IRIS
GUIDONI, LEONARDO
 Distribuzione geografica
Salva come PNG Salva come JPEG
Continente #
NA - Nord America 3.347
EU - Europa 2.032
AS - Asia 826
Continente sconosciuto - Info sul continente non disponibili 8
OC - Oceania 1
Totale 6.214
Salva come PNG Salva come JPEG
Nazione #
US - Stati Uniti d'America 3.346
IE - Irlanda 735
CN - Cina 450
SE - Svezia 374
TR - Turchia 335
DE - Germania 223
UA - Ucraina 186
GB - Regno Unito 169
IT - Italia 134
FI - Finlandia 95
FR - Francia 57
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
CZ - Repubblica Ceca 2
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 6.214
Salva come PNG Salva come JPEG
Città #
Chandler 834
Jacksonville 759
Dublin 733
Izmir 166
Nanjing 166
Wilmington 125
Boardman 123
San Mateo 116
Lawrence 103
Princeton 103
New York 94
Ann Arbor 89
Ashburn 65
Woodbridge 54
Nanchang 45
Falls Church 43
Des Moines 41
Milan 40
Mountain View 37
Shenyang 31
Beijing 28
Seattle 28
Hebei 26
Los Angeles 22
Bremen 21
Jiaxing 21
Tianjin 21
Kunming 20
Brussels 19
Verona 19
Changsha 16
Dong Ket 16
Rome 15
Jinan 14
Helsinki 12
Norwalk 12
Guangzhou 9
Hangzhou 9
Houston 8
Ningbo 8
Tappahannock 8
Washington 7
Amsterdam 6
Dearborn 6
Düsseldorf 6
Pune 6
Taizhou 6
Zhengzhou 6
Dallas 5
Lanzhou 5
L’Aquila 5
Bielefeld 4
Cedar Knolls 4
Edinburgh 4
Fremont 4
Philadelphia 4
Shanghai 4
Auburn Hills 3
Avezzano 3
Bassano del Grappa 3
Chicago 3
Fairfield 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
Florence 2
London 2
Lyngby 2
Molfetta 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
Haikou 1
Hanover 1
Hefei 1
Kathmandu 1
Leeds 1
Madrid 1
Manchester 1
Montreal 1
New Delhi 1
Oslo 1
Padova 1
Totale 4.278
Salva come PNG Salva come JPEG
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 88
Vibrational Spectra of Water Solutions of Azoles from QM/MM Calculations: Effects of Solvation 86
Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study 85
QM/MM dynamics of a Peridinin model in triplet state in three prototypical solvents 84
Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach 84
A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II 81
Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz 80
QM/MM Study of Rhodopsin 80
Polarization effects and charge transfer in the KcsA Potassium Channel 80
Quantum monte carlo treatment of the charge transfer and diradical electronic character in a retinal chromophore minimal model 80
Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments 79
Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule 79
Potassium and sodium binding to the outer mouth of the K+ channel 79
Theoretical optical spectroscopy of complex systems 78
Asymmetric Environmental Effects on the Structure and Vibrations of cis-[Pt(NH3)(2)Cl-2] in Condensed Phases 77
Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green's Function Theory level 76
Tetraethylammonium binding to the outer mouth of the KcsA potassium channel: implications for ion permeation 76
Environmental Effects on Vibrational Properties of Carotenoids: Experiments and Calculations on Peridinin 73
Water and potassium dynamics inside the KcsA K+ channel 73
Vibrational fingerprints of the Mn4CaO5 cluster in Photosystem II by mixed quantum-classical molecular dynamics 73
Protonated pyrimidine nucleosides probed by IRMPD spectroscopy 72
Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals. 72
Potassium permeation through the KcsA channel: a density functional study 72
Early Steps of the Intramolecular Signaling Pathway in Rhodopsin Explored by Molecular Dynamics Simulations 71
Valence-Bond states in dynamical Jahn-Teller Molecular systems 71
Characterization of the Sr2+- and Cd2+-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations 70
One-Electron Oxidation of Methionine-Containing Dipeptides of Reverse Sequence: Sulfur versus Sulfoxide Characterized by IRMPD Spectroscopy and Static and Dynamics DFT Simulations 70
Coordination numbers of K+ and Na+ ions inside the selectivity filter of the KcsA potassium channel: Insights from first principles molecular dynamics 69
Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches 68
On the hydration properties of the bromide aqua ion: the interplay of first principle and classical Molecular Dynamics, and X-ray absorption spectroscopy 68
QM/MM Simulation of the first step of vision 68
Developing Improved Charge Sets for the Modeling of the KcsA K+ Channel Using QM/MM Electrostatic Potential 66
Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities 65
Contact Ion Pairs on a Protonated Azamacrocycle: The Role of the Anion Basicity 65
Scanning Reactive Pathways with Orbital Biased Molecular Dynamics 65
Experimental and theoretical study of intramolecular exchange in Ir2Rh2(CO)12 and Ir4(CO)11(m-SO2) 64
Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics 64
Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne 64
Role of Electron Correlation along the Water Splitting Reaction 64
Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces 64
Fermi Resonance as a Tool for Probing Peridinin Environment 64
The dynamics of the special pair of chlorophylls of Photosystem II 64
π-Conjugation in trans -1,3-Butadiene: Static and dynamical electronic correlations described through quantum monte carlo 64
Vibrational Signatures of S-Nitrosoglutathione as Gaseous, Protonated Species 63
