Ivan Rivalta

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Article dans une revue (49)

Subtle Changes at the RBD/hACE2 Interface During SARS-CoV-2 Variant Evolution: A Molecular Dynamics Study Aria Gheeraert,Vincent Leroux,Dominique Mias-Lucquin,Yasaman Karami,Laurent Vuillonet al. Biomolecules, 2025, 15 (4), pp.541. ⟨10.3390/biom15040541⟩ Article dans une revue hal-05041555v1
Deciphering the Blinking Mechanisms of Dye-Loaded Organic Nanoparticles Deep Sekhar Biswas,Giacomo Fanciullo,Benjamin Boglio,Silvia Bordoni,Ivan Rivaltaet al. Journal of Physical Chemistry Letters, 2025, 16, pp.11946 - 11954. ⟨10.1021/acs.jpclett.5c02914⟩ Article dans une revue hal-05362132v1
Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes Mohammad Aarabi,Daniel Aranda,Samira Gholami,Santosh Kumar Meena,Frederic Lerougeet al. Journal of Chemical Theory and Computation, 2023, 19 (17), pp.5938-5957. ⟨10.1021/acs.jctc.3c00446⟩ Article dans une revue hal-04304606v1
The OpenMolcas &lt;i&gt;Web&lt;/i&gt;: A Community-Driven Approach to Advancing Computational Chemistry Giovanni Li Manni,Ignacio Fdez. Galván,Ali Alavi,Flavia Aleotti,Francesco Aquilanteet al. Journal of Chemical Theory and Computation, 2023, 19, pp.6933 - 6991. ⟨10.1021/acs.jctc.3c00182⟩ Article dans une revue hal-04273607v1
Connected Component Analysis of Dynamical Perturbation Contact Networks Aria Gheeraert,Claire Lesieur,Victor S Batista,Laurent Vuillon,Ivan Rivalta Journal of Physical Chemistry B, 2023, 127 (35), pp.7571-7580. ⟨10.1021/acs.jpcb.3c04592⟩ Article dans une revue hal-04278363v1
Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis Aria Gheeraert,Laurent Vuillon,Laurent Chaloin,Olivier Moncorgé,Thibaut Veryet al. Journal of Chemical Information and Modeling, 2022, 62 (12), pp.3107-3122. ⟨10.1021/acs.jcim.2c00350⟩ Article dans une revue hal-03708020v1
Insight on Chirality Encoding from Small Thiolated Molecule to Plasmonic Au@Ag and Au@Au Nanoparticles Antonio Carone,Pablo Mariani,Anthony Désert,Marco Romanelli,Jacopo Marcheselliet al. ACS Nano, 2022, 16 (1), pp.1089-1101. ⟨10.1021/acsnano.1c08824⟩ Article dans une revue hal-03560419v1
On the origin of controlled anisotropic growth of monodisperse gold nanobipyramids Santosh Kumar Meena,Frederic Lerouge,Patrice Baldeck,Chantal Andraud,Marco Garavelliet al. Nanoscale, 2021, 13 (36), pp.15292-15300. ⟨10.1039/D1NR01768C⟩ Article dans une revue hal-04739627v1
Sodium diffusion in ionic liquid-based electrolytes for Na-ion batteries: the effect of polarizable force fields Arianna Massaro,Jocasta Avila,Kateryna Goloviznina,Ivan Rivalta,Claudio Gerbaldiet al. Physical Chemistry Chemical Physics, 2020, 22, pp.20114-20122. ⟨10.1039/D0CP02760J⟩ Article dans une revue hal-02938881v1
Detecting Dissociation Dynamics of Phosphorus Molecular Ions by Atom Probe Tomography Enrico Di Russo,Ivan Blum,Ivan Rivalta,Jonathan Houard,Gérald da Costaet al. Journal of Physical Chemistry A, 2020, 124 (52), pp.10977-10988. ⟨10.1021/acs.jpca.0c09259⟩ Article dans une revue hal-03120561v1
Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods Jacopo Marcheselli,Denis Chateau,Frederic Lerouge,Patrice Baldeck,Chantal Andraudet al. Journal of Chemical Theory and Computation, 2020, 16 (6), pp.3807-3815. ⟨10.1021/acs.jctc.0c00269⟩ Article dans une revue hal-04736250v1
Exploring Allosteric Pathways of a V-Type Enzyme with Dynamical Perturbation Networks Aria Gheeraert,Lorenza Pacini,Victor Batista,Laurent Vuillon,Claire Lesieuret al. Journal of Physical Chemistry B, 2019, 123 (16), pp.3452-3461. ⟨10.1021/acs.jpcb.9b01294⟩ Article dans une revue hal-02134286v1
Allostery in Its Many Disguises: From Theory to Applications Shoshana J. Wodak,Emanuele Paci,Nikolay Dokholyan,Igor Berezovsky,Amnon Horovitzet al. Structure, 2019, 27 (4), pp.566-578. ⟨10.1016/j.str.2019.01.003⟩ Article dans une revue hal-02388649v1
Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’, ‘regulating’, and ‘locking’ the catalytic HNH domain Giulia Palermo,Janice Chen,Clarisse Ricci,Ivan Rivalta,Martin Jineket al. Quarterly Reviews of Biophysics, 2018, 51, ⟨10.1017/S0033583518000070⟩ Article dans une revue hal-02142618v1
Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy Javier Segarra-Martí,Shaul Mukamel,Marco Garavelli,Artur Nenov,Ivan Rivalta Topics in current chemistry, 2018, 376 (3), pp.24. ⟨10.1007/s41061-018-0201-8⟩ Article dans une revue hal-01889564v1
Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy Javier Segarra-Martí,Elena Zvereva,Marco Marazzi,Johanna Brazard,Elise Dumontet al. Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2570 - 2585. ⟨10.1021/acs.jctc.7b01208⟩ Article dans une revue hal-01889513v1
Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols Samira Gholami,Artur Nenov,Ivan Rivalta,Marco Bocola,A. Khalegh Bordbaret al. Journal of Physical Chemistry B, 2018, 122 (31), pp.7668 - 7681. ⟨10.1021/acs.jpcb.8b04231⟩ Article dans une revue hal-01889572v1
COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations Oliver Weingart,Artur Nenov,Piero Altoè,Ivan Rivalta,Javier Segarra-Martíet al. Journal of Molecular Modeling, 2018, 24 (9), pp.271. ⟨10.1007/s00894-018-3769-6⟩ Article dans une revue hal-01889522v1
Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates Javier Segarra-Martí,Vishal Jaiswal,Ana Julieta Pepino,Angelo Giussani,Artur Nenovet al. Faraday Discussions, 2018, 207, pp.233 - 250. ⟨10.1039/c7fd00201g⟩ Article dans une revue hal-01896120v1
Eigenvector centrality for characterization of protein allosteric pathways Christian Negre,Uriel Morzan,Heidi Hendrickson,Rhitankar Pal,George Lisiet al. Proceedings of the National Academy of Sciences of the United States of America, 2018, 115 (52), pp.E12201-E12208. ⟨10.1073/pnas.1810452115⟩ Article dans une revue hal-02142621v1
UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level Ana Julieta Pepino,Javier Segarra-Martí,Artur Nenov,Ivan Rivalta,Roberto Improtaet al. Physical Chemistry Chemical Physics, 2018, 20 (10), pp.6877 - 6890. ⟨10.1039/C7CP08235E⟩ Article dans une revue cea-01894479v1
The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations Javier Segarra-Martí,Ana Pepino,Artur Nenov,Shaul Mukamel,Marco Garavelliet al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (3), pp.47. ⟨10.1007/s00214-018-2225-0⟩ Article dans une revue hal-01889560v1
The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone Elena Zvereva,Javier Segarra-Martí,Marco Marazzi,Johanna Brazard,Artur Nenovet al. Photochemical & Photobiological Sciences , 2018, 17 (3), pp.323-331. ⟨10.1039/C7PP00439G⟩ Article dans une revue hal-02184642v1
Ultrafast Carotenoid to Retinal Energy Transfer in Xanthorhodopsin Revealed by the Combination of Transient Absorption and Two-Dimensional Electronic Spectroscopy Francesco Segatta,Itay Gdor,Julien Réhault,Simone Taioli,Noga Friedmanet al. Chemistry - A European Journal, 2018, 24 (46), pp.12084 - 12092. ⟨10.1002/chem.201803525⟩ Article dans une revue hal-01889518v1
Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9 Giulia Palermo,Clarisse Ricci,Amendra Fernando,Rajshekhar Basak,Martin Jineket al. Journal of the American Chemical Society, 2017, 139 (45), pp.16028 - 16031. ⟨10.1021/jacs.7b05313⟩ Article dans une revue hal-01889551v1
Characterization of Protein Tyrosine Phosphatase 1B Inhibition by Chlorogenic Acid and Cichoric Acid Ivan Rivalta,James Lipchock,Heidi P. Hendrickson,Bonnie B. Douglas,Kelly E. Birdet al. Biochemistry, 2017, 56 (1), pp.96 - 106. ⟨10.1021/acs.biochem.6b01025⟩ Article dans une revue hal-01639040v1
