L. Guidoni

发表

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

S. Sorella, Matteo Barborini, L. Guidoni, 2012, Journal of chemical theory and computation.

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

Pauline J Ollitrault, P. Barkoutsos, I. Tavernelli, 2021, Journal of chemical theory and computation.

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

G. Laurenczy, L. Guidoni, Z. Béni, 2005 .

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

Olga Chernomor, Emanuele Coccia, Leonardo Guidoni, 2012, Journal of chemical theory and computation.

Polarization effects and charge transfer in the KcsA potassium channel.

Ursula Rothlisberger, Matteo Dal Peraro, Paolo Carloni, 2006, Biophysical chemistry.

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

V. Torre, P. Carloni, L. Guidoni, 1999, Biochemistry.

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

M. Olivucci, Andrea Zen, S. Gozem, 2015, Journal of chemical theory and computation.

The Impact of Nitric Oxide Toxicity on the Evolution of the Glutathione Transferase Superfamily

E. Del Grosso, M. Parker, A. Bocedi, 2013, The Journal of Biological Chemistry.

Molecular dynamics of an asymmetric form of GabR, a bacterial transcriptional regulator.

S. Pascarella, L. Guidoni, Mario Frezzini, 2020, Biophysical chemistry.

Conformational transitions induced by γ-amino butyrate binding in GabR, a bacterial transcriptional regulator

S. Pascarella, L. Guidoni, Mario Frezzini, 2019, Scientific Reports.

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

S. Pascarella, L. Guidoni, T. Milano, 2017, PloS one.

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

Ye Luo, Andrea Zen, S. Sorella, 2013, Journal of chemical theory and computation.

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

M. Crestoni, S. Fornarini, D. Scuderi, 2018, Physical chemistry chemical physics : PCCP.

Vibrational signatures of S-nitrosoglutathione as gaseous, protonated species.

M. Crestoni, S. Fornarini, D. Scuderi, 2014, The journal of physical chemistry. B.

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces.

Andrea Zen, L. Guidoni, D. Zhelyazov, 2012, Journal of chemical theory and computation.

Structural and dynamical characterization of the S4 state of the Kok-Joliot’s cycle by means of QM/MM Molecular Dynamics Simulations

L. Guidoni, Daniele Narzi, Matteo Capone, 2020, Chemical Physics Letters.

Evolution from S3 to S4 States of the Oxygen-Evolving Complex in Photosystem II Monitored by Quantum Mechanics/Molecular Mechanics (QM/MM) Dynamics.

L. Guidoni, D. Bovi, Daniele Narzi, 2018, Chemistry.

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

L. Guidoni, G. Mattioli, D. Bovi, 2017, Chemistry.

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

L. Guidoni, D. Bovi, Daniele Narzi, 2016, The journal of physical chemistry letters.

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

L. Guidoni, D. Bovi, Daniele Narzi, 2014, Proceedings of the National Academy of Sciences.

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

Matteo Barborini, L. Guidoni, 2016, The Journal of chemical physics.

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

Matteo Barborini, L. Guidoni, 2012, The Journal of chemical physics.

Hybrid QM/MM Car—Parrinello Simulations of Catalytic and Enzymatic Reactions

A. Laio, S. Piana, J. VandeVondele, 2010 .

Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study

C. Sadun, L. Guidoni, L. Gontrani, 2013, Structural Chemistry.

Mechanism of Oxygen Evolution and Mn4CaO5 Cluster Restoration in the Natural Water-Oxidizing Catalyst.

L. Guidoni, Daniele Narzi, Matteo Capone, 2021, Biochemistry.

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

L. Guidoni, Daniele Narzi, Matteo Capone, 2019, Physiologia plantarum.

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

E. Coccia, L. Guidoni, Daniele Narzi, 2017, Biophysical chemistry.

Phase separation in the two-dimensional Hubbard model: A fixed-node quantum Monte Carlo study

L. Guidoni, M. Capone, G. B. Bachelet, 1998, cond-mat/9801299.

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

Matteo Barborini, L. Guidoni, 2015, Journal of chemical theory and computation.

Extended wavefunctions for the Variational Quantum Eigensolver

Pauline J Ollitrault, P. Barkoutsos, I. Tavernelli, 2019, Quantum Information and Measurement (QIM) V: Quantum Technologies.

