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Miquel Duran
Miquel Duran
Institute of Computational Chemistry and Department of Chemistry, University of Girona (UdG)
Zweryfikowany adres z udg.edu - Strona główna
Tytuł
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Cytowane przez
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How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers?
S Simon, M Duran, JJ Dannenberg
The Journal of chemical physics 105 (24), 11024-11031, 1996
20081996
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches
J Poater, M Duran, M Sola, B Silvi
Chemical reviews 105 (10), 3911-3947, 2005
6782005
The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons
J Poater, X Fradera, M Duran, M Solà
Chemistry–A European Journal 9 (2), 400-406, 2003
4502003
The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
E Matito, M Duran, M Sola
The Journal of chemical physics 122 (1), 014109, 2005
435*2005
Electron sharing indexes at the correlated level. Application to aromaticity calculations
E Matito, M Solà, P Salvador, M Duran
Faraday discussions 135, 325-345, 2007
2162007
Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory
X Fradera, J Poater, S Simon, M Duran, M Solà
Theoretical Chemistry Accounts 108 (4), 214-224, 2002
2032002
The calculation of electron localization and delocalization indices at the Hartree–Fock, density functional and post-Hartree–Fock levels of theory
J Poater, M Sola, M Duran, X Fradera
Theoretical Chemistry Accounts 107 (6), 362-371, 2002
1972002
Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
M Torrent-Sucarrat, M Sola, M Duran, JM Luis, B Kirtman
The Journal of chemical physics 120 (14), 6346-6355, 2004
1732004
Effect of basis set superposition error on the water dimer surface calculated at Hartree− Fock, Møller− Plesset, and density functional theory levels
S Simon, M Duran, JJ Dannenberg
The Journal of Physical Chemistry A 103 (11), 1640-1643, 1999
1631999
Density functional study of the [2+ 2]-and [2+ 3]-cycloaddition mechanisms for the osmium-catalyzed dihydroxylation of olefins
M Torrent, L Deng, M Duran, M Sola, T Ziegler
Organometallics 16 (1), 13-19, 1997
1581997
Analysis of solvent effects on the Menshutkin reaction
M Sola, A Lledos, M Duran, J Bertran, JLM Abboud
Journal of the American Chemical Society 113 (8), 2873-2879, 1991
1551991
An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes
J Poater, X Fradera, M Duran, M Sola
Chemistry–A European Journal 9 (5), 1113-1122, 2003
1542003
Electron localization function at the correlated level
E Matito, B Silvi, M Duran, M Sola
The Journal of chemical physics 125 (2), 024301, 2006
1392006
Comparison of the AIM delocalization index and the mayer and fuzzy atom bond orders
E Matito, J Poater, M Solà, M Duran, P Salvador
The Journal of Physical Chemistry A 109 (43), 9904-9910, 2005
1362005
Electron localization function at the correlated level: a natural orbital formulation
F Feixas, E Matito, M Duran, M Solà, B Silvi
Journal of Chemical Theory and Computation 6 (9), 2736-2742, 2010
1222010
Mechanism of the Addition Reaction of Alkyl Azides to [60]Fullerene and the Subsequent N2 Extrusion to Form Monoimino-[60]fullerenes
M Cases, M Duran, J Mestres, N Martín, M Solà
The Journal of Organic Chemistry 66 (2), 433-442, 2001
1222001
On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations
M Torrent-Sucarrat, JM Luis, M Duran, M Solà
Journal of the American Chemical Society 123 (32), 7951-7952, 2001
1102001
Fine‐Tuning the Electronic Properties of Highly Stable Organometallic CuIII Complexes Containing Monoanionic Macrocyclic Ligands
R Xifra, X Ribas, A Llobet, A Poater, M Duran, M Solà, TDP Stack, ...
Chemistry–A European Journal 11 (17), 5146-5156, 2005
1072005
On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes
P Salvador, B Paizs, M Duran, S Suhai
Journal of Computational Chemistry 22 (7), 765-786, 2001
1062001
Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1−9)
A Poater, M Duran, P Jaque, A Toro-Labbe, M Sola
The Journal of Physical Chemistry B 110 (13), 6526-6536, 2006
1032006
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