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Results: 1729

Anna Dachs, Sílvia Osuna, Anna Roglans, Miquel Solà
Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinsons Catalyst, RhCl(PPh
Organometallics, 2010, 29, 562-569
DOI: 10.1021/om900836b

Lidia Feliu, Glòria Oliveras, Anna D. Cirac, Emili Besalú, Cristina Rosés, Ramon Colomer, Eduard Bardají, Marta Planas, Teresa Puig
Antimicrobial cyclic decapeptides with anticancer activity
Peptides, 2010, 31, 2017-2026
DOI: 10.1016/j.peptides.2010.07.027

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
Keywords: Spin states

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

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