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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
Article dans une revue
hal-04304606v1
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni
,
Ignacio Fdez. Galván
,
Ali Alavi
,
Flavia Aleotti
,
Francesco Aquilante
Article dans une revue
hal-04273607v1
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Connected Component Analysis of Dynamical Perturbation Contact Networks
Aria Gheeraert
,
Claire Lesieur
,
Victor S Batista
,
Laurent Vuillon
,
Ivan Rivalta
Article dans une revue
hal-04278363v1
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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
Article dans une revue
hal-03560419v1
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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
Article dans une revue
hal-03708020v1
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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
Article dans une revue
hal-02938881v1
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Detecting Dissociation Dynamics of Phosphorus Molecular Ions by Atom Probe Tomography
Enrico Di Russo
,
Ivan Blum
,
Ivan Rivalta
,
Jonathan Houard
,
Gérald da Costa
Article dans une revue
hal-03120561v1
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Allostery in Its Many Disguises: From Theory to Applications
Shoshana J. Wodak
,
Emanuele Paci
,
Nikolay Dokholyan
,
Igor Berezovsky
,
Amnon Horovitz
Article dans une revue
hal-02388649v1
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Exploring Allosteric Pathways of a V-Type Enzyme with Dynamical Perturbation Networks
Aria Gheeraert
,
Lorenza Pacini
,
Victor Batista
,
Laurent Vuillon
,
Claire Lesieur
Article dans une revue
hal-02134286v1
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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
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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
Article dans une revue
hal-01889522v1
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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
Article dans une revue
hal-01896120v1
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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
Article dans une revue
hal-01889518v1
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The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations
Javier Segarra-Martí
,
Ana Pepino
,
Artur Nenov
,
Shaul Mukamel
,
Marco Garavelli
Article dans une revue
hal-01889560v1
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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
Article dans une revue
hal-02184642v1
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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
Article dans une revue
cea-01894479v1
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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
Article dans une revue
hal-01889513v1
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Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols
Samira Gholami
,
Artur Nenov
,
Ivan Rivalta
,
Marco Bocola
,
A. Khalegh Bordbar
Article dans une revue
hal-01889572v1
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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
Article dans une revue
hal-02142618v1
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Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy
Javier Segarra-Martí
,
Shaul Mukamel
,
Marco Garavelli
,
Artur Nenov
,
Ivan Rivalta
Article dans une revue
hal-01889564v1
|
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Fine Tuning of Retinal Photoinduced Decay in Solution
Ivan Rivalta
Article dans une revue
hal-01639035v1
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Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9
Giulia Palermo
,
Clarisse Ricci
,
Amendra Fernando
,
Rajshekhar Basak
,
Martin Jinek
Article dans une revue
hal-01889551v1
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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
Article dans une revue
hal-01639040v1
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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
Article dans une revue
hal-01409053v1
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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
Article dans une revue
hal-01639041v1
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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
Article dans une revue
hal-01639028v1
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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
Article dans une revue
hal-01639033v1
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Dissecting Dynamic Allosteric Pathways Using Chemically Related Small-Molecule Activators
Ivan Rivalta
,
George p. Lisi
,
Gregory a. Manley
,
Heidi Hendrickson
,
Victor s. Batista
Article dans une revue
hal-01639042v1
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Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra
Ivan Rivalta
,
Angelo Giussani
,
Javier Segarra-Martí
,
Artur Nenov
,
Alessandra Tolomelli
Article dans une revue
hal-01639030v1
|
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Allosteric Pathways in the PPARγ-RXRα nuclear receptor complex
Ivan Rivalta
,
Clarisse Ricci
,
Rodrigo L. Silveira
,
Victor S. Batista
,
Munir S. Skaf
Article dans une revue
hal-01639022v1
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Spectral lineshapes in nonlinear electronic spectroscopy
Artur Nenov
,
Angelo Giussani
,
Benjamin P. Fingerhut
,
Ivan Rivalta
,
Elise Dumont
Article dans une revue
hal-01246263v1
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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
Article dans une revue
hal-01234593v1
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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
Article dans une revue
hal-01234570v1
|
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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
Article dans une revue
hal-01235924v1
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Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol
Artur Nenov
,
Shaul Mukamel
,
Marco Garavelli
,
Ivan Rivalta
Article dans une revue
hal-01234566v1
|
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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
Article dans une revue
hal-01234575v1
|
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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
Article dans une revue
hal-01234546v1
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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
Article dans une revue
hal-01234547v1
|
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Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach
Ivan Rivalta
,
Artur Nenov
,
Giulio Cerullo
,
Shaul Mukamel
,
Marco Garavelli
Article dans une revue
hal-01896763v1
|
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Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles
Artur Nenov
,
Ivan Rivalta
,
Shaul Mukamel
,
Marco Garavelli
Article dans une revue
hal-01121379v1
|
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Modelling retinal chromophores photoisomerization: from minimal models in vacuo to ultimate bidimensional spectroscopy in rhodopsins
Ivan Rivalta
,
Artur Nenov
,
Marco Garavelli
Article dans une revue
hal-01121384v1
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Modelling Time-Resolved Two-Dimensional Electronic Spectroscopy of the Primary Photoisomerization Event in Rhodopsin
Ivan Rivalta
,
Artur Nenov
,
Oliver Weingart
,
Giulio Cerullo
,
Marco Garavelli
Article dans une revue
hal-01121386v1
|
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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
Article dans une revue
hal-01121377v1
|
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Facile Ecofriendly Synthesis of Monastrol and Its Structural Isomers via Biginelli Reaction
Manuela Oliverio
,
Paola Costanzo
,
Monica Nardi
,
Ivan Rivalta
,
Antonio Procopio
Article dans une revue
hal-01121382v1
|
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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
Article dans une revue
hal-01121378v1
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