Electronic Supplementary Information

M. Risch, H. Dau, L. Guidoni, 2004 .

QM/MM Study of Rhodopsin

U. Rothlisberger, U. Röhrig, L. Guidoni, 2003 .

Time-resolved stimulated emission spectroscopy in the ultrashort domain through pump–probe experiments

A. Paladini, A. Santagata, L. Guidoni, 2007 .

Role of Electron Correlation along the Water Splitting Reaction.

E. Coccia, Matteo Barborini, L. Guidoni, 2016, Journal of chemical theory and computation.

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

D. Varsano, E. Coccia, L. Guidoni, 2014, Journal of chemical theory and computation.

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

Matteo Barborini, L. Guidoni, 2015, Journal of chemical theory and computation.

Fermi resonance as a tool for probing peridinin environment.

L. Guidoni, R. Spezia, R. Vuilleumier, 2014, The journal of physical chemistry. B.

Molecular dynamics simulations and kinetic measurements provide insights into the structural requirements of substrate size-dependent specificity of oligogalacturonide oxidase 1 (OGOX1).

M. Benedetti, L. Guidoni, B. Mattei, 2022, Plant physiology and biochemistry : PPB.

Hybrid Car-Parrinello/molecular mechanics modelling of transition metal complexes: Structure, dynamics and reactivity

S. Piana, U. Rothlisberger, P. Maurer, 2002 .

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

L. Guidoni, D. Bovi, 2012, The Journal of chemical physics.

The origin of the chemoselectivity in the Cp2TiCl2/MAO catalyst for the polymerization of 1,3-butadiene explored by Density Functional Theory

L. Guidoni, Giuseppe Leone, G. Ricci, 2014 .

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

C. Fraschetti, A. Filippi, M. Crestoni, 2016, Journal of The American Society for Mass Spectrometry.

Protonated Hexaazamacrocycles as Selective K+ Receptors

C. Fraschetti, A. Filippi, M. Crestoni, 2015, Journal of The American Society for Mass Spectrometry.

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

M. Crestoni, D. Scuderi, L. Guidoni, 2017, The journal of physical chemistry. B.

The interaction of histone H3 with histone H4 and with other histones studied by 19F nuclear magnetic resonance.

F. Podo, J. Palau, P. Temussi, 1977, Biochimica et biophysica acta.

Structural and spectroscopic properties of water around small hydrophobic solutes.

F. Sterpone, L. Guidoni, M. Montagna, 2012, The journal of physical chemistry. B.

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

L. Guidoni, L. Tanzi, F. Ramondo, 2012, The journal of physical chemistry. A.

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

Mohammad Reza Mohammadi, H. Dau, L. Guidoni, 2019, Journal of the American Chemical Society.

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

L. Guidoni, D. Bovi, Daniele Narzi, 2015, Biochemistry.

Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations

L. Guidoni, D. Bovi, Daniele Narzi, 2015 .

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

A. Laio, J. VandeVondele, U. Rothlisberger, 2008, Proteins.

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

Ursula Rothlisberger, Leonardo Guidoni, U. Rothlisberger, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

A molecular spring for vision.

Alessandro Laio, Ursula Rothlisberger, Leonardo Guidoni, 2004, Journal of the American Chemical Society.

Theoretical optical spectroscopy of complex systems

F. Bechstedt, A. M. Conte, O. Pulci, 2013 .

Many-body study of the photoisomerization of the minimal model of the retinal protonated Schiff base

Leonardo Guidoni, Olivia Pulci, A. M. Conte, 2011 .

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

B. Chazallon, L. Guidoni, R. Spezia, 2011, Physical chemistry chemical physics : PCCP.

QM/MM Simulation of the First Step of Vision

A. Laio, U. Rothlisberger, U. Röhrig, 2005 .

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

D. Varsano, Matteo Barborini, L. Guidoni, 2014, The Journal of chemical physics.

Protonated pyrimidine nucleosides probed by IRMPD spectroscopy

C. Fraschetti, A. Filippi, L. Guidoni, 2013 .

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

L. Guidoni, Daniele Narzi, Matteo Capone, 2019, Physical chemistry chemical physics : PCCP.

Properties of reactive oxygen species by quantum Monte Carlo.

