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Results: 1856

Stefano Caprasecca, Carles Curutchet, Benedetta Mennucci
Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad
Photochem. Photobiol. Sci., 2011, 10, 1602-1609
DOI: 10.1039/c1pp05141e

Marcel Swart, Mireia Güell, Miquel Solà
A multi-scale approach to spin crossover in Fe(ii) compounds
Phys. Chem. Chem. Phys., 2011, 13, 10449-10456
DOI: 10.1039/c1cp20646j
OpenAccess: –
Keywords: Spin states

Benedetta Mennucci, Carles Curutchet
The role of the environment in electronic energy transfer: a molecular modeling perspective
Phys. Chem. Chem. Phys., 2011, 13, 11538-11550
DOI: 10.1039/c1cp20601j

Verónica Leyva, Inés Corral, Ferran Feixas, Annapaola Migani, Lluís Blancafort, Jesús González-Vázquez, Leticia González
A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde
Phys. Chem. Chem. Phys., 2011, 13, 14685-14693
DOI: 10.1039/c1cp20620f

Alexander A. Voityuk, Khatcharin Siriwong, Yuri A. Berlin
Effects of various halogen anions and cations of alkali metals on energetics of excess charge recombination in stilbene donor–acceptor capped DNA hairpins
Phys. Chem. Chem. Phys., 2011, 13, 16028-16032
DOI: 10.1039/c1cp21056d

Pedro Salvador, I-Hsien (Midas) Tsai, J. J. Dannenberg
J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
Phys. Chem. Chem. Phys., 2011, 13, 17484-17493
DOI: 10.1039/c1cp20520j

Jordi Poater, Ferran Feixas, F. Matthias Bickelhaupt, Miquel Solà
All-metal aromatic clusters M42 (M = B, Al, and Ga). Are -electrons distortive or not?
Phys. Chem. Chem. Phys., 2011, 13, 20673-20681
DOI: 10.1039/c1cp22759a

Ferran Feixas, Jelle Vandenbussche, Patrick Bultinck, Eduard Matito, Miquel Solà
Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
Phys. Chem. Chem. Phys., 2011, 13, 20690-20703
DOI: 10.1039/c1cp22239b

Sílvia Osuna, Marcel Swart, Miquel Solà
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
Phys. Chem. Chem. Phys., 2011, 13, 3585-3603
DOI: 10.1039/c0cp01594f

Patrick Bultinck, Dorien Clarisse, Paul W. Ayers, Ramon Carbo-Dorca
The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character
Phys. Chem. Chem. Phys., 2011, 13, 6110-
DOI: 10.1039/C0CP02268C
OpenAccess: –
Keywords: Molecular similarity