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Results: 502

Alexander A. Voityuk
Thermochemistry of Pt−Fullerene Complexes: Semiempirical Study
J. Phys. Chem. A, 2009, 113, 11801-11808
DOI: 10.1021/jp902926s

Samat Tussupbayev, Georgii I. Nikonov, Sergei F. Vyboishchikov
Dynamics of Si−H−Si Bridges in Agostically Stabilized Silylium Ions
J. Phys. Chem. A, 2009, 113, 1199-1209
DOI: 10.1021/jp807603t

Mireia Güell, Josep M. Luis, Luís Rodríguez-Santiago, Mariona Sodupe, Miquel Solà
Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO
J. Phys. Chem. A, 2009, 113, 1308-1317
DOI: 10.1021/jp8031379

Alexander A. Voityuk
Can Charge Transfer in DNA Significantly Be Modulated by Varying the π Stack Conformation?
J. Phys. Chem. B, 2009, 113, 14365-14368
DOI: 10.1021/jp908603w

Samat Tussupbayev, Sergei F. Vyboishchikov
Computational Study of C−C Coupling on Diruthenium Bis(μ-vinyl) Ethylene π-Complex
Organometallics, 2009, 28, 3029-3039
DOI: 10.1021/om900196e

Alexander A. Voityuk
Stabilization of radical anion states of nucleobases in DNA
Phys. Chem. Chem. Phys., 2009, 11, 10608-10613
DOI: 10.1039/b910690a

Miquel Torrent-Sucarrat, J.M. Anglada, Josep M. Luis
Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes
Phys. Chem. Chem. Phys., 2009, 11, 6377-
DOI: 10.1039/b904736k
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Spectroscopy

Josep M. Luis, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman
Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3
The Journal of Chemical Physics, 2009, 131, 034116-
DOI: 10.1063/1.3171615
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Lluís Blancafort, Miquel Duran, Jordi Poater, Pedro Salvador, Sílvia Simon, Miquel Solà, Alexander A. Voityuk
Excess charge delocalization in organic and biological molecules: some theoretical notions
Theor Chem Acc, 2009, 123, 29-40
DOI: 10.1007/s00214-009-0538-8

Eduard Matito, Juan Manuel Barroso, Emili Besalú, Ove Christiansen, Josep M. Luis
The vibrational auto-adjusting perturbation theory
Theor Chem Acc, 2009, 123, 41-49
DOI: 10.1007/s00214-009-0535-y

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