B. Trout, Andrea Zen, L. Guidoni, 2014, The Journal of chemical physics.

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

D. Varsano, E. Coccia, L. Guidoni, 2017, Journal of chemical theory and computation.

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

Ye Luo, Andrea Zen, E. Coccia, 2014, Journal of chemical theory and computation.

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

Guglielmo Mazzola, Leonardo Guidoni, Sandro Sorella, 2014, The Journal of chemical physics.

Structural basis of ubiquitination mediated by protein splicing in early Eukarya.

M. Crescenzi, S. Camerini, A. Ilari, 2021, Biochimica et biophysica acta. General subjects.

A molecular dynamics-guided mutagenesis identifies two aspartic acid residues involved in the pH-dependent activity of OG-OXIDASE 1.

M. Benedetti, L. Guidoni, B. Mattei, 2021, Plant physiology and biochemistry : PPB.

Early-stage formation of (hydr)oxo bridges in transition-metal catalysts for photosynthetic processes

L. Guidoni, G. Mattioli, Matteo Capone, 2021, Catalysis Science & Technology.

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

F. Buda, C. Filippi, L. Guidoni, 2012, Journal of chemical theory and computation.

Magnetic interactions in the catalyst used by nature to split water: a DFT + U multiscale study on the Mn4CaO5 core in photosystem II

L. Guidoni, D. Bovi, Daniele Narzi, 2014 .

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

F. Cappelluti, L. Guidoni, L. Bencivenni, 2020, Physical chemistry chemical physics : PCCP.

TETRAETHYLAMMONIUM BINDING TO THE OUTER MOUTH OF THE KcsA POTASSIUM CHANNEL: IMPLICATIONS FOR ION PERMEATION

P. Carloni, L. Guidoni, 2002, Journal of receptor and signal transduction research.

Water and potassium dynamics inside the KcsA K+ channel

V. Torre, P. Carloni, L. Guidoni, 2000, FEBS letters.

Theoretical Studies on the KcsA Potassium Channel

V. Torre, P. Carloni, L. Guidoni, 2000 .

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

H. Dau, L. Guidoni, G. Mattioli, 2015, Journal of the American Chemical Society.

Reaction pathways for oxygen evolution promoted by cobalt catalyst.

P. Giannozzi, L. Guidoni, G. Mattioli, 2013, Journal of the American Chemical Society.

Quantum monte carlo study of the retinal minimal model C5H6NH2+

Emanuele Coccia, Leonardo Guidoni, E. Coccia, 2012, J. Comput. Chem..

Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach.

F. Sterpone, S. Sorella, L. Guidoni, 2008, Journal of chemical theory and computation.

Spin gap in low-dimensional Mott insulators with orbital degeneracy

A. Parola, E. Tosatti, G. Santoro, 1998, cond-mat/9809013.

A study of the pulse-based variational quantum eigensolver on cross-resonance based hardware

P. Barkoutsos, I. Tavernelli, Bibek Pokharel, 2023, 2303.02410.

Wave Function Adapted Hamiltonians for Quantum Computing.

L. Guidoni, F. Benfenati, Chiara Capecci, 2022, Journal of chemical theory and computation.

Potassium permeation through the KcsA channel: a density functional study.

P. Carloni, L. Guidoni, 2002, Biochimica et biophysica acta.

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

Ursula Rothlisberger, Leonardo Guidoni, U. Rothlisberger, 2007, Biophysical journal.

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

L. Guidoni, D. Bovi, Daniele Narzi, 2015, Biochemistry.

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.

L. Guidoni, D. Bovi, Daniele Narzi, 2013, Angewandte Chemie.

Molecular vibrations of Oxygen-Evolving Complex and its synthetic mimic.

L. Guidoni, A. Tychengulova, Fabio Pitari, 2019, Chemistry.

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

L. Guidoni, D. Bovi, Daniele Narzi, 2016, Biochimica et biophysica acta.

Multiple Steering Molecular Dynamics Applied to Water Exchange at Alkali Ions

A. Maritan, M. Cascella, U. Rothlisberger, 2002 .

Effects of Static Correlation between Spin Centers in Multicenter Transition Metal Complexes.

F. Cappelluti, L. Guidoni, Shi-Bin Chu, 2017, Journal of chemical theory and computation.

Hydration structure of the quaternary ammonium cations.

