Distribuzione geografica
Continente #
NA - Nord America 2.050
EU - Europa 1.504
AS - Asia 351
AF - Africa 24
Continente sconosciuto - Info sul continente non disponibili 3
OC - Oceania 3
SA - Sud America 3
Totale 3.938
Nazione #
US - Stati Uniti d'America 2.009
IT - Italia 673
CN - Cina 267
NL - Olanda 210
IE - Irlanda 149
FI - Finlandia 104
DE - Germania 92
UA - Ucraina 92
SE - Svezia 85
CA - Canada 39
ES - Italia 33
GB - Regno Unito 31
CI - Costa d'Avorio 23
IN - India 20
VN - Vietnam 14
SA - Arabia Saudita 10
CH - Svizzera 9
FR - Francia 9
SG - Singapore 8
CZ - Repubblica Ceca 6
PS - Palestinian Territory 6
TR - Turchia 6
IR - Iran 5
TW - Taiwan 4
AU - Australia 3
CL - Cile 3
EU - Europa 3
MY - Malesia 3
NO - Norvegia 3
TH - Thailandia 3
IL - Israele 2
JP - Giappone 2
BE - Belgio 1
DZ - Algeria 1
GR - Grecia 1
HR - Croazia 1
IS - Islanda 1
LU - Lussemburgo 1
MX - Messico 1
PK - Pakistan 1
PR - Porto Rico 1
PT - Portogallo 1
RO - Romania 1
RU - Federazione Russa 1
Totale 3.938
Città #
Chandler 462
Amsterdam 195
Millbury 176
Jacksonville 153
Ashburn 125
Naples 123
Napoli 107
Princeton 106
Nanjing 86
Des Moines 55
Beijing 54
Boston 54
Wilmington 46
Lawrence 42
Ottawa 38
Woodbridge 38
Nanchang 30
Ann Arbor 28
Hebei 24
Kronberg 20
Jiaxing 18
Seattle 18
Milan 17
Pune 17
Ávila 17
Dublin 15
Shenyang 14
Altavilla Silentina 13
San Giorgio Del Sannio 13
Dong Ket 12
Houston 12
Washington 12
Norwalk 11
Apeldoorn 10
Falls Church 10
Rome 10
Tianjin 10
Boardman 9
Changsha 9
Battipaglia 8
New York 8
Padova 8
Torino 7
Brno 6
Catania 6
Indiana 6
Jeddah 6
Ramallah 6
Zurich 6
Kunming 5
Lappeenranta 5
Pavia 5
Perugia 5
Redwood City 5
San Cipriano Picentino 5
San Nicola 5
Scuola 5
Wuppertal 5
At Tuwal 4
Council Bluffs 4
Cáceres 4
Dearborn 4
Hangzhou 4
Kaohsiung 4
London 4
McLean 4
Montecorvino Rovella 4
Orange 4
Trostberg 4
Casoria 3
Fisciano 3
Frankfurt am Main 3
Meppel 3
Mountain View 3
Parabiago 3
Portici 3
Redmond 3
Salerno 3
San Francisco 3
Turin 3
Bangkok 2
Bari 2
Caserta 2
Cava de' Tirreni 2
Cesena 2
Changchun 2
Conegliano 2
Duncan 2
Ferrara 2
Fremont 2
Giugliano in Campania 2
Greenville 2
Haifa 2
Isfahan 2
La Mancha 2
Lanzhou 2
Mazzano Romano 2
Mola di Bari 2
Montecarlo 2
New Delhi 2
Totale 2.438
Nome #
Genenvet 74
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory 62
A fast route for the synthesis of tetrazolyl oximes by a novel multicomponent reaction between Z-chlorooximes, isocyanides and trimethylsilyl azide 60
Comparative Static and Dynamic Study of a Prototype SN2 Reaction 59
On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: The anisole-ammonia 1:1 complex 56
Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems 55
Spectroscopic properties in liquid phase: combining high-level ab initio calculations and classical molecular dynamics 53
First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4 50
Origin and Electronic Features of Reactive Oxygen Species at Hybrid Zirconia-Acetylacetonate Interfaces 49
Structural, thermodynamic, and magnetic properties of adducts between TEMPO radical and alcohols in solution: new insights from DFT and discrete-continuum solvent models 48
From Melanins to OLED Devices: Taking Inspiration from the Black Human Pigments for the Design of Innovative Electroluminescent Materials. 48
Ab initio study of PbCr(1- x)SxO4 solid solution: An inside look at Van Gogh Yellow degradation 46
Structure and energy level alignment at the dye-electrode interface in p-type DSSCs: new hints on the role of anchoring modes from ab initio calculations 44
An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features 44
Confinement of Semiconductor ZnO Nanoparticles in Block Copolymer Nanostructure 43
Computational design of cobalt-free mixed proton–electron conductors for solid oxide electrochemical cells 43
Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones 42
Approcci computazionali integrati per simulazioni di processi molecolari. Sviluppi ed applicazioni per lo studio di sistemi molecolari di interesse biologico 41
Synthesis and characterization of a new class of ruthenium-based photosensitizers 41
Ab initio DFT+U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states 41
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches 40
Interplay of stereo-electronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: further insights from a first principle dynamical approach 39
Luminescent cis-Iridium(III) Complex Based on a Bis(6,7-dimethoxy-3,4-dihydroisoquinoline) Platform Featuring an Unusual cis Orientation of the C∧N Ligands: From a Theoretical Approach to a Deep Red LEEC Device 39
Synthesis of a Photosensitized Artificial Metalloenzyme for Hydrogen Evolution 38
Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated Car-Parrinello and DFT/PCM approach 37
Spectroscopic properties of molecules in solution: an effective computational approach based on non-periodic boundary conditions 37
First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces 37
Breaking symmetry-rules for stereoselective polymerization catalysis 37
Ab Initio DFT plus U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-delta (x=0, 0.25, 0.50) 35
