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186 items found

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FormatDateTitleAuthor
FormatDateTitleAuthor
media icon DUGiMedia 2010 July 6 Hydrogen motion in proton sponges Horbatenko, Yevhen
doc icon DUGiDocs 2001 December 20 Implementation and application of basis set superposition error-correction schemes to the theoretical modeling of weak intermolecular interactions Salvador Sedano, Pedro
out url icon Recercat Implementation and application of basis set superposition error-correction schemes to the theoretical modeling of weak intermolecular interactions Salvador Sedano, Pedro
doc icon DUGiDocs 2014 INDO/X: A new semiempirical method for excited states of organic and biological molecules Voityuk, Alexander A.
out url icon Recercat INDO/X: A new semiempirical method for excited states of organic and biological molecules Voityuk, Alexander A.
media icon DUGiMedia 2010 July 5 The Influece of atoms-in-molecules methods on shared-electron distribution indices and domain averaged fermi holes Bultinck, Patrick
doc icon DUGiDocs 2015 Influence of base stacking geometry on the nature of excited states in G-quadruplexes: A time-dependent DFT study Lech, Christopher J. ; Phan, Anh Tuân ; Michel-Beyerle, Maria Elisabeth ; Voityuk, Alexander A.
out url icon Recercat Influence of base stacking geometry on the nature of excited states in G-quadruplexes: A time-dependent DFT study Lech, Christopher J. ; Phan, Anh Tuân ; Michel-Beyerle, Maria Elisabeth ; Voityuk, Alexander A.
media icon DUGiMedia 2010 July 5 Insights into the mechanism of the photoinduced Wolff rearrangement of diazonaphthquinone Li, Quansong
doc icon DUGiDocs 1998 July 24 Interaccions moleculars: correcció de l’error de superposició de base i propietat de les funcions flotants Simon i Rabasseda, Sílvia
out url icon Recercat Interaccions moleculars: correcció de l’error de superposició de base i propietat de les funcions flotants Simon i Rabasseda, Sílvia
doc icon DUGiDocs 2015 Interaction of Dark Excited States: Comparison of Computational Approaches Voityuk, Alexander A.
out url icon Recercat Interaction of Dark Excited States: Comparison of Computational Approaches Voityuk, Alexander A.
doc icon DUGiDocs 2008 Internal Test Sets (ITS) Method: a new cross-validation technique to assess the predictive capability of QSAR models. Application to a benchmark set of steroids Besalú i Llorà, Emili ; Vera, Leonel
out url icon Recercat Internal Test Sets (ITS) Method: a new cross-validation technique to assess the predictive capability of QSAR models. Application to a benchmark set of steroids Besalú i Llorà, Emili ; Vera, Leonel
out url icon Recercat Internal Test Sets (ITS) Method: a new cross-validation technique to assess the predictive capability of QSAR models. Application to a benchmark set of steroids Besalú i Llorà, Emili ; Vera, Leonel
doc icon DUGiDocs 2013 Intramolecular halogen-halogen bonds? Johansson, Mikael P. ; Swart, Marcel
out url icon Recercat Intramolecular halogen-halogen bonds? Johansson, Mikael P. ; Swart, Marcel
out url icon Recercat Intramolecular halogen-halogen bonds? Johansson, Mikael P. ; Swart, Marcel
media icon DUGiMedia 2010 July 7 Is water a source of energy? Water oxidation for hydrogen production Poater, Albert
doc icon DUGiDocs 2013 November 4 Local spin analysis and chemical bonding Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro ; Reiher, Markus
out url icon Recercat Local spin analysis and chemical bonding Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro ; Reiher, Markus
media icon DUGiMedia 2010 July 5 Local spin Mayer, Istvan
doc icon DUGiDocs 1997 El mètode APT (Auto Adjusting Perturbation Theory) de diagonalització de matrius Carbó-Dorca, Ramon ; Besalú i Llorà, Emili
out url icon Recercat El mètode APT (Auto Adjusting Perturbation Theory) de diagonalització de matrius Carbó-Dorca, Ramon ; Besalú i Llorà, Emili
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