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Results: 1856

Nick Sablon, Frank De Proft, Miquel Solà, Paul Geerlings
The linear response kernel of conceptual DFT as a measure of aromaticity
Phys. Chem. Chem. Phys., 2012, 14, 3960-3967
DOI: 10.1039/c2cp23372j

Quansong Li, Annapaola Migani, Lluís Blancafort
Irreversible phototautomerization of o-phthalaldehyde through electronic relocation
Phys. Chem. Chem. Phys., 2012, 14, 6561-6568
DOI: 10.1039/c2cp40359e

Alex Domingo, Antonio Rodríguez-Fortea, Marcel Swart, Coen de Graaf, Ria Broer
Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field
Phys. Rev. B, 2012, 85, 155143
DOI: 10.1103/PhysRevB.85.155143

Alexander A. Voityuk
Drug Design Strategies : Computational Techniques and Applications (Chapter 5)
RSC Drug Discovery, 2012, , 107-119
DOI: 10.1039/9781849733403-00107

Khatcharin Siriwong, Alexander A. Voityuk
Electron transfer in DNA
WIREs. Comput. Mol. Sci., 2012, 2, 780-794
DOI: 10.1002/wcms.1102

Carles Curutchet, Alexander A. Voityuk
Triplet-Triplet Energy Transfer in DNA: A Process that Occurs on the Nanosecond Timescale
Angew. Chem. Int. Ed., 2011, 50, 1820-1822
DOI: 10.1002/anie.201004732

Anna D. Cirac, Gemma Moiset, Jacek T. Mika, Armagan Koçer, Pedro Salvador, Bert Poolman, Siewert J. Marrink, Durba Sengupta
The Molecular Basis for Antimicrobial Activity of Pore-Forming Cyclic Peptides
Biophysical Journal, 2011, 100, 2422-2431
DOI: 10.1016/j.bpj.2011.03.057

Anna Dachs, Anna Pla-Quintana, Teodor Parella, Miquel Solà, Anna Roglans
Intramolecular [2+2+2] Cycloaddition Reactions of Yne-ene-yne and Yne-yne-ene Enediynes Catalysed by RhI: Experimental and Theoretical Mechanistic Studies
Chem-Eur J., 2011, 17, 14493-14507
DOI: 10.1002/chem.201102210

Anna Company, Irene Prat, Jonathan R. Frisch, Ruben Mas-Ballesté, Mireia Güell, Gergely Juhász, Xavi Ribas, Eckard Münck, Josep M. Luis, Lawrence Que, Miquel Costas
Modeling the cis-Oxo-Labile Binding Site Motif of Non-Heme Iron Oxygenases: Water Exchange and Oxidation Reactivity of a Non-Heme Iron(IV)-Oxo Compound Bearing a Tripodal Tetradentate Ligand
Chem-Eur J., 2011, 17, 1622-1634
DOI: 10.1002/chem.201002297

Jordi Poater, Miquel Solà
Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + ) rule
Chem. Commun., 2011, 47, 11647-11649
DOI: 10.1039/c1cc14958j