Ivan Rivalta

Documents

Présentation

français
anglais

Publications

	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 Lerouge 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 Web: A Community-Driven Approach to Advancing Computational Chemistry Giovanni Li Manni , Ignacio Fdez. Galván , Ali Alavi , Flavia Aleotti , Francesco Aquilante 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
	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 Marcheselli ACS Nano, 2022, 16 (1), pp.1089-1101. ⟨10.1021/acsnano.1c08824⟩ Article dans une revue hal-03560419v1
	Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis Aria Gheeraert , Laurent Vuillon , Laurent Chaloin , Olivier Moncorgé , Thibaut Very Journal of Chemical Information and Modeling, 2022, 62 (12), pp.3107-3122. ⟨10.1021/acs.jcim.2c00350⟩ Article dans une revue hal-03708020v1
	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 Gerbaldi 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 Costa Journal of Physical Chemistry A, 2020, 124 (52), pp.10977-10988. ⟨10.1021/acs.jpca.0c09259⟩ Article dans une revue hal-03120561v1
	Allostery in Its Many Disguises: From Theory to Applications Shoshana J. Wodak , Emanuele Paci , Nikolay Dokholyan , Igor Berezovsky , Amnon Horovitz Structure, 2019, 27 (4), pp.566-578. ⟨10.1016/j.str.2019.01.003⟩ Article dans une revue hal-02388649v1
	Exploring Allosteric Pathways of a V-Type Enzyme with Dynamical Perturbation Networks Aria Gheeraert , Lorenza Pacini , Victor Batista , Laurent Vuillon , Claire Lesieur Journal of Physical Chemistry B, 2019, 123 (16), pp.3452-3461. ⟨10.1021/acs.jpcb.9b01294⟩ Article dans une revue hal-02134286v1
	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 Dumont Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2570 - 2585. ⟨10.1021/acs.jctc.7b01208⟩ Article dans une revue hal-01889513v1
	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
	Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols Samira Gholami , Artur Nenov , Ivan Rivalta , Marco Bocola , A. Khalegh Bordbar Journal of Physical Chemistry B, 2018, 122 (31), pp.7668 - 7681. ⟨10.1021/acs.jpcb.8b04231⟩ Article dans une revue hal-01889572v1
	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 Jinek Quarterly Reviews of Biophysics, 2018, 51, ⟨10.1017/S0033583518000070⟩ Article dans une revue hal-02142618v1
	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 Improta Physical Chemistry Chemical Physics, 2018, 20 (10), pp.6877 - 6890. ⟨10.1039/C7CP08235E⟩ Article dans une revue cea-01894479v1
	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 Friedman Chemistry - A European Journal, 2018, 24 (46), pp.12084 - 12092. ⟨10.1002/chem.201803525⟩ Article dans une revue hal-01889518v1
	Eigenvector centrality for characterization of protein allosteric pathways Christian Negre , Uriel Morzan , Heidi Hendrickson , Rhitankar Pal , George Lisi 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
	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-Martí 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 Nenov Faraday Discussions, 2018, 207, pp.233 - 250. ⟨10.1039/c7fd00201g⟩ Article dans une revue hal-01896120v1
	The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone Elena Zvereva , Javier Segarra-Martí , Marco Marazzi , Johanna Brazard , Artur Nenov Photochemical & Photobiological Sciences , 2018, 17 (3), pp.323-331. ⟨10.1039/C7PP00439G⟩ Article dans une revue hal-02184642v1
	The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations Javier Segarra-Martí , Ana Pepino , Artur Nenov , Shaul Mukamel , Marco Garavelli Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (3), pp.47. ⟨10.1007/s00214-018-2225-0⟩ Article dans une revue hal-01889560v1
	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
	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. Bird Biochemistry, 2017, 56 (1), pp.96 - 106. ⟨10.1021/acs.biochem.6b01025⟩ Article dans une revue hal-01639040v1
	Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9 Giulia Palermo , Clarisse Ricci , Amendra Fernando , Rajshekhar Basak , Martin Jinek Journal of the American Chemical Society, 2017, 139 (45), pp.16028 - 16031. ⟨10.1021/jacs.7b05313⟩ Article dans une revue hal-01889551v1
	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
	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 Nenov Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (4), pp.110. ⟨10.1007/s00214-016-1869-x⟩ Article dans une revue hal-01639028v1
	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 Loria Biochemistry, 2016, 55 (47), pp.6484 - 6494. ⟨10.1021/acs.biochem.6b00859⟩ Article dans une revue hal-01639041v1
	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 Nenov Chemistry - A European Journal, 2016, 22 (22), pp.7497 - 7507. ⟨10.1002/chem.201505086⟩ Article dans une revue hal-01639033v1
	Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table Francesco Aquilante , Jochen Autschbach , Rebecca K. Carlson , Liviu Chibotaru , Mickaël G. Delcey 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. Batista 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 Tolomelli Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (5), pp.121. ⟨10.1007/s00214-016-1867-z⟩ Article dans une revue hal-01639030v1
	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 Rivalta Physical Chemistry Chemical Physics, 2015, 17 (11), pp.7291-7302. ⟨10.1039/c4cp05546b⟩ Article dans une revue hal-01234547v1
	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
	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
	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 Rivalta Journal of Chemical Physics, 2015, 142, pp.212443. ⟨10.1063/1.4921016⟩ Article dans une revue hal-01234570v1
	Spectral lineshapes in nonlinear electronic spectroscopy Artur Nenov , Angelo Giussani , Benjamin P. Fingerhut , Ivan Rivalta , Elise Dumont Physical Chemistry Chemical Physics, 2015, 17 (46), pp.30925-30936. ⟨10.1039/c5cp01167a⟩ Article dans une revue hal-01246263v1
	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 Rivalta Frontiers in Medicinal Chemistry, 2015, 3, pp.29. ⟨10.3389/fchem.2015.00029⟩ Article dans une revue hal-01234575v1
	Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations Artur Nenov , Javier Segarra-Martí , Angelo Giussani , Irene Conti , Ivan Rivalta Faraday Discussions, 2015, 177, pp.345-362. ⟨10.1039/c4fd00175c⟩ Article dans une revue hal-01234546v1
	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
	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 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
	Modelling Time-Resolved Two-Dimensional Electronic Spectroscopy of the Primary Photoisomerization Event in Rhodopsin Ivan Rivalta , Artur Nenov , Oliver Weingart , Giulio Cerullo , Marco Garavelli 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 Mukamel ChemPhysChem, 2014, 15 (15), pp.3282-3290. ⟨10.1002/Cphc.201402374⟩ Article dans une revue hal-01121377v1
	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

