I. Rivalta

I. Rivalta, S. Haacke, J. Léonard, 2018, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

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

G. Cerullo, M. Sheves, I. Rivalta, 2018, Chemistry.

Boosting the Guerbet Reaction: a cooperative catalytic system for the efficient bio-ethanol refinery to second-generation biofuels

I. Rivalta, F. Cavani, T. Tabanelli, 2021, Journal of Catalysis.

Electrostatic effects on proton coupled electron transfer in oxomanganese complexes inspired by the oxygen-evolving complex of photosystem II.

Mohammad M. Sultan, M. Gunner, I. Rivalta, 2013, The journal of physical chemistry. B.

Polymerization Isomerism in Co-M (M = Cu, Ag, Au) Carbonyl Clusters: Synthesis, Structures and Computational Investigation

I. Rivalta, M. Garavelli, C. Femoni, 2021, Molecules.

Theoretical Investigation of the Mechanism of Acid-Catalyzed Oxygenation of a Pd(II)-Hydride To Produce a Pd(II)-Hydroperoxide.

N. Russo, I. Rivalta, E. Sicilia, 2008, Journal of chemical theory and computation.

On the insertion mechanism of molecular oxygen into a Pd(II) H bond. Something to add

N. Russo, I. Rivalta, E. Sicilia, 2007 .

Heterometallic rhodium clusters as electron reservoirs: Chemical, electrochemical, and theoretical studies of the centered-icosahedral [Rh12E(CO)27]n- atomically precise carbonyl compounds.

I. Rivalta, C. Femoni, M. C. Iapalucci, 2021, The Journal of chemical physics.

Bimetallic Co–M (M = Cu, Ag, and Au) Carbonyl Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Structures, Computational Investigation, and Catalysis for Ammonia Borane Dehydrogenation

I. Rivalta, M. Garavelli, C. Lucarelli, 2021, Organometallics.

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

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2016, J. Comput. Chem..

Detecting Dissociation Dynamics of Phosphorus Molecular Ions by Atom Probe Tomography.

I. Rivalta, D. Blavette, F. Vurpillot, 2020, The journal of physical chemistry. A.

Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II

D. Truhlar, I. Rivalta, V. Batista, 2011 .

Decrypting the information exchange pathways across the spliceosome machinery.

L. Casalino, I. Rivalta, V. Batista, 2020, Journal of the American Chemical Society.

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

J. Andrew McCammon, Jennifer A. Doudna, Giulia Palermo, 2018, Quarterly Reviews of Biophysics.

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Clarisse G. Ricci, J. Mccammon, J. Doudna, 2018 .

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

J Andrew McCammon, Giulia Palermo, Victor S Batista, 2018, Quarterly Reviews of Biophysics.

Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy

G. Cerullo, I. Rivalta, D. Polli, 2015, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

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

Giulio Cerullo, Marco Garavelli, Shaul Mukamel, 2014, The journal of physical chemistry. B.

Spectral tuning of ultraviolet cone pigments: an interhelical lock mechanism.

J. Neitz, M. Neitz, I. Rivalta, 2013, Journal of the American Chemical Society.

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

Marco Garavelli, Artur Nenov, Ivan Rivalta, 2014, Physical chemistry chemical physics : PCCP.

Molcas 8: MOLCAS 8: New Capabilities for Multiconﬁgurational Quantum Chemical Calculations across the Periodic Table.

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2015 .

Fine Tuning of Retinal Photoinduced Decay in Solution.

I. Rivalta, M. Garavelli, S. Altavilla, 2017, The journal of physical chemistry letters.

Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols.

I. Rivalta, M. Davari, U. Schwaneberg, 2018, The journal of physical chemistry. B.

Allostery in Its Many Disguises: From Theory to Applications.

Ruth Nussinov, Ivet Bahar, Dima Kozakov, 2019, Structure.

Allosteric pathways in imidazole glycerol phosphate synthase

Mohammad M. Sultan, Victor S Batista, Mohammad M Sultan, 2012, Proceedings of the National Academy of Sciences.

Reengineering rate-limiting, millisecond enzyme motions by introduction of an unnatural amino acid.

J. P. Loria, I. Rivalta, V. Batista, 2011, Biophysical journal.

Eigenvector centrality for characterization of protein allosteric pathways

Christian F. A. Negre, Victor S. Batista, Heidi P. Hendrickson, 2017, Proceedings of the National Academy of Sciences.

