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Results: 1751

Ramon Carbó-Dorca
Coulomb repulsion, point-like nuclear charges, Dirac paradox, soft nuclear charge density and hypermultiplet nuclear repulsion
J. Math. Chem., 2015, 53, 590-603
DOI: 10.1007/s10910-014-0436-8
OpenAccess: –
Keywords: Molecular similarity

ChristopherJ. Lech, AnhTuân Phan, Maria-Elisabeth Michel-Beyerle, Alexander A. Voityuk
Influence of Base Stacking Geometry on the Nature of Excited States in G-Quadruplexes: A Time-Dependent DFT Study
J. Phys. Chem. B, 2015, 119, 3697-3705
DOI: 10.1021/jp512767j

Alexander A. Voityuk
Interaction of Dark Excited States. Comparison of Computational Approaches
J. Phys. Chem. B, 2015, 119, 7417-7421
DOI: 10.1021/jp511035p

Marina Corbella, Alexander A. Voityuk, Carles Curutchet
Single Amino Acid Mutation Controls Hole Transfer Dynamics in DNA-MethyltransferaseHha I Complexes
J. Phys. Chem. Lett.
, 2015, 6
, 3749-3753
DOI: 10.1021/acs.jpclett.5b01683

Yuqi Zhang, Ryan M. Young, Arun K. Thazhathveetil, Arunoday P.N. Singh, Chaoren Liu, Yuri A. Berlin, Ferdinand C. Grozema, Frederick D. Lewis, Mark A. Ratner, Nicolas Renaud, Khatcharin Siriwong, Alexander A. Voityuk, Michael R. Wasielewski, David N. Beratan
Conformationally Gated Charge Transfer in DNA Three-Way Junctions
J. Phys. Chem. Lett., 2015, 6, 2434-2438
DOI: 10.1021/acs.jpclett.5b00863

Simone Manzini, César A. Urbina-Blanco, David J. Nelson, Albert Poater, Tomas Lebl, Sébastien Meiries, Alexandra M. Z. Slawin, Laura Falivene, Luigi Cavallo, Steven P. Nolan
Evaluation of an olefin metathesis pre-catalyst with a bulky and electron-rich N-heterocyclic carbene
Journal of Organometallic Chemistry, 2015, 780, 43-48
DOI: 10.1016/j.jorganchem.2014.12.040

Maja Gruden, Stepan Stepanovic, Marcel Swart
Spin state relaxation of iron complexes: The case for OPBE and S12g
JSCS, 2015, 80, 1399-1410
DOI: 10.2298/JSC150611068G
OpenAccess: –
Keywords: Spin states

Jesús Vicente de Julián-Ortiz, Begoña Verdejo, Víctor Polo, Emili Besalú, Enrique García-España
[a015] Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH. A Computational Study
Mol2Net-1, 2015, 1, a015
DOI: 10.3390/MOL2NET-1-a015

Zoel Codolà, Laura Gómez, Scott T. Kleespies, Lawrence Que Jr., Miquel Costas, Julio Lloret-Fillol
Evidence for an oxygen evolving iron–oxo–cerium intermediate in iron-catalysed water oxidation
Nat Comms, 2015, 6, 5865
DOI: 10.1038/ncomms6865

Marta Soler, Marta González-Bártulos, Eduard Figueras, Xavi Ribas, Miquel Costas, Anna Massaguer, Marta Planas, Lidia Feliu
Enzyme-triggered delivery of chlorambucil from conjugates based on the cell-penetrating peptide BP16
Org. Biomol. Chem., 2015, 13, 1470-1480
DOI: 10.1039/C4OB01875C