	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

	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

Ivan Rivalta

Présentation

Publications

Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Connected Component Analysis of Dynamical Perturbation Contact Networks

Insight on Chirality Encoding from Small Thiolated Molecule to Plasmonic Au@Ag and Au@Au Nanoparticles

Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis

Sodium diffusion in ionic liquid-based electrolytes for Na-ion batteries: the effect of polarizable force fields

Detecting Dissociation Dynamics of Phosphorus Molecular Ions by Atom Probe Tomography

Allostery in Its Many Disguises: From Theory to Applications

Exploring Allosteric Pathways of a V-Type Enzyme with Dynamical Perturbation Networks

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy

Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy

Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols

Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’, ‘regulating’, and ‘locking’ the catalytic HNH domain

UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level

Ultrafast Carotenoid to Retinal Energy Transfer in Xanthorhodopsin Revealed by the Combination of Transient Absorption and Two-Dimensional Electronic Spectroscopy

Eigenvector centrality for characterization of protein allosteric pathways

COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations

Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone

The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations

Fine Tuning of Retinal Photoinduced Decay in Solution

Characterization of Protein Tyrosine Phosphatase 1B Inhibition by Chlorogenic Acid and Cichoric Acid

Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9

Allosteric Pathways in the PPARγ-RXRα nuclear receptor complex

Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment

Allosteric Communication Disrupted by a Small Molecule Binding to the Imidazole Glycerol Phosphate Synthase Protein–Protein Interface

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Dissecting Dynamic Allosteric Pathways Using Chemically Related Small-Molecule Activators

Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra

Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back

Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions: A First-Principles Study

Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol

Triplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex: Functional Role of the Carboxylate Buffer

Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

Spectral lineshapes in nonlinear electronic spectroscopy

Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate

Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations

Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian

Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach

Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles

Modelling retinal chromophores photoisomerization: from minimal models in vacuo to ultimate bidimensional spectroscopy in rhodopsins

Modelling Time-Resolved Two-Dimensional Electronic Spectroscopy of the Primary Photoisomerization Event in Rhodopsin

Tracking Conformational Dynamics of Polypeptides by Nonlinear Electronic Spectroscopy of Aromatic Residues: A First-Principles Simulation Study

Facile Ecofriendly Synthesis of Monastrol and Its Structural Isomers via Biginelli Reaction

Mechanistic Study of selective Electrochemical Reduction of Hydroxymethyl Furfural using Grand-Canonical DFT

Na+ diffusion in IL-based electrolytes for Na-ion batteries: the effect of polarizable force fields

Research activities on solar fuels in the laboratoy of Chemistry of ENS Lyon – Group of Theoretical Chemistry

On density based indexes developed to understand charge transfer transitions