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Results: 1059

P. Salvador, S. Simon, M. Duran, J. J. Dannenberg
C-H···O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?
J. Chem. Phys., 2000, 113, 5666
DOI: 10.1063/1.1290010

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

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

R. Carbó-Dorca, L. Amat, E. 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

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

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

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

Josep Maria Anglada, Emili Besalí, Josep Maria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: I
J. Comput. Chem., 1999, 20, 1112-1129
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