Nombre de documents

35

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Article dans une revue35 documents

  • Javier Segarra-Martí, Shaul Mukamel, Marco Garavelli, Artur Nenov, Ivan Rivalta. Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy. Topics in current chemistry, Springer, 2018, 376 (3), 〈10.1007/s41061-018-0201-8〉. 〈hal-01889564〉
  • Ana Julieta Pepino, Javier Segarra-Martí, Artur Nenov, Ivan Rivalta, Roberto Improta, et al.. UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (10), pp.6877 - 6890. 〈10.1039/C7CP08235E〉. 〈hal-01889502〉
  • Samira Gholami, Artur Nenov, Ivan Rivalta, Marco Bocola, A. Khalegh Bordbar, et al.. Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols. Journal of Physical Chemistry B, American Chemical Society, 2018, 122 (31), pp.7668 - 7681. 〈10.1021/acs.jpcb.8b04231〉. 〈hal-01889572〉
  • Oliver Weingart, Artur Nenov, Piero Altoè, Ivan Rivalta, Javier Segarra-Martí, et al.. COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations. Journal of Molecular Modeling, Springer Verlag (Germany), 2018, 24 (9), 〈10.1007/s00894-018-3769-6〉. 〈hal-01889522〉
  • Javier Segarra-Martí, Ana Pepino, Artur Nenov, Shaul Mukamel, Marco Garavelli, et al.. The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (3), 〈10.1007/s00214-018-2225-0〉. 〈hal-01889560〉
  • Javier Segarra-Martí, Elena Zvereva, Marco Marazzi, Johanna Brazard, Elise Dumont, et al.. Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (5), pp.2570 - 2585. 〈10.1021/acs.jctc.7b01208〉. 〈hal-01889513〉
  • Francesco Segatta, Itay Gdor, Julien Réhault, Simone Taioli, Noga Friedman, et al.. Ultrafast Carotenoid to Retinal Energy Transfer in Xanthorhodopsin Revealed by the Combination of Transient Absorption and Two-Dimensional Electronic Spectroscopy. Chemistry - A European Journal, Wiley-VCH Verlag, 2018, 24 (46), pp.12084 - 12092. 〈10.1002/chem.201803525〉. 〈hal-01889518〉
  • Elena Zvereva, Javier Segarra-Martí, Marco Marazzi, Johanna Brazard, Artur Nenov, et al.. The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone. Photochemical & Photobiological Sciences Photochemical and Photobiological Sciences, Royal Society of Chemistry, 2018, 17 (3), pp.323 - 331. 〈10.1039/C7PP00439G〉. 〈hal-01889503〉
  • Ana Julieta Pepino, Javier Segarra-Martí, Artur Nenov, Ivan Rivalta, Roberto Improta, et al.. UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (10), pp.6877 - 6890. 〈10.1039/C7CP08235E〉. 〈cea-01894479〉
  • Javier Segarra-Martí, Vishal Jaiswal, Ana Julieta Pepino, Angelo Giussani, Artur Nenov, et al.. Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates. Faraday Discussions, Royal Society of Chemistry, 2018, 207, pp.233 - 250. 〈10.1039/c7fd00201g〉. 〈hal-01896120〉
  • Giulia Palermo, Clarisse Ricci, Amendra Fernando, Rajshekhar Basak, Martin Jinek, et al.. Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9. Journal of the American Chemical Society, American Chemical Society, 2017, 139 (45), pp.16028 - 16031. 〈10.1021/jacs.7b05313〉. 〈hal-01889551〉
  • Ivan Rivalta. Fine Tuning of Retinal Photoinduced Decay in Solution. Journal of Physical Chemistry Letters, American Chemical Society, 2017, 〈10.1021/acs.jpclett.7b01780〉. 〈hal-01639035〉
