CHELLI, RICCARDO
 Distribuzione geografica
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Continente #
NA - Nord America 6.837
EU - Europa 2.479
AS - Asia 387
AF - Africa 9
Continente sconosciuto - Info sul continente non disponibili 9
OC - Oceania 1
Totale 9.722
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Nazione #
US - Stati Uniti d'America 6.822
PL - Polonia 836
SE - Svezia 469
IE - Irlanda 407
IT - Italia 298
HK - Hong Kong 200
DE - Germania 114
FI - Finlandia 92
UA - Ucraina 91
CN - Cina 80
GB - Regno Unito 61
TR - Turchia 56
CH - Svizzera 24
AT - Austria 21
BE - Belgio 16
RU - Federazione Russa 15
JO - Giordania 14
SG - Singapore 14
VN - Vietnam 14
CA - Canada 13
ES - Italia 12
PT - Portogallo 10
EU - Europa 9
SC - Seychelles 8
FR - Francia 7
IN - India 5
NL - Olanda 4
MX - Messico 2
CM - Camerun 1
CZ - Repubblica Ceca 1
IL - Israele 1
IR - Iran 1
KR - Corea 1
NZ - Nuova Zelanda 1
RO - Romania 1
TJ - Tagikistan 1
Totale 9.722
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Città #
Fairfield 1.436
Warsaw 836
Woodbridge 661
Seattle 620
Ashburn 590
Cambridge 533
Houston 528
Chandler 435
Wilmington 418
Dublin 407
Ann Arbor 226
Jacksonville 213
Lawrence 133
Princeton 117
Hong Kong 115
Florence 104
Altamura 101
Boardman 78
Medford 77
Izmir 54
Beijing 46
Boston 45
San Diego 42
Norwalk 24
Bern 23
Vienna 21
Shanghai 20
Andover 18
Brussels 16
New York 16
Falls Church 15
Bologna 13
Buffalo 13
Dong Ket 12
Hillsboro 12
Toronto 10
Barcelona 9
London 8
Moscow 8
Singapore 7
Tappahannock 7
Phoenix 6
Scuola 6
Redwood City 5
Berkeley 4
Cagliari 4
Frankfurt Am Main 4
Guangzhou 4
Kent 4
Milan 4
San Giuliano Terme 4
Auburn Hills 3
Dearborn 3
Huzhou 3
Los Angeles 3
Nizhneudinsk 3
Saint Petersburg 3
Frankfurt am Main 2
Grevenbroich 2
Laurel 2
Madrid 2
Menlo Park 2
Mexico City 2
Montréal 2
Perugia 2
Pombal 2
Prescot 2
Pune 2
San Mateo 2
Stockholm 2
Trieste 2
Venice 2
Verona 2
West Jordan 2
Acton 1
Ardabil 1
Broomfield 1
Cadempino 1
Castelfiorentino 1
Centro 1
Chengdu 1
Chiswick 1
Dallas 1
Detroit 1
Edinburgh 1
Genoa 1
Grugliasco 1
Hamilton 1
Hebei 1
Impruneta 1
Kilburn 1
Kolkata 1
Lastra A Signa 1
Leawood 1
Lucca 1
Madison 1
Mira 1
Montreal 1
Munich 1
Nanjing 1
Totale 8.190
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Nome #
Statistical Mechanics of Ligand-Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories 210
Electrostatic interactions in phospholipid membranes revealed by coherent 2D IR spectroscopy 210
About a world where second law of thermodynamics can be violated 203
Photochemical reactivity of 1,6-methano[10]annulene 193
Implementations of nonequilibrium methods for free energy calculations: forthcoming developments of the ORAC molecular dynamics simulation code 180
Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method 161
Structural insights into the osteopontin-aptamer complex by molecular dynamics simulations 157
Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations 149
Convective replica-exchange in ergodic regimes 143
Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration 129
A study on the anisole-water complex by molecular beam-electronic spectroscopy and molecular mechanics calculations 126
Two-dimensional infrared spectroscopy of a structured liquid: Neat formamide 124
Hydration and hydrogen bonding of carbonyls in dimyristoyl-phosphatidylcholine bilayer 123
Electrical response in chemical potential equalization schemes 123
Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems 122
Conformational distribution of gas-phase glycerol 122
Towards a polarizable force field for molecular liquids 121
Dynamics of liquid benzene: A cage analysis 120
Comment to “Calculation of the Dipole Moment for Polypeptides Using the Generalized Born-Electronegativity Equalization Method: Results in Vacuum and Continuum-Dielectric Solvent” 116
Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine 115
Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulations 115
Exploiting configurational freezing in nonequilibrium Monte Carlo simulations 114
Annealed importance sampling with constant cooling rate 114
Simulated structure, dynamics and vibrational spectra of liquid benzene 113
Metadynamics simulation of prion protein: β-structure stability and the early stages of misfolding 112
Polyamine-polycarboxylate metal complexes with different biological effectiveness as nitric oxide scavengers. Clues for drug design 112
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework 112
Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulations 112
Density functional calculation of structural and vibrational properties of glycerol 110
A fluorescent receptor for halide recognition: clues for the design of anion chemosensors 109
Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat 108
Serial generalized ensemble simulations of biomolecules with self-consistent determination of weights 108
Thermodynamics of stacking interactions in proteins 107
Combining path-breaking with bidirectional nonequilibrium simulations to improve efficiency in free energy calculations 107
Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases 106
Comment on “From Subtle to Substantial: Role of Metal Ions on π−π Interactions” 106
Energetic fitness of histidine protonation states in PDB structures 105
Approximating nonequilibrium processes using a collection of surrogate diffusion models 105
Dynamical and structural correlation in supercooled liquids: a molecular dynamics investigation of m-toluidine 104
Comment on "Classical polarizable force fields parametrized from ab initio calculations" [J. Chem. Phys. 117, 1416 (2002)] 104
Optimal weights in serial generalized-ensemble simulations 104
Structure of liquid formic acid investigated by first principle and classical molecular dynamics simulations 102
A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle 102
Is the T-shaped toluene dimer a stable intermolecular complex? 102
