IRIS
GUIDONI, LEONARDO
 Distribuzione geografica
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Continente #
NA - Nord America 3.477
EU - Europa 2.120
AS - Asia 965
Continente sconosciuto - Info sul continente non disponibili 8
OC - Oceania 1
Totale 6.571
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Nazione #
US - Stati Uniti d'America 3.476
IE - Irlanda 735
CN - Cina 466
SE - Svezia 374
TR - Turchia 335
DE - Germania 265
UA - Ucraina 186
GB - Regno Unito 169
IT - Italia 139
SG - Singapore 123
FI - Finlandia 95
FR - Francia 57
CZ - Repubblica Ceca 43
BE - Belgio 19
IN - India 17
VN - Vietnam 16
NL - Olanda 10
EU - Europa 8
DK - Danimarca 4
RU - Federazione Russa 4
SI - Slovenia 4
BG - Bulgaria 3
KR - Corea 3
HU - Ungheria 2
SK - Slovacchia (Repubblica Slovacca) 2
AT - Austria 1
AZ - Azerbaigian 1
BA - Bosnia-Erzegovina 1
CA - Canada 1
EE - Estonia 1
ES - Italia 1
GR - Grecia 1
IL - Israele 1
JP - Giappone 1
LI - Liechtenstein 1
NO - Norvegia 1
NP - Nepal 1
NZ - Nuova Zelanda 1
RO - Romania 1
RS - Serbia 1
TW - Taiwan 1
Totale 6.571
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Città #
Chandler 834
Jacksonville 759
Dublin 733
Boardman 235
Izmir 166
Nanjing 166
Wilmington 125
San Mateo 116
Lawrence 103
Princeton 103
New York 94
Ann Arbor 89
Singapore 86
Ashburn 66
Woodbridge 54
Nanchang 45
Falls Church 43
Munich 42
Des Moines 41
Milan 40
Brno 39
Mountain View 37
Shenyang 31
Beijing 30
Seattle 28
Hebei 26
Los Angeles 22
Bremen 21
Jiaxing 21
Tianjin 21
Kunming 20
Brussels 19
Verona 19
Rome 18
Changsha 16
Dong Ket 16
Jinan 14
Helsinki 12
Norwalk 12
Shanghai 11
Dallas 10
Guangzhou 9
Hangzhou 9
Houston 8
Ningbo 8
Santa Clara 8
Tappahannock 8
Washington 7
Amsterdam 6
Dearborn 6
Düsseldorf 6
Pune 6
Taizhou 6
Zhengzhou 6
Lanzhou 5
L’Aquila 5
Bielefeld 4
Cedar Knolls 4
Edinburgh 4
Fremont 4
Philadelphia 4
Auburn Hills 3
Avezzano 3
Bassano del Grappa 3
Chicago 3
Fairfield 3
Florence 3
Genova 3
Jülich 3
L'aquila 3
Lappeenranta 3
Orange 3
Redwood City 3
Sofia 3
Budapest 2
Cernusco Sul Naviglio 2
Changchun 2
Clifton 2
London 2
Lyngby 2
Molfetta 2
Olomouc 2
Prague 2
San Benedetto del Tronto 2
Walnut 2
Athens 1
Auckland 1
Belgrade 1
Bosanski Brod 1
Bratislava 1
Cambridge 1
Cincinnati 1
Clinton 1
Copenhagen 1
Cormeilles-en-Parisis 1
DeKalb 1
Haikou 1
Hanover 1
Hefei 1
Kathmandu 1
Totale 4.582
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Nome #
Magnetic interactions in the catalyst used by nature to split water: a DFT plus U multiscale study on the Mn4CaO5 core in photosystem II 93
A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II 89
Vibrational Spectra of Water Solutions of Azoles from QM/MM Calculations: Effects of Solvation 88
QM/MM dynamics of a Peridinin model in triplet state in three prototypical solvents 88
Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study 87
Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach 86
Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule 83
Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments 82
Potassium and sodium binding to the outer mouth of the K+ channel 82
QM/MM Study of Rhodopsin 82
Polarization effects and charge transfer in the KcsA Potassium Channel 82
Quantum monte carlo treatment of the charge transfer and diradical electronic character in a retinal chromophore minimal model 82
Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz 81
Theoretical optical spectroscopy of complex systems 80
Protonated pyrimidine nucleosides probed by IRMPD spectroscopy 79
Asymmetric Environmental Effects on the Structure and Vibrations of cis-[Pt(NH3)(2)Cl-2] in Condensed Phases 79
Tetraethylammonium binding to the outer mouth of the KcsA potassium channel: implications for ion permeation 78
Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green's Function Theory level 77
Vibrational fingerprints of the Mn4CaO5 cluster in Photosystem II by mixed quantum-classical molecular dynamics 77
Environmental Effects on Vibrational Properties of Carotenoids: Experiments and Calculations on Peridinin 75
Water and potassium dynamics inside the KcsA K+ channel 75
Early Steps of the Intramolecular Signaling Pathway in Rhodopsin Explored by Molecular Dynamics Simulations 74
Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals. 74
Potassium permeation through the KcsA channel: a density functional study 74
Valence-Bond states in dynamical Jahn-Teller Molecular systems 74
Characterization of the Sr2+- and Cd2+-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations 73
Role of Electron Correlation along the Water Splitting Reaction 73
One-Electron Oxidation of Methionine-Containing Dipeptides of Reverse Sequence: Sulfur versus Sulfoxide Characterized by IRMPD Spectroscopy and Static and Dynamics DFT Simulations 73
Coordination numbers of K+ and Na+ ions inside the selectivity filter of the KcsA potassium channel: Insights from first principles molecular dynamics 71
On the hydration properties of the bromide aqua ion: the interplay of first principle and classical Molecular Dynamics, and X-ray absorption spectroscopy 70
QM/MM Simulation of the first step of vision 70
Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches 69
The dynamics of the special pair of chlorophylls of Photosystem II 69
Developing Improved Charge Sets for the Modeling of the KcsA K+ Channel Using QM/MM Electrostatic Potential 68
Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities 68
Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne 68
Fermi Resonance as a Tool for Probing Peridinin Environment 68
π-Conjugation in trans -1,3-Butadiene: Static and dynamical electronic correlations described through quantum monte carlo 68
Contact Ion Pairs on a Protonated Azamacrocycle: The Role of the Anion Basicity 67
Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics 67
Scanning Reactive Pathways with Orbital Biased Molecular Dynamics 67
Experimental and theoretical study of intramolecular exchange in Ir2Rh2(CO)12 and Ir4(CO)11(m-SO2) 66
Hydration Structure of the Quaternary Ammonium Cations 66
Protonation state of the chromophore in the photoactive yellow protein 66
Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces 66
The Impact of Nitric Oxide Toxicity on the Evolution of the Glutathione Transferase Superfamily. A proposal for an evolutionary driving force. 65
Quantum Monte Carlo study of the Retinal Minimal Model C5H6NH+2 65
Vibrational Signatures of S-Nitrosoglutathione as Gaseous, Protonated Species 64
Copper binding sites in the C-terminal domain of mouse prion protein: a hybrid (QM/MM) molecular dynamics study 64
Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene 64
Spin gap in low-dimensional Mott insulators with orbital degeneracy 63
Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst 63
Structural and dynamical characterization of the S4 state of the Kok-Joliot's cycle by means of QM/MM Molecular Dynamics Simulations 63
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo 62
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 62
Many-body study of the photoisomerization of the minimal model of the retinal protonated Schiff base 61
Reorganization of Substrate Waters between the Closed and Open Cubane Conformers during the S2 to S3 Transition in the Oxygen Evolving Complex 61
Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions 60
Impact of molecular flexibility on the site energy shift of chlorophylls in Photosystem II 60
Spin liquid ground state in a two dimensional non-frustrated spin model 59
Multiple Steering Molecular Dynamics Applied to Water at Alkali Ions 59
Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo 59
Phase separation in the 2D Hubbard model: a fixed-node quantum Monte Carlo study 58
