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David Lauvergnat, Josep M. Luis, Bernard Kirtman, Heribert Reis, André Nauts
Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO
J. Chem. Phys., 2016, 144, 084116
DOI: 10.1063/1.4942172

Sergei F. Vyboishchikov
Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms
J. Comp. Chem., 2016, 37, 2677-2686
DOI: 10.1002/jcc.24493

JuanPablo Martínez, Miquel Solà, Alexander A. Voityuk
Theoretical estimation of the rate of photoinduced charge transfer reactions in triphenylamine C60 donor-acceptor conjugate
J. Comput. Chem., 2016, 37, 1396-1405
DOI: 10.1002/jcc.24355

Alexander A. Voityuk, Miquel Solà
Photoinduced Charge Separation in the Carbon Nano-Onion C60 @C240
J. Phys. Chem. A, 2016, 120, 5798-5804
DOI: 10.1021/acs.jpca.6b04127

Albert Poater
Moving from Classical Ru-NHC to Neutral or Charged Rh-NHC Based Catalysts in Olefin Metathesis
Molecules, 2016, 21, 177- 187
DOI: 10.3390/molecules21020177

Sai Vikrama Chaitanya Vummaleti, Giovanni Talarico, Steven P. Nolan, Luigi Cavallo, Albert Poater
How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
Org. Chem. Front., 2016, 3, 19-23
DOI: 10.1039/c5qo00281h

Laura Falivene, Raffaele Credendino, Albert Poater, Andrea Petta, Luigi Serra, Romina Oliva, Vittorio Scarano, Luigi Cavallo
SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
Organometallics, 2016, 35, 2286-2293
DOI: 10.1021/acs.organomet.6b00371

Mohit Chawla, Albert Poater, Romina Oliva, Luigi Cavallo
Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo[4,3-d]pyrimidine heterocycle core
Phys. Chem. Chem. Phys., 2016, 18, 18045-18053
DOI: 10.1039/C6CP03268K

Robert Zaleśny, Marc Garcia-Borràs, Robert W. Góra, Miroslav Medveď, Josep M. Luis
On the physical origins of interaction-induced vibrational (hyper)polarizabilities
Phys. Chem. Chem. Phys. , 2016, 18, 22467-22477
DOI: 10.1039/C6CP02500E

Daniel Cassú, Ouissam El Bakouri, Miquel Solà, Anna Pla-Quintana, Anna Roglans
New synthetic route to N-arylated pyridazinones from aryldiazonium salts
Revista de la Societat Catalana de Química, 2016, 15, 92-99
DOI: 10.2436/20.2003.01.80

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