  • Ivan Rivalta, James Lipchock, Heidi P. Hendrickson, Bonnie B. Douglas, Kelly E. Bird, et al.. Characterization of Protein Tyrosine Phosphatase 1B Inhibition by Chlorogenic Acid and Cichoric Acid. Biochemistry, American Chemical Society, 2017, 56 (1), pp.96 - 106. 〈10.1021/acs.biochem.6b01025〉. 〈hal-01639040〉
  • Ivan Rivalta, Clarisse Ricci, Rodrigo L. Silveira, Victor S. Batista, Munir S. Skaf. Allosteric Pathways in the PPARγ-RXRα nuclear receptor complex. Scientific Reports, Nature Publishing Group, 2016, 6 (1), 〈10.1038/srep19940〉. 〈hal-01639022〉
  • Ivan Rivalta, George p. Lisi, Gregory a. Manley, Heidi Hendrickson, Victor s. Batista, et al.. Dissecting Dynamic Allosteric Pathways Using Chemically Related Small-Molecule Activators. Structure, Elsevier (Cell Press), 2016, 24 (7), pp.1155 - 1166. 〈10.1016/j.str.2016.04.010〉. 〈hal-01639042〉
  • Ivan Rivalta, Angelo Giussani, Javier Segarra-Martí, Artur Nenov, Alessandra Tolomelli, et al.. Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135 (5), 〈10.1007/s00214-016-1867-z〉. 〈hal-01639030〉
  • Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu Chibotaru, Mickaël G. Delcey, et al.. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry, Wiley, 2016, 37 (5), pp.506 - 541. 〈10.1002/jcc.24221〉. 〈hal-01409053〉
  • Ivan Rivalta, Quansong Li, Angelo Giussani, Javier Segarra-Martí, Artur Nenov, et al.. Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate. Chemistry - A European Journal, Wiley-VCH Verlag, 2016, 22 (22), pp.7497 - 7507. 〈10.1002/chem.201505086〉. 〈hal-01639033〉
  • Ivan Rivalta, Andrea Bonvicini, Baptiste Demoulin, Salvatore F. Altavilla, Artur Nenov, et al.. Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135 (4), 〈10.1007/s00214-016-1869-x〉. 〈hal-01639028〉
  • Ivan Rivalta, George P. Lisi, Ning-Shiuan Snoeberger, Gregory Manley, J. Patrick Loria, et al.. Allosteric Communication Disrupted by a Small Molecule Binding to the Imidazole Glycerol Phosphate Synthase Protein–Protein Interface. Biochemistry, American Chemical Society, 2016, 55 (47), pp.6484 - 6494. 〈10.1021/acs.biochem.6b00859〉. 〈hal-01639041〉
  • Rocío Sánchez-De-Armas, Barbara Brena, Ivan Rivalta, C. Moyses Araujo. Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions: A First-Principles Study. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (40), 〈10.1021/acs.jpcc.5b05626〉. 〈hal-01235924〉
  • Irene Conti, Artur Nenov, Siegfried Höfinger, Salvatore Flavio Altavilla, Ivan Rivalta, et al.. Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (11), 〈10.1039/c4cp05546b〉. 〈hal-01234547〉
  • Artur Nenov, Angelo Giussani, Benjamin P. Fingerhut, Ivan Rivalta, Elise Dumont, et al.. Spectral lineshapes in nonlinear electronic spectroscopy. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (46), 〈10.1039/c5cp01167a〉. 〈hal-01246263〉
  • Artur Nenov, Javier Segarra-Martí, Angelo Giussani, Irene Conti, Ivan Rivalta, et al.. Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations. Faraday Discussions, Royal Society of Chemistry, 2015, 177, 〈10.1039/c4fd00175c〉. 〈hal-01234546〉
  • Ivan Rivalta, Ke R. Yang, Gary W. Brudvig, Victor S. Batista. Triplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex: Functional Role of the Carboxylate Buffer. ACS Catalysis, American Chemical Society, 2015, 5 (4), 〈10.1021/acscatal.5b00048〉. 〈hal-01234593〉
