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Material Type: Artigo
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Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theoryCaricato, Marco ; Mennucci, Benedetta ; Tomasi, Jacopo ; Ingrosso, Francesca ; Cammi, Roberto ; Corni, Stefano ; Scalmani, GiovanniThe Journal of chemical physics, 2006-03, Vol.124 (12), p.124520-124520 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Trajectory Surface Hopping for a Polarizable Embedding QM/MM FormulationBondanza, Mattia ; Demoulin, Baptiste ; Lipparini, Filippo ; Barbatti, Mario ; Mennucci, BenedettaThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (38), p.6780-6789 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable EmbeddingLoco, Daniele ; Lagardère, Louis ; Caprasecca, Stefano ; Lipparini, Filippo ; Mennucci, Benedetta ; Piquemal, Jean-PhilipJournal of chemical theory and computation, 2017-09, Vol.13 (9), p.4025-4033 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic ExcitationsLoco, Daniele ; Polack, Étienne ; Caprasecca, Stefano ; Lagardère, Louis ; Lipparini, Filippo ; Piquemal, Jean-Philip ; Mennucci, BenedettaJournal of chemical theory and computation, 2016-08, Vol.12 (8), p.3654-3661 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Solvent Effects on Cyanine Derivatives: A PCM InvestigationJacquemin, Denis ; Chibani, Siwar ; Le Guennic, Boris ; Mennucci, BenedettaThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-07, Vol.118 (28), p.5343-5348 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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A time-dependent polarizable continuum model: theory and applicationCaricato, Marco ; Ingrosso, Francesca ; Mennucci, Benedetta ; Tomasi, JacopoThe Journal of chemical physics, 2005-04, Vol.122 (15), p.154501-154501 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Optical Signatures of OBO Fluorophores: A Theoretical AnalysisChibani, Siwar ; Charaf-Eddin, Azzam ; Mennucci, Benedetta ; Le Guennic, Boris ; Jacquemin, DenisJournal of chemical theory and computation, 2014-02, Vol.10 (2), p.805-815 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First DerivativesLipparini, Filippo ; Stamm, Benjamin ; Cancès, Eric ; Maday, Yvon ; Mennucci, BenedettaJournal of chemical theory and computation, 2013-08, Vol.9 (8), p.3637-3648 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddingsLoco, Daniele ; Lagardère, Louis ; Cisneros, Gérardo A ; Scalmani, Giovanni ; Frisch, Michael ; Lipparini, Filippo ; Mennucci, Benedetta ; Piquemal, Jean-PhilipChemical science (Cambridge), 2019-08, Vol.1 (3), p.72-7211 [Periódico revisado por pares]England: Royal Society of ChemistryTexto completo disponível |
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Material Type: Artigo
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Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategyLipparini, Filippo ; Scalmani, Giovanni ; Lagardère, Louis ; Stamm, Benjamin ; Cancès, Eric ; Maday, Yvon ; Piquemal, Jean-Philip ; Frisch, Michael J ; Mennucci, BenedettaThe Journal of chemical physics, 2014-11, Vol.141 (18), p.184108-184108 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |