List of works - Ivan Rivalta

A theoretical study of ethylene dehydrogenation by bare Niobium atom and cation

scholarly article by Ivan Rivalta et al published April 2006 in Computational and Theoretical Chemistry

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

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

scientific article published in December 2005

Activation of Methane by the Iron Dimer Cation. A Theoretical Study

scientific article published on 01 November 2006

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

scientific article published on 20 April 2009

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

scientific article

Allosteric Pathways in the PPARγ-RXRα nuclear receptor complex

scientific article published on 29 January 2016

Allosteric pathways in imidazole glycerol phosphate synthase

scientific article

Allostery in Its Many Disguises: From Theory to Applications

scientific article published on 07 February 2019

Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations

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

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

scientific article published on 03 September 2018

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

scientific article

Characterization of an amorphous iridium water-oxidation catalyst electrodeposited from organometallic precursors.

scientific article published on 5 February 2013

Computational Studies of the Oxygen-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes for Renewable Energy Applications

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

scientific article

Decrypting the Information Exchange Pathways across the Spliceosome Machinery

scientific article published on 10 April 2020

Detecting Dissociation Dynamics of Phosphorus Molecular Ions by Atom Probe Tomography

scientific article published on 21 December 2020

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

scientific article

Dissecting Dynamic Allosteric Pathways Using Chemically Related Small-Molecule Activators.

scientific article published on 20 May 2016

Eigenvector centrality for characterization of protein allosteric pathways

scientific article published on 10 December 2018

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

scientific article published on 15 May 2013

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

scientific article published on March 2015

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

scientific article published on 15 April 2019

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

article published in 2014

Fine Tuning of Retinal Photoinduced Decay in Solution

scientific article published on 30 August 2017

First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

scientific article published on 30 June 2020

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

Key role of the REC lobe during CRISPR-Cas9 activation by 'sensing', 'regulating', and 'locking' the catalytic HNH domain

scientific article published on 03 August 2018

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

scientific article published on 01 January 2006

Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine

scientific article published on 01 December 2019

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

scientific article published on June 2015

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

scientific article published on 02 April 2014

Modelling time-resolved two-dimensional electronic spectroscopy of the primary photoisomerization event in rhodopsin

scientific article

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

scientific article (publication date: 12 November 2015)

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

scientific article published on 26 April 2016

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

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

Oxomanganese complexes for natural and artificial photosynthesis

scientific article published on 3 April 2012

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

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

scientific article published in January 2015

Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9.

scientific article published on 2 August 2017

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

scientific article

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

scientific article published on 3 April 2018

S1-state model of the O2-evolving complex of photosystem II

scientific article published on 27 June 2011

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

Solution NMR and computational methods for understanding protein allostery

scientific article published on 12 March 2013

Spectral lineshapes in nonlinear electronic spectroscopy

scientific article published on 18 June 2015

Spectral tuning of ultraviolet cone pigments: an interhelical lock mechanism

scientific article

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

Structural Studies of Oxomanganese Complexes for Water Oxidation Catalysis

Structural-functional role of chloride in photosystem II

scientific article published on 27 June 2011

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

scientific article published on 19 August 2019

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

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

scientific article published on 31 January 2018

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

scientific article published on 20 February 2009

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

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

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

The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes

scholarly article by Monica Leopoldini et al published 6 February 2007 in Theoretical Chemistry Accounts

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

scientific article published on August 2008

Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols

scientific article published on 30 July 2018

Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation

scholarly article by M. C. Michelini et al published 29 February 2008 in Theoretical Chemistry Accounts

Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy

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

scientific article

Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy

scientific article published on February 2015

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

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

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

scientific article published on August 2015

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

scientific article published on 23 January 2018

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

scientific article published on 20 February 2018

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

List of works by Ivan Rivalta

A theoretical study of ethylene dehydrogenation by bare Niobium atom and cation

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

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

Activation of Methane by the Iron Dimer Cation. A Theoretical Study

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

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

Allosteric Pathways in the PPARγ-RXRα nuclear receptor complex

Allosteric pathways in imidazole glycerol phosphate synthase

Allostery in Its Many Disguises: From Theory to Applications

Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations

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

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

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

Characterization of an amorphous iridium water-oxidation catalyst electrodeposited from organometallic precursors.

Computational Studies of the Oxygen-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes for Renewable Energy Applications

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

Decrypting the Information Exchange Pathways across the Spliceosome Machinery

Detecting Dissociation Dynamics of Phosphorus Molecular Ions by Atom Probe Tomography

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

Dissecting Dynamic Allosteric Pathways Using Chemically Related Small-Molecule Activators.

Eigenvector centrality for characterization of protein allosteric pathways

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

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

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

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

Fine Tuning of Retinal Photoinduced Decay in Solution

First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

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

Key role of the REC lobe during CRISPR-Cas9 activation by 'sensing', 'regulating', and 'locking' the catalytic HNH domain

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

Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine

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

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

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

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

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

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

Oxomanganese complexes for natural and artificial photosynthesis

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

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

Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9.

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

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

S1-state model of the O2-evolving complex of photosystem II

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

Solution NMR and computational methods for understanding protein allostery

Spectral lineshapes in nonlinear electronic spectroscopy

Spectral tuning of ultraviolet cone pigments: an interhelical lock mechanism

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

Structural Studies of Oxomanganese Complexes for Water Oxidation Catalysis

Structural-functional role of chloride in photosystem II

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

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

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

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

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

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

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

The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes

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

Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols

Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation

Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy

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

Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy

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

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

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

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

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

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