Photo-Active Biological Molecular Materials: From Photoinduced Dynamics to Transient Electronic Spectroscopies

I. Rivalta, M. Garavelli, A. Nenov, 2020 .

Atomic configurations of Pd atoms in PdAu(1 1 1) and PdAu(1 0 0) surface alloys: Ab initio density functional calculations

N. Russo, I. Rivalta, E. Sicilia, 2009 .

Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy

S. Mukamel, I. Rivalta, M. Garavelli, 2018, Topics in Current Chemistry.

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

S. Mukamel, I. Rivalta, M. Garavelli, 2016, Theoretical Chemistry Accounts.

Ternary Complex Formation and Photoactivation of a Photoenzyme Results in Altered Protein Dynamics.

I. Rivalta, M. Davari, U. Schwaneberg, 2019, The journal of physical chemistry. B.

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

Michele Pavone, C. Gerbaldi, I. Rivalta, 2020, Physical chemistry chemical physics : PCCP.

Two-dimensional UV spectroscopy: a new insight into the structure and dynamics of biomolecules

S. Mukamel, C. Manzoni, G. Cerullo, 2019, Chemical Science.

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

S. Mukamel, I. Rivalta, M. Garavelli, 2018, Theoretical Chemistry Accounts.

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

S. Mukamel, I. Rivalta, M. Garavelli, 2015, Journal of chemical theory and computation.

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

Giulio Cerullo, Marco Garavelli, Shaul Mukamel, 2015, The Journal of chemical physics.

Adsorption of Ethylene, Vinyl, Acetic Acid, and Acetate Species on PdAu(111) and PdAu(100) Surface Alloys: A Cluster Model Study.

N. Russo, I. Rivalta, E. Sicilia, 2009, Journal of chemical theory and computation.

Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: a first-principles simulation study.

Giulio Cerullo, Marco Garavelli, Shaul Mukamel, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Influence of stabilisers on the catalytic activity of supported Au colloidal nanoparticles for the liquid phase oxidation of glucose to glucaric acid: understanding the catalyst performance from NMR relaxation and computational studies

I. Rivalta, N. Dimitratos, F. Cavani, 2023, Green Chemistry.

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

S. Mukamel, D. Roca‐Sanjuán, A. Voityuk, 2016, Chemistry.

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

S. Mukamel, I. Rivalta, É. Dumont, 2015, Faraday discussions.

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

I. Rivalta, S. Höfinger, É. Dumont, 2015, Physical chemistry chemical physics : PCCP.

The recognition of a new pathway for the reaction of molecular oxygen with a Pd(II)-hydride to produce a Pd(II)-hydroperoxide

N. Russo, I. Rivalta, E. Sicilia, 2008 .

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

Heidi P. Hendrickson, J. P. Loria, I. Rivalta, 2017, Biochemistry.

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

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

Ab Initio Simulations of Two-Dimensional Electronic Spectra: The SOS//QM/MM Approach

Giulio Cerullo, Marco Garavelli, Shaul Mukamel, 2014 .

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

Marco Garavelli, Irina Dokukina, Oliver Weingart, 2018, Journal of Molecular Modeling.

Eigenvector centrality for characterization of protein allosteric pathways

Heidi P. Hendrickson, J. P. Loria, I. Rivalta, 2017, Proceedings of the National Academy of Sciences.

The influence of surface oxygen and hydroxyl groups on the dehydrogenation of ethylene on PdAu surface alloys. A theoretical cluster model study

N. Russo, I. Rivalta, E. Sicilia, 2010 .

The geometric effect in palladium-gold catalysis. Is the coupling the rate-determining step in the vinyl-acetate synthesis?

N. Russo, I. Rivalta, E. Sicilia, 2009, Chemical communications.

Pd, Rh, Ir and Pt adsorption on gold: A theoretical study of different surfaces

N. Russo, I. Rivalta, E. Sicilia, 2007 .

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

S. Mukamel, I. Rivalta, M. Garavelli, 2017, Faraday discussions.

Carbon dioxide reduction mechanism on Ru-based electrocatalysts [Ru(bpy)2(CO)2]2+: insights from first-principles theory

I. Rivalta, C. M. Araujo, D. Ivashchenko, 2021, Sustainable Energy & Fuels.

Electrostatic E ff ects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II

Mohammad M. Sultan, M. Gunner, I. Rivalta, 2013 .