Hydration Structure of the Quaternary Ammonium Cations 63
The Impact of Nitric Oxide Toxicity on the Evolution of the Glutathione Transferase Superfamily. A proposal for an evolutionary driving force. 63
Copper binding sites in the C-terminal domain of mouse prion protein: a hybrid (QM/MM) molecular dynamics study 62
Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene 62
Protonation state of the chromophore in the photoactive yellow protein 62
Spin gap in low-dimensional Mott insulators with orbital degeneracy 61
Quantum Monte Carlo study of the Retinal Minimal Model C5H6NH+2 61
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo 60
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 59
Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions 58
Many-body study of the photoisomerization of the minimal model of the retinal protonated Schiff base 58
Reorganization of Substrate Waters between the Closed and Open Cubane Conformers during the S2 to S3 Transition in the Oxygen Evolving Complex 58
Spin liquid ground state in a two dimensional non-frustrated spin model 57
Phase separation in the 2D Hubbard model: a fixed-node quantum Monte Carlo study 56
Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst 56
Protonation States in a Cobalt-Oxide Catalyst for Water Oxidation: Fine Comparison of Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy Results 56
Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States 56
Multiple Steering Molecular Dynamics Applied to Water at Alkali Ions 56
Pathway for Mn-cluster oxidation by tyrosine-Z in the S-2 state of photosystem II 56
Impact of molecular flexibility on the site energy shift of chlorophylls in Photosystem II 56
Structural and dynamical characterization of the S4 state of the Kok-Joliot's cycle by means of QM/MM Molecular Dynamics Simulations 56
The protonation state of the Glu-71/Asp-80 residues in the KcsA Potassium Channel. A first principles QM/MM Molecular Dynamics Study 54
Spectroscopic evidence for a gas-phase librating G-quartet-Na+ complex 54
Protonated hexaazamacrocycles as selective K+ receptors 54
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 53
A Molecular Spring for Vision 53
The origin of the chemoselectivity in the Cp2TiCl2/MAO catalyst for the polymerization of 1,3-butadiene explored by Density Functional Theory 52
Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin 52
Evolution from S3 to S4 States of the Oxygen-Evolving Complex in Photosystem II Monitored by Quantum Mechanics/Molecular Mechanics (QM/MM) Dynamics 52
Reaction pathways by Quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene 51
Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore 51
Protein field effect on the dark state of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo / Molecular Mechanics 51
Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo 51
Effects of Static Correlation between Spin Centers in Multicenter Transition Metal Complexes 51
Molecular dynamics of an asymmetric form of GabR, a bacterial transcriptional regulator 51
Atomistic texture of amorphous manganese oxides for electrochemical water splitting revealed by ab initio calculations combined with X-ray spectroscopy 50
Hidden Hydration Structure of Halide Ions: An Insight into the Importance of Lone Pairs 50
Hybrid Car-Parrinello/Molecular Mechanics Modelling of Transition Metal Complexes: Structure, Dynamics and Reactivity 49
Competing factors on the frequency separation between the OH stretching modes in water 49
Molecular Vibrations of an Oxygen-Evolving Complex and Its Synthetic Mimic 49
Early-stage formation of (hydr)oxo bridges in transition-metal catalysts for photosynthetic processes 49
Properties of reactive oxygen species by quantum Monte Carlo 48
Green Oxidation Catalysts: Computational Design of High-Efficiency Models of Galactose Oxidase 47
Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study 47
H/D Isotope Effects Reveal Factors Controlling Catalytic Activity in Co-Based Oxides for Water Oxidation 47
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 46
Complexation of halide ions to tyrosine: role of non-covalent interactions evidenced by IRMPD spectroscopy 46
Structural and Spectroscopic Properties of Water around Small Hydrophobic Solutes 44
On the comparison between differential vibrational spectroscopy spectra and theoretical data in the carboxyl region of photosystem II 44
Pivotal role of the redox-active tyrosine in driving the water splitting catalyzed by photosystem II 41
A molecular dynamics-guided mutagenesis identifies two aspartic acid residues involved in the pH-dependent activity of OG-OXIDASE 1 41
Extended wavefunctions for the Variational Quantum Eigensolver 39
null 36
Mechanism of Water Delivery to the Active Site of Photosystem II along the S2 to S3 Transition 36
Mechanism of Oxygen Evolution and Mn4CaO5 Cluster Restoration in the Natural Water-Oxidizing Catalyst 36
Wave Function Adapted Hamiltonians for Quantum Computing 34
Totale 6.088
Salva come PNG Salva come JPEG
Categoria #
all - tutte 23.228
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 23.228
Salva come PNG Salva come JPEG


Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2018/2019245 0 0 0 0 0 0 0 0 0 0 5 240
2019/2020754 178 3 91 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
2023/2024426 79 38 29 58 32 130 11 13 1 27 8 0
Totale 6.347