Giovanni Ciccotti, Sara Bonella, Leonardo Guidoni, 2010, The journal of physical chemistry. B.

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

F. Lecomte, F. Cappelluti, C. Desfrançois, 2020, The Journal of chemical physics.

Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green’s Function Theory level

A. M. Conte, D. Varsano, O. Pulci, 2014 .

Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments

Rustam Z. Khaliullin, Chao Zhang, Leonardo Guidoni, 2013 .

Competing factors on the frequency separation between the OH stretching modes in water

Chao Zhang, Leonardo Guidoni, Thomas D. Kühne, 2015 .

QM/MM dynamics of a Peridinin model in triplet state in three prototypical solvents

L. Guidoni, A. Mezzetti, D. Bovi, 2016 .

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

Chao Zhang, L. Guidoni, E. B. Naziga, 2014, The journal of physical chemistry. B.

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

L. Guidoni, P. D’Angelo, Francesco Sessa, 2015, The journal of physical chemistry. B.

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

C. Molteni, L. Guidoni, Eneritz Muguruza González, 2009, Physical chemistry chemical physics : PCCP.

Dynamics of the Special Pair of Chlorophylls of Photosystem II.

L. Guidoni, D. Bovi, Daniele Narzi, 2016, Journal of the American Chemical Society.

The electron–proton bottleneck of photosynthetic oxygen evolution

H. Dau, L. Guidoni, Daniele Narzi, 2022, Nature.

Optimization strategies in WAHTOR algorithm for quantum computing empirical ansatz: a comparative study

L. Guidoni, Chiara Capecci, Leonardo Ratini, 2023, Electronic Structure.

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

Ursula Rothlisberger, Leonardo Guidoni, U. Rothlisberger, 2002, Biochemistry.

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

R. Caminiti, M. Campetella, L. Guidoni, 2016, The Journal of chemical physics.

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

M. Risch, H. Dau, L. Guidoni, 2011, Physical chemistry chemical physics : PCCP.

EVOLUTIONARY DRIVING FORCE Superfamily: A PROPOSAL FOR AN Evolution of the Glutathione Transferase The Impact of Nitric Oxide Toxicity on the Enzymology:

M. Parker, A. Bocedi, L. Stella, 2013 .

Investigation of the Entry Pathway and Molecular Nature of σ1 Receptor Ligands

A. Ilari, A. Fiorillo, V. Morea, 2023, International journal of molecular sciences.

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

Daniele Varsano, Emanuele Coccia, Leonardo Guidoni, 2013, Journal of chemical theory and computation.

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

U. Rothlisberger, Denis Bucher, P. Maurer, 2009, Journal of chemical theory and computation.

Unveiling the Influence of Hydrated Deep Eutectic Solvents on the Dynamics of Water-Soluble Proteins.

M. Trotta, R. Caliandro, B. D. Belviso, 2023, The journal of physical chemistry. B.

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

Ursula Rothlisberger, Paolo Carloni, Leonardo Guidoni, 2010, Biophysical journal.

Protonation of the chromophore in the photoactive yellow protein.

P. Bolhuis, J. Vreede, E. Meijer, 2007, The journal of physical chemistry. B.

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

L. Guidoni, P. D’Angelo, V. Migliorati, 2010, Inorganic chemistry.

Vibrational signatures of S-nitrosoglutathione as gaseous, protonated species.

M. Crestoni, S. Fornarini, D. Scuderi, 2014, The journal of physical chemistry. B.

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

Ye Luo, Andrea Zen, E. Coccia, 2014, Journal of chemical theory and computation.

Quantum mechanical/molecular mechanical (QM/MM) car-parrinello simulations in excited states

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2005 .

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics.

U. Rothlisberger, L. Guidoni, 2005, Journal of chemical theory and computation.

Natural orbitals and sparsity of quantum mutual information

L. Guidoni, Chiara Capecci, Leonardo Ratini, 2023, 2308.08056.

Quantum Information Driven Ansatz (QIDA): shallow-depth empirical quantum circuits from Quantum Chemistry

L. Guidoni, Leonardo Ratini, Davide Materia, 2023, 2309.15287.

Pulse variational quantum eigensolver on cross-resonance-based hardware

P. Barkoutsos, I. Tavernelli, Bibek Pokharel, 2023, Physical Review Research.