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Results: 1164

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

Gabriel Merino, Miquel Solà
Celebrating the 150th anniversary of the Kekulé benzene structure
Phys. Chem. Chem. Phys., 2016, 18, 11587-11588
DOI: 10.1039/c6cp90088g

Ouissam El Bakouri, Miquel Duran, Jordi Poater, Ferran Feixas, Miquel Solà
Octahedral aromaticity in2S+1 A1g X6 q clusters (X = Li–C and Be–Si, S = 0–3, and q = −2 to +4)
Phys. Chem. Chem. Phys., 2016, 18, 11700-11706
DOI: 10.1039/c5cp07011b

David Zanuy, Jordi Poater, Miquel Solà, IanW. Hamley, Carlos Alemán
Fmoc–RGDS based fibrils: atomistic details of their hierarchical assembly
Phys. Chem. Chem. Phys., 2016, 18, 1265-1278
DOI: 10.1039/c5cp04269k

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

Ouissam El Bakouri, Miquel Solà, Jordi Poater
Planar vs. three-dimensional X6 2− , X2 Y4 2− , and X3 Y3 2− (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the tu
Phys. Chem. Chem. Phys., 2016, 18, 21102-21110
DOI: 10.1039/c6cp01109h

Robert Zaleśny, Marc Garcia-Borràs, Robert W. Góra, Miroslav Medved, 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

Eloy Ramos-Cordoba, Pedro Salvador, Eduard Matito
Separation of dynamic and nondynamic correlation
Phys. Chem. Chem. Phys., 2016, 18, 24015-24023
DOI: 10.1039/C6CP03072F
Keywords: Ab initio theory, Chemical bonding, Electron delocalization, Method development

Huijing Li, Annapaola Migani, Lluís Blancafort, Quansong Li, Zesheng Li
Early events in the photochemistry of 5-diazo Meldrum’s acid: formation of a product manifold in C–N bound and pre-dissociated intersection seam regions
Phys. Chem. Chem. Phys., 2016, 18, 30785-30793
DOI: 10.1039/c6cp06290c

Daniel Cassú, Ouissam El Bakouri, Miquel Solà, Anna Pla-Quintana i 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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