Fine Tuning of Retinal Photoinduced Decay in Solution Ivan Rivalta Journal of Physical Chemistry Letters, 2017, 8 (18), pp.4407-4412. ⟨10.1021/acs.jpclett.7b01780⟩ Article dans une revue hal-01639035v1
Allosteric Pathways in the PPARγ-RXRα nuclear receptor complex Ivan Rivalta,Clarisse Ricci,Rodrigo L. Silveira,Victor S. Batista,Munir S. Skaf Scientific Reports, 2016, 6 (1), pp.19940. ⟨10.1038/srep19940⟩ Article dans une revue hal-01639022v1
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table Francesco Aquilante,Jochen Autschbach,Rebecca K. Carlson,Liviu Chibotaru,Mickaël G. Delceyet al. Journal of Computational Chemistry, 2016, 37 (5), pp.506 - 541. ⟨10.1002/jcc.24221⟩ Article dans une revue hal-01409053v1
Dissecting Dynamic Allosteric Pathways Using Chemically Related Small-Molecule Activators Ivan Rivalta,George p. Lisi,Gregory a. Manley,Heidi Hendrickson,Victor s. Batistaet al. Structure, 2016, 24 (7), pp.1155 - 1166. ⟨10.1016/j.str.2016.04.010⟩ Article dans une revue hal-01639042v1
Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra Ivan Rivalta,Angelo Giussani,Javier Segarra-Martí,Artur Nenov,Alessandra Tolomelliet al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (5), pp.121. ⟨10.1007/s00214-016-1867-z⟩ Article dans une revue hal-01639030v1
Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment Ivan Rivalta,Andrea Bonvicini,Baptiste Demoulin,Salvatore F. Altavilla,Artur Nenovet al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (4), pp.110. ⟨10.1007/s00214-016-1869-x⟩ Article dans une revue hal-01639028v1
Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate Ivan Rivalta,Quansong Li,Angelo Giussani,Javier Segarra-Martí,Artur Nenovet al. Chemistry - A European Journal, 2016, 22 (22), pp.7497 - 7507. ⟨10.1002/chem.201505086⟩ Article dans une revue hal-01639033v1
Allosteric Communication Disrupted by a Small Molecule Binding to the Imidazole Glycerol Phosphate Synthase Protein–Protein Interface Ivan Rivalta,George P. Lisi,Ning-Shiuan Snoeberger,Gregory Manley,J. Patrick Loriaet al. Biochemistry, 2016, 55 (47), pp.6484 - 6494. ⟨10.1021/acs.biochem.6b00859⟩ Article dans une revue hal-01639041v1
Triplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex: Functional Role of the Carboxylate Buffer Ivan Rivalta,Ke R. Yang,Gary W. Brudvig,Victor S. Batista ACS Catalysis, 2015, 5 (4), pp.2384-2390. ⟨10.1021/acscatal.5b00048⟩ Article dans une revue hal-01234593v1
Spectral lineshapes in nonlinear electronic spectroscopy Artur Nenov,Angelo Giussani,Benjamin P. Fingerhut,Ivan Rivalta,Elise Dumontet al. Physical Chemistry Chemical Physics, 2015, 17 (46), pp.30925-30936. ⟨10.1039/c5cp01167a⟩ Article dans une revue hal-01246263v1
Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy Artur Nenov,Angelo Giussani,Javier Segarra-Martí,Vishal K. Jaiswal,Ivan Rivaltaet al. The Journal of Chemical Physics, 2015, 142, pp.212443. ⟨10.1063/1.4921016⟩ Article dans une revue hal-01234570v1
Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate Salvatore F. Altavilla,Javier Segarra-Martí,Artur Nenov,Irene Conti,Ivan Rivaltaet al. Frontiers in Medicinal Chemistry, 2015, 3, pp.29. ⟨10.3389/fchem.2015.00029⟩ Article dans une revue hal-01234575v1
Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back Irene Conti,Artur Nenov,Siegfried Höfinger,Salvatore Flavio Altavilla,Ivan Rivaltaet al. Physical Chemistry Chemical Physics, 2015, 17 (11), pp.7291-7302. ⟨10.1039/c4cp05546b⟩ Article dans une revue hal-01234547v1
Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations Artur Nenov,Javier Segarra-Martí,Angelo Giussani,Irene Conti,Ivan Rivaltaet al. Faraday Discussions, 2015, 177, pp.345-362. ⟨10.1039/c4fd00175c⟩ Article dans une revue hal-01234546v1
Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions: A First-Principles Study Rocío Sánchez-De-Armas,Barbara Brena,Ivan Rivalta,C. Moyses Araujo Journal of Physical Chemistry C, 2015, 119 (40), pp.22899-22907. ⟨10.1021/acs.jpcc.5b05626⟩ Article dans une revue hal-01235924v1
Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol Artur Nenov,Shaul Mukamel,Marco Garavelli,Ivan Rivalta Journal of Chemical Theory and Computation, 2015, 11 (8), pp.3755-3771. ⟨10.1021/acs.jctc.5b00443⟩ Article dans une revue hal-01234566v1
Modelling retinal chromophores photoisomerization: from minimal models in vacuo to ultimate bidimensional spectroscopy in rhodopsins Ivan Rivalta,Artur Nenov,Marco Garavelli Physical Chemistry Chemical Physics, 2014, 16 (32), pp.16865-16879. ⟨10.1039/C3cp55211j⟩ Article dans une revue hal-01121384v1
Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach Ivan Rivalta,Artur Nenov,Giulio Cerullo,Shaul Mukamel,Marco Garavelli International Journal of Quantum Chemistry, 2014, 114 (2), pp.85 - 93. ⟨10.1002/qua.24511⟩ Article dans une revue hal-01896763v1
Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles Artur Nenov,Ivan Rivalta,Shaul Mukamel,Marco Garavelli Journal of Theoretical and Computational Chemistry, 2014, 1040-1041, pp.295-303. ⟨10.1016/j.comptc.2014.03.031⟩ Article dans une revue hal-01121379v1
Modelling Time-Resolved Two-Dimensional Electronic Spectroscopy of the Primary Photoisomerization Event in Rhodopsin Ivan Rivalta,Artur Nenov,Oliver Weingart,Giulio Cerullo,Marco Garavelliet al. Journal of Physical Chemistry B, 2014, 118 (28), pp.8396-8405. ⟨10.1021/Jp502538m⟩ Article dans une revue hal-01121386v1
Tracking Conformational Dynamics of Polypeptides by Nonlinear Electronic Spectroscopy of Aromatic Residues: A First-Principles Simulation Study Artur Nenov,Silvio a Beccara,Ivan Rivalta,Giulio Cerullo,Shaul Mukamelet al. ChemPhysChem, 2014, 15 (15), pp.3282-3290. ⟨10.1002/Cphc.201402374⟩ Article dans une revue hal-01121377v1
Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian Artur Nenov,Ivan Rivalta,Giulio Cerullo,Shaul Mukamel,Marco Garavelli Journal of Physical Chemistry Letters, 2014, 5 (4), pp.767-771. ⟨10.1021/Jz5002314⟩ Article dans une revue hal-01121378v1
Facile Ecofriendly Synthesis of Monastrol and Its Structural Isomers via Biginelli Reaction Manuela Oliverio,Paola Costanzo,Monica Nardi,Ivan Rivalta,Antonio Procopio ACS Sustainable Chemistry & Engineering, 2014, 2 (5), pp.1228-1233. ⟨10.1021/sc5000682⟩ Article dans une revue hal-01121382v1

Communication dans un congrès (1)

Mechanistic Study of selective Electrochemical Reduction of Hydroxymethyl Furfural using Grand-Canonical DFT Fabio Loprete,Patricia Benito,Ivan Rivalta,Stephan N. Steinmann,Carine Michel 74th Annual Meeting of the International Society of Electrochemistry, INternational Society of Electrochemistry, Sep 2023, Lyon, France Communication dans un congrès hal-04265062v1

Poster de conférence (3)

Na+ diffusion in IL-based electrolytes for Na-ion batteries: the effect of polarizable force fields Arianna Massaro,Ivan Rivalta,Michele Pavone,Margarida Costa Gomes,Agílio Pádua 8th Congress on Ionic Liquids, COIL-8, May 2019, Beijing, China. Poster de conférence hal-02136569v1
Research activities on solar fuels in the laboratoy of Chemistry of ENS Lyon – Group of Theoretical Chemistry Tangui Le Bahers,Curutchet Antton,Stephan N. Steinmann,Ivan Rivalta,Pauline Colinet Journée des Carburants Solaires 2017, May 2017, Autran, France Poster de conférence hal-02073958v1
On density based indexes developed to understand charge transfer transitions Tangui Le Bahers,Ivan Rivalta,Ilaria Ciofini,Carlo Adamo International Conference on Density Functional Theory and its Applications, Sep 2013, Durham, United Kingdom Poster de conférence hal-02074855v1