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Results: 1412

Alexander A. Voityuk
Conformational dependence of the electronic coupling for singlet excitation energy transfer in DNA. An INDO/S study
Phys. Chem. Chem. Phys., 2010, 12, 7403-7408
DOI: 10.1039/c003131c

Mireia Güell, Miquel Solà, Marcel Swart
Spin-state splittings of iron(II) complexes with trispyrazolyl ligands
Polyhedron, 2010, 29, 84-93
DOI: 10.1016/j.poly.2009.06.006

Miquel Solà, Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, Jordi Poater
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity
Symmetry, 2010, 2, 1156-1179
DOI: 10.3390/sym2021156

Sandra Brun, Magda Parera, Anna Pla-Quintana, Anna Roglans, Thierry León, Thierry Achard, Jordi Solà, Xavier Verdaguer, Antoni Riera
Chiral N-phosphino sulfinamide ligands in rhodium(I)-catalyzed [2+2+2] cycloaddition reactions
Tetrahedron, 2010, 66, 9032-9040
DOI: 10.1016/j.tet.2010.09.009

Robert Zaleśny, Ireneusz W. Bulik, Wojciech Bartkowiak, Josep M. Luis, Aggelos Avramopoulos, Manthos G. Papadopoulos, Przemysław Krawczyk
Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene
The Journal of Chemical Physics, 2010, 133, 244308-
DOI: 10.1063/1.3516209
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Ferran Feixas, Robert Ponec, Jiří Fiser, Jana Roithová, Detlef Schröder, Stephen D. Price
Bonding Analysis of the [C2O4]2+ Intermediate Formed in the Reaction of CO22+ with Neutral CO2
The Journal of Physical Chemistry A, 2010, 114, 6681-6688
DOI: 10.1021/jp1020559

C. Fonseca Guerra, T. van der Wijst, Jordi Poater, Marcel Swart, F. Matthias Bickelhaupt
Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in -stacking and hydrogen-bonding behavior
Theor Chem Acc, 2010, 125, 245-252
DOI: 10.1007/s00214-009-0634-9

Ferran Feixas, Eduard Matito, Miquel Duran, Jordi Poater, Miquel Solà
Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character
Theor Chem Acc, 2010, 128, 419-431
DOI: 10.1007/s00214-010-0805-8

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
A new DFT functional based on spin-states and SN2 barriers
, 2009, 1504, 703-706
DOI: 10.1063/1.4771792

Isaac Garcia-Bosch, Xavi Ribas, Miquel Costas
A Broad Substrate-Scope Method for Fast, Efficient and Selective Hydrogen Peroxide-Epoxidation
Adv. Synth. Catal., 2009, 351, 348-352
DOI: 10.1002/adsc.200800650

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