Dorca
A discussion on an apparent MO theory paradox
J. Math. Chem., 2000, 27, 35
DOI: 10.1023/A:1019123020177
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca
Quantum QSAR and the eigensystems of stochastic quantum similarity matrices
J. Math. Chem., 2000, 27, 357-376
DOI: 10.1023/A:1018832008106
OpenAccess: –
Keywords: Molecular similarity

Albert Bach, Lluis Amat, Emili Besalú, Ramon Carbó-Dorca, Robert Ponec
Quantum chemistry, Sobolev spaces and SCF
J. Math. Chem., 2000, 28, 59-70
DOI: 10.1023/A:1018892326762
OpenAccess: –
Keywords: Molecular similarity

Xavier Fradera, Miquel Duran, Jordi Mestres
Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures:  Two-Electron Systems and Processes
J. Phys. Chem. A, 2000, 104, 8445-8454
DOI: 10.1021/jp001741p

Montserrat Cases, Miquel Duran, Miquel Solà
The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C 60
Journal of Molecular Modeling, 2000, 6, 205-212
DOI: 10.1007/s0089400060205

K. D. Sen, R. Carbo-Dorca
Inward matrix products, generalised density functions and Rayleigh–Schrödinger perturbation theory
Journal of Molecular Structure: THEOCHEM, 2000, 501-502, 173-176
DOI: 10.1016/S0166-1280(99)00426-1
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, L. Amat, Emili Besalú, X. Gironés, D. Robert
Quantum mechanical origin of QSAR: theory and applications
Journal of Molecular Structure: THEOCHEM, 2000, 504, 181-228
DOI: 10.1016/S0166-1280(00)00363-8