  • Salvatore F. Altavilla, Javier Segarra-Martí, Artur Nenov, Irene Conti, Ivan Rivalta, et al.. Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate. Frontiers in Medicinal Chemistry, Bentham Science Publishers, 2015, 3, 〈10.3389/fchem.2015.00029〉. 〈hal-01234575〉
  • Artur Nenov, Shaul Mukamel, Marco Garavelli, Ivan Rivalta. Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (8), 〈10.1021/acs.jctc.5b00443〉. 〈hal-01234566〉
  • Artur Nenov, Angelo Giussani, Javier Segarra-Martí, Vishal K. Jaiswal, Ivan Rivalta, et al.. Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy. Journal of Chemical Physics, American Institute of Physics, 2015, 142 (21), 〈10.1063/1.4921016〉. 〈hal-01234570〉
  • Ivan Rivalta, Artur Nenov, Marco Garavelli. Modelling retinal chromophores photoisomerization: from minimal models in vacuo to ultimate bidimensional spectroscopy in rhodopsins. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (32), pp.16865-16879. 〈http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/C3CP55211J#!divAbstract〉. 〈10.1039/C3cp55211j〉. 〈hal-01121384〉
  • Artur Nenov, Ivan Rivalta, Shaul Mukamel, Marco Garavelli. Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles. Journal of Theoretical and Computational Chemistry, World Scientific Publishing, 2014, 1040-1041, pp.295-303. 〈http://www.sciencedirect.com/science/article/pii/S2210271X14001625〉. 〈10.1016/J.Comptc.2014.03.031〉. 〈hal-01121379〉
  • Ivan Rivalta, Artur Nenov, Oliver Weingart, Giulio Cerullo, Marco Garavelli, et al.. Modelling Time-Resolved Two-Dimensional Electronic Spectroscopy of the Primary Photoisomerization Event in Rhodopsin. Journal of Physical Chemistry B, American Chemical Society, 2014, 118 (28), pp.8396-8405. 〈http://pubs.acs.org/doi/abs/10.1021/jp502538m〉. 〈10.1021/Jp502538m〉. 〈hal-01121386〉
  • Ivan Rivalta, Artur Nenov, Giulio Cerullo, Shaul Mukamel, Marco Garavelli. Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach. International Journal of Quantum Chemistry Symposium, 2014, 114 (2), pp.85-93. 〈http://onlinelibrary.wiley.com/doi/10.1002/qua.24511/abstract〉. 〈10.1002/Qua.24511〉. 〈hal-01121383〉
  • Artur Nenov, Ivan Rivalta, Giulio Cerullo, Shaul Mukamel, Marco Garavelli. Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian. Journal of Physical Chemistry Letters, American Chemical Society, 2014, 5 (4), pp.767-771. 〈http://pubs.acs.org/doi/abs/10.1021/jz5002314〉. 〈10.1021/Jz5002314〉. 〈hal-01121378〉
  • Artur Nenov, Silvio A Beccara, Ivan Rivalta, Giulio Cerullo, Shaul Mukamel, et al.. Tracking Conformational Dynamics of Polypeptides by Nonlinear Electronic Spectroscopy of Aromatic Residues: A First-Principles Simulation Study. ChemPhysChem, Wiley-VCH Verlag, 2014, 15 (15), pp.3282-3290. 〈http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402374/abstract;jsessionid=4A93FFAF0B90E17927C5D23DB00F60C3.f01t01〉. 〈10.1002/Cphc.201402374〉. 〈hal-01121377〉
  • Manuela Oliverio, Paola Costanzo, Monica Nardi, Ivan Rivalta, Antonio Procopio. Facile Ecofriendly Synthesis of Monastrol and Its Structural Isomers via Biginelli Reaction. ACS Sustainable Chemistry & Engineering, American Chemical Society, 2014, 2 (5), pp.1228-1233. 〈http://pubs.acs.org/doi/abs/10.1021/sc5000682〉. 〈10.1021/sc5000682〉. 〈hal-01121382〉