PAGLIAI, MARCO
 Distribuzione geografica
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Continente #
NA - Nord America 11.209
EU - Europa 6.728
AS - Asia 4.881
SA - Sud America 662
Continente sconosciuto - Info sul continente non disponibili 238
AF - Africa 120
OC - Oceania 66
Totale 23.904
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Nazione #
US - Stati Uniti d'America 10.996
IT - Italia 2.337
RU - Federazione Russa 2.040
SG - Singapore 1.423
CN - Cina 1.260
HK - Hong Kong 659
BR - Brasile 507
IE - Irlanda 448
VN - Vietnam 420
KR - Corea 418
SE - Svezia 402
PL - Polonia 335
DE - Germania 218
FR - Francia 198
FI - Finlandia 165
GB - Regno Unito 157
BD - Bangladesh 146
UA - Ucraina 144
IN - India 135
CA - Canada 121
JP - Giappone 97
NL - Olanda 70
AU - Australia 66
JO - Giordania 60
CH - Svizzera 55
AR - Argentina 53
ES - Italia 52
ID - Indonesia 50
TR - Turchia 50
MX - Messico 38
IQ - Iraq 33
BE - Belgio 25
EC - Ecuador 24
VE - Venezuela 23
ZA - Sudafrica 21
CO - Colombia 18
CI - Costa d'Avorio 17
NG - Nigeria 17
PK - Pakistan 16
CL - Cile 13
MA - Marocco 13
PY - Paraguay 13
AT - Austria 12
SA - Arabia Saudita 12
IR - Iran 11
MY - Malesia 11
UZ - Uzbekistan 11
PH - Filippine 10
DZ - Algeria 9
CZ - Repubblica Ceca 8
EG - Egitto 8
JM - Giamaica 8
KE - Kenya 8
TH - Thailandia 8
TW - Taiwan 8
CR - Costa Rica 7
TN - Tunisia 7
AE - Emirati Arabi Uniti 6
BO - Bolivia 6
DK - Danimarca 6
HU - Ungheria 6
LT - Lituania 6
NO - Norvegia 6
PT - Portogallo 6
BH - Bahrain 5
BJ - Benin 5
HN - Honduras 5
NI - Nicaragua 5
SC - Seychelles 5
TT - Trinidad e Tobago 5
AZ - Azerbaigian 4
DO - Repubblica Dominicana 4
GR - Grecia 4
KG - Kirghizistan 4
NP - Nepal 4
PE - Perù 4
QA - Qatar 4
RS - Serbia 4
AL - Albania 3
CU - Cuba 3
ET - Etiopia 3
PR - Porto Rico 3
RO - Romania 3
SV - El Salvador 3
BG - Bulgaria 2
BY - Bielorussia 2
EU - Europa 2
GT - Guatemala 2
HR - Croazia 2
IL - Israele 2
KW - Kuwait 2
KZ - Kazakistan 2
LU - Lussemburgo 2
MD - Moldavia 2
MO - Macao, regione amministrativa speciale della Cina 2
PS - Palestinian Territory 2
SI - Slovenia 2
SK - Slovacchia (Repubblica Slovacca) 2
SN - Senegal 2
TJ - Tagikistan 2
Totale 23.645
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Città #
Santa Clara 2.274
Ashburn 1.274
Singapore 1.024
Fairfield 984
Hong Kong 559
San Jose 482
Florence 473
Woodbridge 459
Dublin 432
Seattle 415
Seoul 393
Chandler 391
Cambridge 376
Houston 371
Milan 363
Wilmington 328
Warsaw 327
Hefei 305
Beijing 233
Council Bluffs 206
Jacksonville 183
Ann Arbor 173
Altamura 157
Buffalo 150
Lawrence 150
Rome 143
Los Angeles 141
Ho Chi Minh City 137
The Dalles 134
Lauterbourg 122
Princeton 115
Moscow 92
Hanoi 90
New York 85
Boston 80
Boardman 71
Phoenix 66
Melbourne 64
Helsinki 62
San Diego 62
Kent 59
Dallas 58
Munich 57
Shanghai 54
Mumbai 53
Medford 50
Tokyo 49
Bern 46
Turin 43
São Paulo 42
Naples 36
Jakarta 33
Bologna 30
Izmir 29
Orem 29
Clifton 28
Figino 27
Chicago 25
Brussels 24
Osaka 24
Palermo 24
Toronto 24
Norwalk 22
Pisa 22
Romola 22
Frankfurt am Main 20
Menlo Park 19
Rio de Janeiro 19
Da Nang 18
Genoa 18
Manchester 18
Montreal 18
Paris 18
Turku 18
Abidjan 17
Haiphong 17
Lappeenranta 17
London 17
Brooklyn 16
San Francisco 16
Stockholm 16
Abuja 15
Bengaluru 15
Mexico City 15
Pistoia 15
Poplar 15
Bari 14
Columbus 14
Guangzhou 14
Miano 14
Venice 14
Yubileyny 14
Chennai 13
Prato 13
Pune 13
Rufina 13
Andover 12
Atlanta 12
Baghdad 12
Catania 12
Totale 15.397
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Nome #
Assessment of GAFF2 and OPLS-AA general force fields in combination with the water models TIP3P, SPCE and OPC3 for the solvation free energy of drug-like organic molecules 356
Monomeric 2-hydroxyethyl methacrylate (HEMA) and acrylic acid (AA): structural influences on solute-solvent interactions and spectroscopic properties 326
New atomistic model of pyrrole with improved liquid state properties and structure 282
Photochemical reactivity of 1,6-methano[10]annulene 280
Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies 277
From HEMA monomers to poly-HEMA systems simulations 261
Bifurcated Hydrogen Bond in Lithium Nitrate Trihydrate Probed by ab Initio Molecular Dynamics 259
Water role in hydrogels: from solvent-monomer interactions to water states in poly-HEMA systems 255
Ab initio molecular dynamics study of Mg2+ and Ca2+ ions in liquid methanol 240
Exciton recombination kinetics in high quality CsPbBr3 thin films 240
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework 236
Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations 235
Anharmonic infrared and Raman spectra in Car-Parrinello molecular dynamics simulations 225
Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration 224
A density functional study of the SERS spectra of pyridine adsorbed on silver clusters 221
Clarifying the mechanism of actions of suppressor, brightener and sodium chloride in acid copper electrodeposition: A multidisciplinary approach for a many variable problem 219
A combined Raman, DFT and MD study of the solvation dynamics and the adsorption process of pyridine in silver hydrosols 214
Hydrogen bond dynamics of methyl acetate in methanol 211
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study 209
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation 209
Conformational and solvent effects in structural and spectroscopic properties of 2-hydroxyethyl methacrylate and acrylic acid 207
A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data 206
Hydrogels improvements through freeze-casting and anti-freezing additives 201
Exploring the role of hydrogen in decarbonizing energy-intensive industries: A techno-economic analysis of a solid oxide fuel cell cogeneration system 200
A multi-technique approach to predicting the molecular structure of cuprizone in the gas phase and in the crystalline state 200
Upgrading of the general AMBER force field 2 for fluorinated alcohol biosolvents: A validation for water solutions and melittin solvation 197
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease 197
Problems in molecular dynamics of condensed phases 196
Pressure Dependence of Hydrogen-Bond Dynamics in Liquid Water Probed by Ultrafast Infrared Spectroscopy 196
Chemical Equilibrium Probed by Two-Dimensional IR Spectroscopy: Hydrogen Bond Dynamics of Methyl Acetate in Water 195
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS 194
Wavelet Transform for Spectroscopic Analysis: Application to Diols in Water 193
Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states 193
Structure and Dynamics of Low-Density and High-Density Liquid Water at High Pressure 192
Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement 191
XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3 190
HPC-DRIVEN HIT-TO-LEAD PROCESS FOR SARS-COV-2 MAIN PROTEASE INHIBITION 190
Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands 189
DFT investigation on the SERS band at ~1025 cm-1 of pyridine adsorbed on silver 185
Hydrogen bond dynamics of methyl acetate in methanol 185
Fine-tuning of atomic point charges: Classical simulations of pyridine in different environments 185
Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling 185
From a bioinformatic approach to synthetic conformational peptide epitopes to disclose molecular mechanism of aberrant glucosylation in Multiple Sclerosis 184
Connecting the Water Phase Diagram to the Metastable Domain: High-Pressure Studies in the Supercooled Regime 184
SERS, XPS, and DFT Study of Adenine Adsorption on Silver and Gold Surfaces 184
SERS investigation of possible extraterrestrial life traces: Experimental adsorption of adenine on a Martian meteorite 184
Structural and Electronic Competing Mechanisms in the Formation of Amorphous Carbon Nitride by Compressings-Triazine 184
High Performance Computing on CRESCO infrastructure: research activities and results 2023 183
Competitive Solvation and Chemisorption in Silver Colloidal Suspensions 180
Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer 179
Evidence of a Low-High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study 179
Exciton recombination kinetics in high quality CsPbBr3 perovskite thin films (POSTER) 178
DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes 176
Nonequilibrium Alchemical Simulations for the Development of Drugs Against Covid-19 175
AB-INITIO MOLECULAR DYNAMICS STUDY OF THE SN2 REACTION Cl- + ClCH2CN 174
Spectroscopy and monitoring of high pressure phenomena 173
Characterization of a Ruthenium(II) Complex in Singlet Oxygen-Mediated Photoelectrochemical Sensing 173
Exploring High‐Pressure Polymorphism in Carbonic Acid through Direct Synthesis from Carbon Dioxide Clathrate Hydrate 172
Solvation dynamics of Li+ and Cl- ions in liquid methanol 171
Red lakes from Leonardo's Last Supper and other Old Master Paintings: Micro-Raman spectroscopy of anthraquinone pigments in paint cross-sections 171
Car-Parrinello Molecular Dynamics on the SN2 reaction Cl- + CH3Br in water 170
