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Results: 1788

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
An isometric representation problem in quantum multimolecular polyhedra and similarity
J. Math. Chem., 2015, 53, 1750-1758
DOI: 10.1007/s10910-015-0516-4

Ramon Carbó-Dorca
An isometric representation problem in quantum multimolecular polyhedra and similarity: (2) synisometry
J. Math. Chem., 2015, 53, 1876-1884
DOI: 10.1007/s10910-015-0525-3

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
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