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Structure : Identifiant HAL de la structure : 27133
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Intermolecular photochemical proton transfer in solution: new insights and perspectives

 J.T. Hynes , T.-T. Tran-Thi , G. Grannucci
Photochemistry and Photobiology A: Chemistry, 2002, 154 (1), pp.3-11. ⟨10.1016/S1010-6030(02)00304-0⟩
Article dans une revue istex hal-00144428v1
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An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries

 E. Polack , A. Mikhalev , Geneviève Dusson , B. Stamm , F. Lipparini
Molecular Physics, 2020, 118 (19-20), pp.e1779834. ⟨10.1080/00268976.2020.1779834⟩
Article dans une revue hal-02519271v3

Circular Dichroism of the Photoreceptor Pigment Oxyblepharismin

 Osvaldo Pieroni , Pascal Plaza , Mathilde Mahet , Nicola Angelini , Giovanni Checcucci , et al.
Journal of Photochemistry and Photobiology, 2005, 81, pp.1343. ⟨10.1562/2005-04-28-RN-504⟩
Article dans une revue istex hal-00124258v1
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Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation

 Mattia Bondanza , Baptiste Demoulin , Filippo Lipparini , Mario Barbatti , Benedetta Mennucci
Journal of Physical Chemistry A, In press, ⟨10.1021/acs.jpca.2c04756⟩
Article dans une revue hal-03778618v1

Hybrid organic-inorganic copolymers from oxo-hydroxo organotin dimethacrylate and methylmethacrylate

 L. Angiolini , D. Caretti , R. de Vito , F. Niesel , E. Salatelli , et al.
Journal of Inorganic and Organometallic Polymers, 1997, 7 (3), pp.151-162. ⟨10.1023/A:1021634305797⟩
Article dans une revue istex hal-02437468v1
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Hi-tech restoration by two steps biocleaning process of Triumph of Death fresco at the Camposanto Monumental Cemetery (Pisa, Italy)

 Giancarlo Ranalli , Elisabetta Zanardini , Alessia Andreotti , M.P. Colombini , Cristina Corti , et al.
Journal of Applied Microbiology, 2019, 125, pp.800-812. ⟨10.1111/jam.13913⟩
Article dans une revue hal-03149013v1
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A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics

 Federica Pes , Étienne Polack , Patrizia Mazzeo , Geneviève Dusson , Benjamin Stamm , et al.
Journal of Physical Chemistry Letters, 2023, 14 (43), pp.9720-9726. ⟨10.1021/acs.jpclett.3c02098⟩
Article dans une revue hal-04161077v1
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A Two-State Computational Investigation of Methane C-H and Ethane C-C Oxidative Addition to [CpM(PH3)]n+ (M=Co, Rh, Ir;n=0, 1)

 Alban Petit , Philippe Richard , Ivo Cacelli , Rinaldo Poli
Chemistry - A European Journal, 2006, 12 (3), pp.813-823. ⟨10.1002/chem.200500896⟩
Article dans une revue istex hal-03196165v1

Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods

 Iryna Knysh , Filippo Lipparini , Aymeric Blondel , Ivan Duchemin , Xavier Blase , et al.
Journal of Chemical Theory and Computation, 2024, 20 (18), pp.8152-8174. ⟨10.1021/acs.jctc.4c00906⟩
Article dans une revue hal-04708776v1
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Unraveling the Source of Self‐Induced Diastereomeric Anisochronism in Chiral Dipeptides

 Fabio Spiaggia , Federica Aiello , Luca Sementa , Jean‐Marc Campagne , Renata Marcia de Figueiredo , et al.
Chemistry - A European Journal, In press, ⟨10.1002/chem.202402637⟩
Article dans une revue hal-04726307v1
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