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Results: 504

Robert Zaleśny, Angelika Baranowska-Łączkowska, Miroslav Medveď, Josep M. Luis
Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities
J. Chem. Theory Comput., 2015, 11, 4119-4128
DOI: 10.1021/acs.jctc.5b00434

Sergei F. Vyboishchikov
Modeling exact exchange potential in spherically confined atoms
J. Comput. Chem., 2015, 36, 2037-2043
DOI: 10.1002/jcc.24040

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

Ewelina Haraburda, Agustí Lledó, Anna Roglans, Anna Pla-Quintana
Dehydrogenative [2 + 2 + 2] Cycloaddition of Cyano-yne-allene Substrates: Convenient Access to 2,6-Naphthyridine Scaffolds
Org. Lett., 2015, 17, 2882-2885
DOI: 10.1021/acs.orglett.5b01554

Eva Pump, Christian Slugovc, Luigi Cavallo, Albert Poater
Mechanism of the Ru–Allenylidene to Ru–Indenylidene Rearrangement in Ruthenium Precatalysts for Olefin Metathesis
Organometallics, 2015, 34, 3107-3111
DOI: 10.1021/om501246q

Sai Vikrama Chaitanya Vummaleti, Miasser Al-Ghamdi, Albert Poater, Laura Falivene, Jessica Scaranto, Dirk J. Beetstra, Jason G. Morton, Luigi Cavallo
Mechanism of Intramolecular Rhodium- and Palladium-Catalyzed Alkene Alkoxyfunctionalizations
Organometallics, 2015, 34, 5549-5554
DOI: 10.1021/acs.organomet.5b00749

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