The solvation dynamics of Na+ and K+ ions in liquid methanol 169
Role of surface metal clusters in SERS spectra of ligands adsorbed on Ag colloidal nanoparticles 168
Hydrogen bond effects in the vibrational spectra of 1,3-propanediol in acetonitrile: Ab initio and experimental study 168
Adsorption geometry of alizarin on silver nanoparticles: A computational and spectroscopic study 168
Photosensitizers Based on Bichromophoric Dyads Combining Ru(II)- Polypyridyl Complexes and Dissymmetric Perylene Monoimide Derivatives: The Nontrivial Role of Ligand Substitution 167
Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory 166
Structural and Vibrational Properties of Arsenic Sulfides: Alacranite (As8S9) 166
Spectroscopic properties with a combined approach of ab initio molecular dynamics and wavelet analysis 165
Raman and infrared spectra of minerals from ab initio molecular dynamics simulations: The spodumene crystal 165
Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study 164
"cyclopropylidene Effect" in the 1,3-Dipolar Cycloaddition of Nitrones to Alkylidene Cyclopropanes: A Computational Rationalization 164
Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins 163
From a bioinformatic approach to synthetic conformational peptide epitopes to disclose molecular mechanism of aberrant glucosylation in Multiple Sclerosis 162
Molecular Dynamic approach on synthetic conformational peptides to detect epitopes in autoimmune desease. 162
Ruthenium(II) Polypyridyl Complexes and Metronidazole Derivatives: A Powerful Combination in the Design of Photoresponsive Antibacterial Agents Effective under Hypoxic Conditions 162
Tailoring barrier layers design for haute couture through X-ray microanalysis: Insights and guidelines 162
Charge Transfer in Molecular Cocrystals: A Plane Wave vs Localized-Orbital View─Structural Information Obtained from Calculated Raman and IR Phonons 161
Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease 161
Solid-State Phase Transition Induced by Pressure in LiOH.H2O 161
Structure and dynamics of Br- ion in liquid methanol 161
Nitroimidazole-Based Ruthenium(II) Complexes: Playing with Structural Parameters to Design Photostable and Light-Responsive Antibacterial Agents 161
Introducing the new concept of chiral-polaron giant-IRAV signature, optical-active giant-response in vibrational circular dichroism 159
Car-Parrinello Molecular Dynamics on the SN2 reaction Cl- + CH3Br in water 159
Raman and computational study of solvation and chemisorption of thiazole in silver hydrosol 159
SERS and Computational studies on microRNA chains adsorbed on silver surfaces 158
Crystal engineering of high explosives through lone pair-π interactions: Insights for improving thermal safety 157
Mechanism of the Ethylene Polymerization at Very High Pressure 157
Nanostructured Ag platforms as biosensors of nucleobase chains 157
Surface-enhanced Raman scattering investigation of nucleobases adsorbed on samples of Martian analogue material 155
Solvation Dynamics and Adsorption on Ag Hydrosols of Oxazole: A Raman and Computational Study 154
Experimental and theoretical investigation of L-cysteine influence over the electrodeposition mechanism for a novel sustainable acid copper electroplating formulation 153
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach 153
The Vibrational Spectrum of fullerene C60 152
Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data 152
High-pressure photoinduced synthesis of polynitrogen in δ and ε nitrogen crystals substitutionally doped with CO 152
Regioselective Deuteration of a 3,4-Dialkoxypyrroline N-Oxide and Synthesis of 8a-d-Indolizidines 152
Nitromethane decomposition under high static pressure 151
Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics 151
Mycotoxins aptasensing: From molecular docking to electrochemical detection of deoxynivalenol 149
Totale 18.846
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Categoria #
all - tutte 69.221
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 69.221
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2021/2022850 0 0 117 68 18 32 40 79 34 40 168 254
2022/20232.252 212 437 105 151 132 397 321 113 185 30 85 84
2023/20241.014 55 86 136 62 52 86 96 200 21 75 68 77
2024/20256.224 188 589 393 876 1.848 895 113 390 238 160 240 294
2025/20267.957 739 1.072 728 545 752 329 930 417 598 521 258 1.068
2026/20271.004 262 302 440 0 0 0 0 0 0 0 0 0
Totale 23.904