Lista de obras - Leonardo Guidoni - Dominio Público Uruguay

A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II.

artículo científico publicado en 2017

Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin.

artículo científico publicado en 2014

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo ⬇️

scientific article published on 01 April 2015

Asymmetric environmental effects on the structure and vibrations of cis-[Pt(NH3)2Cl2] in condensed phases

artículo científico publicado en 2014

Atomistic Texture of Amorphous Manganese Oxides for Electrochemical Water Splitting Revealed by Ab Initio Calculations Combined with X-ray Spectroscopy.

artículo científico publicado en 2015

Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches

artículo científico publicado en 2011

Characterization of the Sr(2+)- and Cd(2+)-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations

artículo científico publicado en 2015

Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study.

artículo científico publicado en 2009

Complexation of halide ions to tyrosine: role of non-covalent interactions evidenced by IRMPD spectroscopy

artículo científico publicado en 2018

Contact Ion Pairs on a Protonated Azamacrocycle: the Role of the Anion Basicity

scientific article published on 07 January 2016

Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamics

artículo científico publicado en 2010

Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study

artículo científico publicado en 2008

Developing Improved Charge Sets for the Modeling of the KcsA K(+) Channel Using QM/MM Electrostatic Potentials

artículo científico publicado en 2009

Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach

artículo científico publicado en 2008

Dynamics of the Special Pair of Chlorophylls of Photosystem II.

artículo científico publicado en 2015

Early steps of the intramolecular signal transduction in rhodopsin explored by molecular dynamics simulations

artículo científico publicado en 2002

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin

artículo científico publicado en 2011

Evolution from S3 to S4 state of the oxygen evolving complex in Photosystem II monitored by QM/MM dynamics.

artículo científico publicado en 2018

Experimental and theoretical study of intramolecular exchange in Ir2Rh2(CO)12 and Ir4(CO)11(micro-SO2).

artículo científico publicado en 2004

Fermi resonance as a tool for probing peridinin environment

article

Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo.

artículo científico publicado en 2016

Green oxidation catalysts: computational design of high-efficiency models of galactose oxidase

artículo científico publicado en 2004

Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics.

artículo científico publicado en 2015

H/D Isotope Effects Reveal Factors Controlling Catalytic Activity in Co-Based Oxides for Water Oxidation

scientific article published on 06 February 2019

Hidden Hydration Structure of Halide Ions: an Insight into the Importance of Lone Pairs

artículo científico publicado en 2015

Hydration properties of the bromide aqua ion: the interplay of first principle and classical molecular dynamics, and X-ray absorption spectroscopy.

artículo científico publicado en 2010

Hydration structure of the quaternary ammonium cations

scientific article published on 28 October 2010

IRMPD spectroscopy and quantum chemistry calculations on mono- and bi-metallic complexes of acetylacetonate ligands with aluminum, iron, and ruthenium ions

artículo científico publicado en 2020

Impact of molecular flexibility on the site energy shift of chlorophylls in Photosystem II.

artículo científico publicado en 2017

Improved Accuracy on Noisy Devices by Nonunitary Variational Quantum Eigensolver for Chemistry Applications

artículo científico publicado en 2021

Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

artículo científico publicado en 2014

Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals

scientific article published on 01 September 2012

Mechanism of Oxygen Evolution and Mn<sub>4</sub>CaO<sub>5</sub> Cluster Restoration in the Natural Water-Oxidizing Catalyst

artículo científico publicado en 2021

Mechanism of Water Delivery to the Active Site of Photosystem II along the S(2) to S(3) Transition

artículo científico publicado en 2016

Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne

artículo científico publicado en 2012

Molecular Modelling and Simulations of Light‐Harvesting Decanuclear Ru‐Based Dendrimers for Artificial Photosynthesis

artículo científico publicado en 2021

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

artículo científico publicado en 2013

Molecular Vibrations of an Oxygen-Evolving Complex and Its Synthetic Mimic

artículo científico publicado en 2019

Molecular dynamics simulation unveils the conformational flexibility of the interdomain linker in the bacterial transcriptional regulator GabR from Bacillus subtilis bound to pyridoxal 5'-phosphate

artículo científico publicado en 2017

Multiple Steering Molecular Dynamics Applied to Water Exchange at Alkali Ions

On the comparison between differential vibrational spectroscopy spectra and theoretical data in the carboxyl region of photosystem II

scientific article published on 01 May 2019

One-Electron Oxidation of Methionine-Containing Dipeptides of Reverse Sequence: Sulfur versus Sulfoxide Characterized by IRMPD Spectroscopy and Static and Dynamics DFT Simulations

artículo científico publicado en 2017

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

artículo científico publicado en 2012

Overcoming the inadequacy of X-ray powder diffraction in reliable hydrogen location with the aid of first principles calculations: crystal structure determination of orotaldehyde monohydrate.

