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Results: 1331

Natalie Gorczak, Marcel Swart, Ferdinand C. Grozema
Energetics of charges in organic semiconductors and at organic donor–acceptor interfaces
J. Mater. Chem. C, 2014, 2, 3467-3475
DOI: 10.1039/c3tc32475c

Ramon Carbó-Dorca
Multimolecular polyhedra and QSPR
J. Math. Chem., 2014, 52, 1848-1856
DOI: 10.1007/s10910-014-0351-z

Ramon Carbó-Dorca, Emili Besalú
A postulate involving quantum mechanical momentum in position space, density function expression of the kinetic energy and Heisenberg’s uncertainty relation
J. Math. Chem., 2014, 52, 1949-1967
DOI: 10.1007/s10910-014-0358-5

Óscar Torres, Anna Roglans, Anna Pla-Quintana, Josep M. Luis, Miquel Solà
Computational insight into Wilkinson’s complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation
J. Organomet. Chem., 2014, 768, 15-22
DOI: 10.1016/j.jorganchem.2014.06.014

Laia Guillaumes, Pedro Salvador, Sílvia Simon
A Fuzzy-Atom Analysis of Electron Delocalization on Hydrogen Bonds
J. Phys. Chem. A, 2014, 118, 1142-1149
DOI: 10.1021/jp4119869

Laia Guillaumes, Sílvia Simon
Dealing withQuasi -Ring Formation by Two Hydrogen Bonds. Cooperativity Analysis with Delocalization Indices
J. Phys. Chem. A, 2014, 118, 9727-9733
DOI: 10.1021/jp507133n

Alexander A. Voityuk
Estimation of Electronic Coupling for Singlet Excitation Energy Transfer
J. Phys. Chem. C, 2014, 118, 1478-1483
DOI: 10.1021/jp410802d

Yevhen Horbatenko, Juan Pedro Pérez, Pedro Hernández, Marcel Swart, Miquel Solà
Reaction Mechanisms for the Formation of Mono- And Dipropylene Glycol from the Propylene Oxide Hydrolysis over ZSM-5 Zeolite
J. Phys. Chem. C, 2014, 118, 21952-21962
DOI: 10.1021/jp504432a

Kawther Adaila, Milica Milenković, Alessia Bacchi, Giulia Cantoni, Marcel Swart, Maja Gruden-Pavlović, Marina Milenković, Božidar Čobeljić, Tamara Todorović, Katarina Anđelković
Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard’s T reagent
Journal of Coordination Chemistry, 2014, 67, 3633-3648
DOI: 10.1080/00958972.2014.972389

Henrik Junge, Zoel Codolà, Anja Kammer, Nils Rockstroh, Michael Karnahl, Shu-Ping Luo, Marga-Martina Pohl, Jörg Radnik, Suresh Gatla, Sebastian Wohlrab, Julio Lloret, Miquel Costas, Matthias Beller
Copper-based water reduction catalysts for efficient light-driven hydrogen generation
Journal of Molecular Catalysis A: Chemical, 2014, 395, 449-456
DOI: 10.1016/j.molcata.2014.09.005