Structural Studies of Oxomanganese Complexes for Water Oxidation Catalysis

I. Rivalta, V. Batista, G. Brudvig, 2014 .

Characterizing Counterion-Dependent Aggregation of Rhodamine B by Classical Molecular Dynamics Simulations

I. Rivalta, A. Klymchenko, L. Muccioli, 2023, Molecules.

Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739

L. Vuillon, I. Rivalta, C. Estarellas, 2021, Frontiers in Molecular Biosciences.

Interaction of CO with PdAu(111) and PdAu(100) Bimetallic Surfaces : A Theoretical Cluster Model Study

N. Russo, I. Rivalta, E. Sicilia, 2008 .

Ab Initio Simulations of Two-Dimensional Electronic Spectra: The SOS//QM/MM Approach 2DES spectra based on accurate characterization of the electronic structure of multichromophoric systems is crucial. Ab initio quatum chemistry

S. Mukamel, G. Cerullo, I. Rivalta, 2013 .

Effect of Capping Ligands for the Synthesis of Gold Nanoparticles and on the Catalytic Performance for the Oxidation of 5-Hydroxymethyl-2-furfural

I. Rivalta, N. Dimitratos, S. Albonetti, 2023, Catalysts.

Two State Reactivity Paradigm in Catalysis. The Example of XH (X = O, N, C) and CC Bonds Activation Mediated by Transition Metal Compounds

I. Rivalta, E. Sicilia, M. C. Michelini, 2008 .

S 1-State Model of the O 2-Evolving Complex of Photosystem II

I. Rivalta, V. Batista, N. Kamiya, 2011 .

Community Network Analysis of Allosteric Proteins.

Ivan Rivalta, Victor S Batista, I. Rivalta, 2020, Methods in molecular biology.

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

I. Rivalta, M. Garavelli, J. Segarra‐Martí, 2016, Theoretical Chemistry Accounts.

Acetylene cyclotrimerization by early second-row transition metals in the gas phase. A theoretical study.

N. Russo, I. Rivalta, E. Sicilia, 2005, Inorganic chemistry.

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

Heidi P. Hendrickson, J. P. Loria, I. Rivalta, 2017, Biochemistry.

Eigenvector centrality for characterization of protein allosteric pathways

Heidi P. Hendrickson, J. P. Loria, I. Rivalta, 2017, Proceedings of the National Academy of Sciences.

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

S. Mukamel, I. Rivalta, É. Dumont, 2015, Faraday discussions.

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

I. Rivalta, S. Höfinger, É. Dumont, 2015, Physical chemistry chemical physics : PCCP.

Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: a first-principles simulation study.

S. Mukamel, G. Cerullo, I. Rivalta, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase

J. P. Loria, I. Rivalta, F. Tofoleanu, 2023, Nature communications.

The Heat is On: Temperature Increase Mimics Allosteric Signaling in Imidazole-Glycerol Phosphate Synthase

B. Brooks, J. P. Loria, I. Rivalta, 2022 .

The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter

I. Rivalta, A. Hassanali, G. K. Kaminski Schierle, 2023, Nature communications.

Distinct Allosteric Pathways in Imidazole Glycerol Phosphate Synthase from Yeast and Bacteria.

I. Rivalta, F. Maschietto, Aria Gheeraert, 2021, Biophysical journal.

Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct

M. Sheves, I. Rivalta, M. Garavelli, 2024, Nature communications.

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

S. Mukamel, I. Rivalta, M. Garavelli, 2014 .

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

Giulio Cerullo, Marco Garavelli, Shaul Mukamel, 2014, The journal of physical chemistry letters.

Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM

I. Rivalta, M. Garavelli, B. Maryasin, 2024, J. Comput. Chem..

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

Clarisse G. Ricci, J. Doudna, M. Jinek, 2018, Quarterly Reviews of Biophysics.

Methane activation by chromium oxide cations in the gas phase: A theoretical study

Nino Russo, Emilia Sicilia, Ivan Rivalta, 2006, J. Comput. Chem..

UvA-DARE (Digital Academic Repository) Allostery in Its Many Disguises: From Theory to Applications

S. Wodak, M. Wyart, Chung-Jung Tsai, 2022 .