Nonequilibrium work relations for systems subject to mechanical and thermal changes 101
Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: A strategy based on the equations of motion 101
The fast dynamics of benzene in the liquid phase. Part II. A molecular dynamics simulation 100
Improving fast-switching free energy estimates by dynamical freezing 98
Determination of the potential of mean force of aromatic amino acid complexes in various solvents using molecular dynamics simulations: The case of the tryptophan-histidine pair 98
Key role of the polarization anisotropy of water in modeling classical polarizable force fields 97
Tuning the emission properties of fluorescent ligands by changing pH: the unusual case of an acridine-containing polyamine macrocycle 96
Problems in molecular dynamics of condensed phases 95
Domain formation in lipid bilayers probed by two-dimensional infrared spectroscopy 95
A molecular dynamics study of translational-rotation coupling in the NaCN plastic cystal 95
Erratum: “Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method” [J. Chem. Phys. 111, 4218 (1999)] 93
Stacking and T-shape competition in aromatic−aromatic amino acid interactions 90
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation 90
Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer 90
Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations 90
Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement 90
Calculation of the elastic coherent neutron scattering spectra from molecular dynamics data: the NaCN plastic crystal 89
Computing Free Energy Differences of Configurational Basins 89
A photochromic azobenzene peptidomimetic of a β-turn model peptide structure as a conformational switch 86
Structural properties of a membrane associated anchor dipeptide 86
Glycerol condensed phases Part I. A molecular dynamics study 85
Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states 85
Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators 83
Local sampling in steered Monte Carlo simulations decreases dissipation and enhances free energy estimates via nonequilibrium work theorems 82
Molecular mechanics and dynamics calculations to bridge molecular structure information and spectroscopic measurements on complexes of aromatic compounds 80
Retrieval of spectral and dynamic properties from two-dimensional infrared pump-probe experiments 80
Nonequilibrium candidate Monte Carlo simulations with configurational freezing schemes 80
A potential of mean force estimator based on nonequilibrium work exponential averages 78
Glycerol condensed phases part II. A molecular dynamics study of the conformational structure and hydrogen bonding 77
The fast dynamics of benzene in the liquid phase. Part I. Optical Kerr effect experimental investigation 75
Path-breaking schemes for nonequilibrium free energy calculations 74
Free volume from molecular dynamics simulations and its relationships to the positron annihilation lifetime spectroscopy 73
Indigo chromophores and pigments: Structure and dynamics 70
ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level 69
Excitonic effects in the 2DIR spectra of liquid formamide 69
Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route 68
Modelling of the elementary steps involved in the aluminum electrochemical deposition from ionic liquid based solution: The BMIMCl/AlCl3 system 66
The absorption spectrum of anisole and the anisole/CO2 1:1-cluster. The influence of intermolecular interaction on intramolecular vibrations 66
II. Dissociation free energies in drug–receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligands 66
Elastic barrier dynamical freezing in free energy calculations: A way to speed up nonequilibrium molecular dynamics simulations by orders of magnitude 66
Excitonic effects in two-dimensional vibrational spectra of liquid formamide 64
Simulations in generalized ensembles through noninstantaneous switches 63
Insights into positron annihilation lifetime spectroscopy by molecular dynamics simulations. Free-volume calculations for liquid and glassy glycerol 62
Nonequilibrium work theorems applied to transitions between configurational domains 62
Generalization of the Jarzynski and Crooks nonequilibrium work theorems in molecular dynamics simulations 61
Fluorescence emissions and torsional conformations in pi-conjugated chains of PolyDCHD-HS 59
The nature of intermolecular interactions between aromatic amino acid residues 59
Resolving capacity of infrared–visible sum frequency generation microscopy to address discrete structural realizations of a protein at interface 59
Polarization entanglement of sum-frequency photons: A tool to probe the Markovian limit 58
Misfolding pathways of the prion protein probed by molecular dynamics simulations 56
Esperimenti numerici: metodi e applicazioni 55
Excited state photoelectron spectroscopy of anisole 55
Dynamics and structure of liquid and supercooled liquid m-toluidine investigated by molecular dynamics simulations 47
Inter-residue and solvent-residue interactions in proteins: A statistical study on experimental structures 42
Anisole-CO2 a planar van der Waals complex: Comparison of different spectroscopic and theoretical results 39
Journal of Theoretical and Computational Science: Open Access, A Bridge to Link Knowledge from Chemistry, Physics, Biology and More 39
Totale 9.781
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Categoria #
all - tutte 26.328
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 26.328
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2018/20191.099 0 0 0 0 0 0 0 0 0 0 588 511
2019/20202.910 260 168 73 262 343 342 349 378 341 170 171 53
2020/20211.494 138 202 162 110 45 137 61 124 118 180 84 133
2021/2022777 77 97 81 26 16 36 48 42 18 45 126 165
2022/20231.870 203 331 62 151 176 324 262 88 151 21 58 43
2023/2024512 33 80 110 28 39 33 35 131 5 13 5 0
Totale 9.932