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Results: 1265

Valerio D’Elia, Hailin Dong, Aaron J. Rossini, Cory M. Widdifield, Sai V. C. Vummaleti, Yury Minenkov, Albert Poater, Edy Abou-Hamad, Jérémie D. A. Pelletier, Luigi Cavallo, Lyndon Emsley, Jean-Marie Basset
Cooperative Effect of Monopodal Silica-Supported Niobium Complex Pairs Enhancing Catalytic Cyclic Carbonate Production
J. Am. Chem. Soc., 2015, 137, 7728-7739
DOI: 10.1021/jacs.5b02872

Anton J. Stasyuk, Michał K. Cyrański, Daniel T. Gryko, Miquel Solà
Acidic C–H Bond as a Proton Donor in Excited State Intramolecular Proton Transfer Reactions
J. Chem. Theory Comput., 2015, 11, 1046-1054
DOI: 10.1021/ct501100t

Eloy Ramos-Cordoba, Verònica Postils, Pedro Salvador
Oxidation States from Wave Function Analysis
J. Chem. Theory Comput., 2015, 11, 1501-1508
DOI: 10.1021/ct501088v

Sergi Ruiz-Barragan, Keiji Morokuma, Lluís Blancafort
Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations
J. Chem. Theory Comput., 2015, 11, 1585-1594
DOI: 10.1021/acs.jctc.5b00004

Quansong Li, Benedetta Mennucci, Michael A. Robb, Lluís Blancafort, Carles Curutchet
Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum
J. Chem. Theory Comput., 2015, 11, 1674-1682
DOI: 10.1021/ct5010388

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

Marcel Swart, P. Th. van Duijnen
Rapid determination of polarizability exaltation in fullerene-based nanostructures
J. Mater. Chem. C, 2015, 3, 23-25
DOI: 10.1039/C4TC02060J

Ramon Carbó-Dorca
Least squares estimation of unknown molecular properties and quantum QSPR fundamental equation
J. Math. Chem., 2015, 53, 1651-1656
DOI: 10.1007/s10910-015-0521-7

Ramon Carbó-Dorca
Quantum polyhedra, definitions, statistics and the construction of a collective quantum similarity index
J. Math. Chem., 2015, 53, 171-182
DOI: 10.1007/s10910-014-0419-9

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