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Alexander A. Voityuk
Electronic coupling for charge transfer in donor–bridge–acceptor systems. Performance of the two-state FCD model
Phys. Chem. Chem. Phys., 2012, 14, 13789-13793
DOI: 10.1039/c2cp40579b

Yan-Bo Wu, Yan Duan, Gang Lu, Hai-Gang Lu, Pin Yang, Paulvon Ragué Schleyer, Gabriel Merino, Rafael Islas, Zhi-Xiang Wang
D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes
Phys. Chem. Chem. Phys., 2012, 14, 14760-
DOI: 10.1039/c2cp41822c

Rafael Islas, Jordi Poater, Eduard Matito, Miquel Solà
Molecular structures of M2N22 (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
Phys. Chem. Chem. Phys., 2012, 14, 14850-14859
DOI: 10.1039/c2cp42210g

Abril C. Castro, Mikael P. Johansson, Gabriel Merino, Marcel Swart
Chemical bonding in supermolecular flowers
Phys. Chem. Chem. Phys., 2012, 14, 14905-14910
DOI: 10.1039/c2cp42045g

Eloy Ramos-Cordoba, Eduard Matito, Pedro Salvador, István Mayer
Local spins: improved Hilbert-space analysis
Phys. Chem. Chem. Phys., 2012, 14, 15291-15298
DOI: 10.1039/c2cp42513k

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

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