Protonation States in a Cobalt-Oxide Catalyst for Water Oxidation: Fine Comparison of Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy Results 58
Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States 58
Protein field effect on the dark state of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo / Molecular Mechanics 58
Pathway for Mn-cluster oxidation by tyrosine-Z in the S-2 state of photosystem II 58
Protonated hexaazamacrocycles as selective K+ receptors 57
Evolution from S3 to S4 States of the Oxygen-Evolving Complex in Photosystem II Monitored by Quantum Mechanics/Molecular Mechanics (QM/MM) Dynamics 57
The S-2 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 S-3 State 56
Spectroscopic evidence for a gas-phase librating G-quartet-Na+ complex 56
Molecular dynamics of an asymmetric form of GabR, a bacterial transcriptional regulator 56
The protonation state of the Glu-71/Asp-80 residues in the KcsA Potassium Channel. A first principles QM/MM Molecular Dynamics Study 55
A Molecular Spring for Vision 55
Molecular Vibrations of an Oxygen-Evolving Complex and Its Synthetic Mimic 55
Reaction pathways by Quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene 54
The origin of the chemoselectivity in the Cp2TiCl2/MAO catalyst for the polymerization of 1,3-butadiene explored by Density Functional Theory 54
Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin 54
Effects of Static Correlation between Spin Centers in Multicenter Transition Metal Complexes 54
Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore 52
Hidden Hydration Structure of Halide Ions: An Insight into the Importance of Lone Pairs 52
Early-stage formation of (hydr)oxo bridges in transition-metal catalysts for photosynthetic processes 52
Hybrid Car-Parrinello/Molecular Mechanics Modelling of Transition Metal Complexes: Structure, Dynamics and Reactivity 51
Atomistic texture of amorphous manganese oxides for electrochemical water splitting revealed by ab initio calculations combined with X-ray spectroscopy 51
Competing factors on the frequency separation between the OH stretching modes in water 51
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 51
Properties of reactive oxygen species by quantum Monte Carlo 50
H/D Isotope Effects Reveal Factors Controlling Catalytic Activity in Co-Based Oxides for Water Oxidation 50
Green Oxidation Catalysts: Computational Design of High-Efficiency Models of Galactose Oxidase 49
Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study 49
Complexation of halide ions to tyrosine: role of non-covalent interactions evidenced by IRMPD spectroscopy 48
A molecular dynamics-guided mutagenesis identifies two aspartic acid residues involved in the pH-dependent activity of OG-OXIDASE 1 48
On the comparison between differential vibrational spectroscopy spectra and theoretical data in the carboxyl region of photosystem II 47
Structural and Spectroscopic Properties of Water around Small Hydrophobic Solutes 46
Pivotal role of the redox-active tyrosine in driving the water splitting catalyzed by photosystem II 44
Extended wavefunctions for the Variational Quantum Eigensolver 44
Mechanism of Oxygen Evolution and Mn4CaO5 Cluster Restoration in the Natural Water-Oxidizing Catalyst 42
Mechanism of Water Delivery to the Active Site of Photosystem II along the S2 to S3 Transition 41
Wave Function Adapted Hamiltonians for Quantum Computing 39
null 36
Totale 6.394
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Categoria #
all - tutte 29.110
article - articoli 0
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 29.110
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/2020482 0 0 0 11 5 100 126 11 97 32 4 96
2020/2021851 5 94 2 98 96 39 108 4 126 47 172 60
2021/2022718 42 50 154 51 49 28 19 31 56 18 39 181
2022/20232.267 159 133 57 244 171 268 2 176 944 12 68 33
2023/2024499 79 38 29 58 32 130 11 13 1 27 8 73
2024/2025286 63 41 168 14 0 0 0 0 0 0 0 0
Totale 6.706