artículo científico publicado en 2009

Pathway for Mn-cluster oxidation by tyrosine-Z in the S2 state of photosystem II.

artículo científico publicado en 2014

Pivotal role of the redox-active tyrosine in driving the water splitting catalyzed by photosystem II

scientific article published on 06 December 2019

Polarization effects and charge transfer in the KcsA potassium channel

artículo científico publicado en 2006

Potassium and sodium binding to the outer mouth of the K+ channel

scientific article published on 01 July 1999

Potassium permeation through the KcsA channel: a density functional study

artículo científico publicado en 2002

Properties of reactive oxygen species by quantum Monte Carlo ⬇️

artículo científico publicado en 2014

Protein Field Effect on the Dark State of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo/Molecular Mechanics.

artículo científico publicado en 2013

Protonated Hexaazamacrocycles as Selective K(+) Receptors

artículo científico publicado en 2015

Protonation of the chromophore in the photoactive yellow protein

artículo científico publicado en 2007

Protonation states in a cobalt-oxide catalyst for water oxidation: fine comparison of ab initio molecular dynamics and X-ray absorption spectroscopy results

artículo científico publicado en 2011

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

artículo científico publicado en 2015

Quantum Monte Carlo study of the Retinal Minimal Model C5H6NH2+.

artículo científico publicado en 2012

Reaction pathways by quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene

artículo científico publicado en 2012

Reaction pathways for oxygen evolution promoted by cobalt catalyst

artículo científico publicado en 2013

Reorganization of substrate waters between the closed and open cubane conformers during the S2 to S3 transition in the oxygen evolving complex

artículo científico publicado en 2015

Role of Electron Correlation along the Water Splitting Reaction

artículo científico publicado en 2016

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics

artículo científico publicado en 2005

Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore

artículo científico publicado en 2005

Spectroscopic evidence for a gas-phase librating G-quartet-Na(+) complex

artículo científico publicado en 2014

Spin-symmetrised structures and vibrational frequencies of iron-sulfur clusters

artículo científico publicado en 2020

Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz ⬇️

artículo científico publicado en 2014

Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene

artículo científico publicado en 2012

Structural and spectroscopic properties of water around small hydrophobic solutes

artículo científico publicado en 2012

Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics.

artículo científico publicado en 2016

Tetraethylammonium binding to the outer mouth of the KcsA potassium channel: implications for ion permeation

artículo científico publicado en 2002

The S2 state of the oxygen-evolving complex of photosystem II explored by QM/MM dynamics: spin surfaces and metastable states suggest a reaction path towards the S3 state

artículo científico publicado en 2013

The effects of static correlation between spin centers in Multi-Center Transition Metal Complexes

artículo científico publicado en 2017

The impact of nitric oxide toxicity on the evolution of the glutathione transferase superfamily: a proposal for an evolutionary driving force

artículo científico publicado en 2013

The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study

artículo científico publicado en 2007

Theoretical S1 ← S0 Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green's Function Theory

artículo científico publicado en 2017

Vibrational fingerprints of the Mn4CaO5 cluster in Photosystem II by mixed quantum-classical molecular dynamics

artículo científico publicado en 2016

Vibrational signatures of S-nitrosoglutathione as gaseous, protonated species

artículo científico publicado en 2014

Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation

artículo científico publicado en 2012

Water and potassium dynamics inside the KcsA K(+) channel

artículo científico publicado en 2000

Wave Function Adapted Hamiltonians for Quantum Computing

artículo científico publicado en 2022

π-Conjugation in trans-1,3-butadiene: static and dynamical electronic correlations described through quantum Monte Carlo

scientific article published on 30 January 2015

Lista de obras de Leonardo Guidoni

A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II.

Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin.

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo ⬇️

Asymmetric environmental effects on the structure and vibrations of cis-[Pt(NH3)2Cl2] in condensed phases

Atomistic Texture of Amorphous Manganese Oxides for Electrochemical Water Splitting Revealed by Ab Initio Calculations Combined with X-ray Spectroscopy.

Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches

Characterization of the Sr(2+)- and Cd(2+)-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations

Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study.

Complexation of halide ions to tyrosine: role of non-covalent interactions evidenced by IRMPD spectroscopy

Contact Ion Pairs on a Protonated Azamacrocycle: the Role of the Anion Basicity

Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamics

Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study

Developing Improved Charge Sets for the Modeling of the KcsA K(+) Channel Using QM/MM Electrostatic Potentials

Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach

Dynamics of the Special Pair of Chlorophylls of Photosystem II.

Early steps of the intramolecular signal transduction in rhodopsin explored by molecular dynamics simulations

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin

Evolution from S3 to S4 state of the oxygen evolving complex in Photosystem II monitored by QM/MM dynamics.

