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Results: 1453

István Mayer, Eduard Matito
Calculation of local spins for correlated wave functions
Phys. Chem. Chem. Phys., 2010, 12, 11308-11314
DOI: 10.1039/c004427j

David Asturiol, Benjamin Lasorne, Graham A. Worth, Michael A. Robb, Lluís Blancafort
Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations
Phys. Chem. Chem. Phys., 2010, 12, 4949-4958
DOI: 10.1039/c001556c

Eduard Matito, Jerzy Cioslowski, Sergei F. Vyboishchikov
Properties of harmonium atoms from FCI calculations: Calibration and benchmarks for the ground state of the two-electron species
Phys. Chem. Chem. Phys., 2010, 12, 6712-6716
DOI: 10.1039/b926389f

Ferran Feixas, Eduard Matito, Miquel Solà, Jordi Poater
Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel’s 4n + 2 rule
Phys. Chem. Chem. Phys., 2010, 12, 7126-
DOI: 10.1039/B924972A
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

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

Andrea Correa, Albert Poater, Francesco Ragone, Luigi Cavallo
Book title: Green Metathesis Chemistry. NATO Science for Peace and Security Series A: Chemistry and Biology. Chapter title: A Comparison of the Performance of the Semiempirical PM6 Method Versus DFT Methods in Ru-Catalyzed Olefin Metathesis
Spriger, 2010, [], 281-292
DOI: 10.1007/978-90-481-3433-5_17

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

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