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List of works by Leonardo Guidoni

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

scientific article

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

scientific article published on 14 January 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

scientific article published on 18 September 2014

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

scientific article published on 30 July 2015

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

scientific article

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

scientific article published on 8 September 2015

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

scientific article published on 5 May 2009

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

scientific article published on 26 January 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

scientific article published on May 2010

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

scientific article published in February 2008

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

scientific article

Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach

scientific article published on 01 September 2008

Dynamics of the Special Pair of Chlorophylls of Photosystem II.

scientific article published on 21 December 2015

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

scientific article published in September 2002

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

scientific article published on 23 September 2011

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

scientific article published on 16 April 2018

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

scientific article published on 30 November 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.

scientific article published in September 2016

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

scientific article

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

scientific article

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.

scientific article published on 9 December 2015

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

scientific article published in May 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

scientific article published on 01 December 2020

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

scientific article published on 8 July 2017

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

scientific article published on 03 June 2021

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

scientific article published in February 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

scientific article published on 20 July 2021

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

scientific article published on 26 January 2016

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

scientific article published on 4 May 2012

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

scientific article published on 09 November 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

scientific article published on October 2013

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

scientific article published on 17 September 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

scientific article published on 18 December 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

scientific article

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

scientific article published on November 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.

scientific article

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

scientific article

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

scientific article published on 26 April 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

scientific article published on 01 June 2002

Properties of reactive oxygen species by quantum Monte Carlo ⬇️

scientific article published in July 2014

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

scientific article published on January 2013

Protonated Hexaazamacrocycles as Selective K(+) Receptors

scientific article published on 09 April 2015

Protonation of the chromophore in the photoactive yellow protein

scientific article published on 22 March 2007

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

scientific article published on 01 August 2011

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

scientific article

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

scientific article published on 17 July 2012

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

scientific article

Reaction pathways for oxygen evolution promoted by cobalt catalyst

scientific article

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

scientific article published on 14 October 2015

Role of Electron Correlation along the Water Splitting Reaction

scientific article published on 04 November 2016

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics

scientific article published in July 2005

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

scientific article published in September 2005

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

scientific article published on 01 December 2014

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

scientific article published on 15 July 2020

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

scientific article published on 27 February 2014

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

scientific article published on April 2012

Structural and spectroscopic properties of water around small hydrophobic solutes

scientific article published on 18 September 2012

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

scientific article published on July 2016

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

scientific article

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

scientific article

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

scientific article

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

scientific article published on 03 July 2013

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

scientific article published on 25 May 2007

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

scientific article published on 28 July 2017

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

scientific article published on 18 July 2016

Vibrational signatures of S-nitrosoglutathione as gaseous, protonated species

scientific article published on 17 October 2014

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

scientific article published on 03 October 2012

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

scientific article published in July 2000

Wave Function Adapted Hamiltonians for Quantum Computing

scientific article published on 18 January 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

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