Experimental and theoretical study of intramolecular exchange in Ir2Rh2(CO)12 and Ir4(CO)11(micro-SO2).

Fermi resonance as a tool for probing peridinin environment

Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo.

Green oxidation catalysts: computational design of high-efficiency models of galactose oxidase

Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics.

H/D Isotope Effects Reveal Factors Controlling Catalytic Activity in Co-Based Oxides for Water Oxidation

Hidden Hydration Structure of Halide Ions: an Insight into the Importance of Lone Pairs

Hydration properties of the bromide aqua ion: the interplay of first principle and classical molecular dynamics, and X-ray absorption spectroscopy.

Hydration structure of the quaternary ammonium cations

IRMPD spectroscopy and quantum chemistry calculations on mono- and bi-metallic complexes of acetylacetonate ligands with aluminum, iron, and ruthenium ions

Impact of molecular flexibility on the site energy shift of chlorophylls in Photosystem II.

Improved Accuracy on Noisy Devices by Nonunitary Variational Quantum Eigensolver for Chemistry Applications

Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals

Mechanism of Oxygen Evolution and Mn<sub>4</sub>CaO<sub>5</sub> Cluster Restoration in the Natural Water-Oxidizing Catalyst

Mechanism of Water Delivery to the Active Site of Photosystem II along the S(2) to S(3) Transition

Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne

Molecular Modelling and Simulations of Light‐Harvesting Decanuclear Ru‐Based Dendrimers for Artificial Photosynthesis

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

Molecular Vibrations of an Oxygen-Evolving Complex and Its Synthetic Mimic

Molecular dynamics simulation unveils the conformational flexibility of the interdomain linker in the bacterial transcriptional regulator GabR from Bacillus subtilis bound to pyridoxal 5'-phosphate

Multiple Steering Molecular Dynamics Applied to Water Exchange at Alkali Ions

On the comparison between differential vibrational spectroscopy spectra and theoretical data in the carboxyl region of photosystem II

One-Electron Oxidation of Methionine-Containing Dipeptides of Reverse Sequence: Sulfur versus Sulfoxide Characterized by IRMPD Spectroscopy and Static and Dynamics DFT Simulations

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

Overcoming the inadequacy of X-ray powder diffraction in reliable hydrogen location with the aid of first principles calculations: crystal structure determination of orotaldehyde monohydrate.

Pathway for Mn-cluster oxidation by tyrosine-Z in the S2 state of photosystem II.

Pivotal role of the redox-active tyrosine in driving the water splitting catalyzed by photosystem II

Polarization effects and charge transfer in the KcsA potassium channel

Potassium and sodium binding to the outer mouth of the K+ channel

Potassium permeation through the KcsA channel: a density functional study

Properties of reactive oxygen species by quantum Monte Carlo ⬇️

Protein Field Effect on the Dark State of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo/Molecular Mechanics.

Protonated Hexaazamacrocycles as Selective K(+) Receptors

Protonation of the chromophore in the photoactive yellow protein

Protonation states in a cobalt-oxide catalyst for water oxidation: fine comparison of ab initio molecular dynamics and X-ray absorption spectroscopy results

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

Quantum Monte Carlo study of the Retinal Minimal Model C5H6NH2+.

Reaction pathways by quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene

Reaction pathways for oxygen evolution promoted by cobalt catalyst

Reorganization of substrate waters between the closed and open cubane conformers during the S2 to S3 transition in the oxygen evolving complex

Role of Electron Correlation along the Water Splitting Reaction

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics

Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore

Spectroscopic evidence for a gas-phase librating G-quartet-Na(+) complex

Spin-symmetrised structures and vibrational frequencies of iron-sulfur clusters

Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz ⬇️

Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene

Structural and spectroscopic properties of water around small hydrophobic solutes

Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics.

Tetraethylammonium binding to the outer mouth of the KcsA potassium channel: implications for ion permeation

The S2 state of the oxygen-evolving complex of photosystem II explored by QM/MM dynamics: spin surfaces and metastable states suggest a reaction path towards the S3 state

The effects of static correlation between spin centers in Multi-Center Transition Metal Complexes

The impact of nitric oxide toxicity on the evolution of the glutathione transferase superfamily: a proposal for an evolutionary driving force

The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study

Theoretical S1 ← S0 Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green's Function Theory

Vibrational fingerprints of the Mn4CaO5 cluster in Photosystem II by mixed quantum-classical molecular dynamics

Vibrational signatures of S-nitrosoglutathione as gaseous, protonated species

Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation

Water and potassium dynamics inside the KcsA K(+) channel

Wave Function Adapted Hamiltonians for Quantum Computing