Aggregation of photosensitizers: the role of dispersion and solvation on dimer formation energetics Fernanda BettaninTancredo Augusto de Carvalho FontinellesPaula Homem-de-Mello Regular Article 20 November 2015 Article: 152
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Negative solvatochromism of push–pull biphenyl compounds: a theoretical study Suci MengStefano CapraseccaBenedetta Mennucci Regular Article 20 November 2015 Article: 150
The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in \(\hbox {N}@\hbox {C}_{60}^{-1,3}\) L. Udvardi Regular Article 17 November 2015 Article: 149
Local random phase approximation with projected oscillator orbitals Bastien MussardJános G. Ángyán Regular Article 14 November 2015 Article: 148
Helical molecular redox actuators with pancake bonds? Pierre BeaujeanMiklos Kertesz Regular Article 12 November 2015 Article: 147
Photoactivatable platinum(II) compounds: in search of novel anticancer drugs José P. Cerón-CarrascoDenis Jacquemin Regular Article 12 November 2015 Article: 146
Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes Vincenzo BaroneMalgorzata BiczyskoAndrea Pasti Regular Article 11 November 2015 Article: 145
Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes Fanny VazartCamille Latouche Regular Article 09 November 2015 Article: 144
A second-order multi-reference quasiparticle-based perturbation theory Zoltán RolikMihály Kállay Regular Article 07 November 2015 Article: 143
Theoretical study on excited-state proton transfer via hydrogen-bonded ethanol (EtOH) wire for 7AI in the gas phase Hua Fang Regular Article 05 November 2015 Article: 142
Quantum dynamics of a plasmonic metamolecule with a time-dependent driving Daniel A. UkenAlessandro Sergi Regular Article 03 November 2015 Article: 141
Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 − (M = Si, Ge, Sn, Pb) as halogen bond acceptors Na ChengYongjun LiuChangqiao Zhang Regular Article 31 October 2015 Article: 140