Interplay of Intrinsic, Environmental, and Dynamic Effects in Tuning the EPR Parameters of Nitroxides: Further Insights from an Integrated Computational Approach 34
Ab initio molecular dynamics based on density matrix propagation applied to the study of spectroscopic properties 34
Integrated computational approaches for ground and excited state studies for molecular systems of biological interest 34
Analysis of the phase stability of LiMO2 layered oxides (M = Co, Mn, Ni) 34
Breaking Symmetry Rules Enhance the Options for Stereoselective Propene Polymerization Catalysis 34
Evidence of Variable H-Bond Network for Nitroxide Radicals in Protic Solvents 33
Ab initio modeling of complex chemical systems 33
A unified quantum mechanics embedding theory for materials and molecules. 33
Ab initio study of anchoring groups for CuGaO 2 delafossite-based p-type dye sensitized solar cells 33
Prediction of Molecular Properties for Systems of Biological Interests 32
Magnetic properties of nitroxide spin-probes: reliable account of molecular motions and non specific solvent effects by time dependent and time-independent approaches 32
Copper Complexes with Tetradentate Ligands for Enhanced Charge Transport in Dye-Sensitized Solar Cells 32
Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory 32
Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructures 32
Solvent Effects on the UV (n → pi*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach 31
EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach 31
Accurate ground and excited state studies for molecular systems of biological interest. 31
Ab initio evaluation of oxygen diffusivity in LaFeO3: the role of lanthanum vacancies 31
Stability of melamine-exfoliated graphene in aqueous media: Quantum-mechanical insights at the nanoscale 31
K-doped Sr2Fe1.5Mo0.5O6-d predicted as a bifunctional catalyst for air electrodes in proton-conducting solid oxide electrochemical cells 31
Combined Structural, Chemometric, and Electrochemical Investigation of Vertically Aligned TiO2 Nanotubes for Na-ion Batteries 31
Tuning optical and electronic properties in novel carbazole photosensitizers for p-type dye-sensitized solar cells 31
Theoretical modeling of spectroscopic properties of molecules in solution: an effective integrated approach based on localized basis sets and non-periodic boundary conditions 30
Copper Bipyridyl Redox Mediators for Dye-Sensitized Solar Cells with High Photovoltage 30
Oxygen evolution reaction at the Mo/W-doped bismuth vanadate surface: Assessing the dopant role by DFT calculations 30
Structure, dynamics and magnetic properties of prototypical nitroxide spin-probes in protic solutions 29
Effect of Coordination Sphere Geometry of Copper Redox Mediators on Regeneration and Recombination Behavior in Dye-Sensitized Solar Cell Applications 29
Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1) 29
Synthesis and characterization of a new “Ru(II)/Co(III)” artificial peptide conjugate-based photocatalysis 29
Ab Initio Reaction Kinetics of Hydrogen Abstraction from Methyl Formate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals 28
Ab initio reaction pathways for dissociative adsorption of dioxygen on Al (111) 28
Approche statique et dynamique de la réactivité: une étude DFT comparative 27
Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite 27
Effects of A- and B-site doping on {La,Sr}MnO3 (LSM)-based cathodematerials for solid oxide fuel cells. 27
Design and synthesis of novel organometallic dyes for NiO sensitization and photo-electrochemical applications 27
Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction 26
Luminescent solar concentrators based on PMMA films obtained from a red-emitting ATRP initiator 26
Investigating Light-Driven Hole Injection and Hydrogen Evolution Catalysis at Dye-Sensitized NiO Photocathodes: A Combined Experimental-Theoretical Study 26
Computational materials science at work: Density functional based study of structural and optical properties of tin oxide surface 25
Role of surface defects in CO2 adsorption and activation on CuFeO2 delafossite oxide 25
Monoclinic and orthorhombic namno2 for secondary batteries: A comparative study 25
Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches 24
Unveiling the controversial mechanism of reversible Na storage in TiO2 nanotube arrays: Amorphous versus anatase TiO2 24
Colourless luminescent solar concentrators based on Iridium(III)-Phosphors 24
Isotopomeric Conformational Changes in the Anisole-Water Complex: New Insights from HR-UV Spectroscopy and Theoretical Studies 23
Probing the H-Bond network of nitroxide free radicals in different solvent environment 23
Effects of molecular dynamics and solvation on the electronic structure of molecular probes 23
Cost-effective solar concentrators based on red fluorescent Zn(II)-salicylaldiminato complex 23
Calculation of EPR parameters in solution by a recent integrated computational approach 22
Effect of antisite defects on the formation of oxygen vacancies in Sr(2)FeMoO(6): implications for ion and electron transport 22
First-principles study of Sr2Fe2-xMoxO6 (SFMO) for solid oxide fuel cell applications 22
First-Principles Design of New Electrodes for Proton-Conducting Solid-Oxide Electrochemical Cells: A-Site Doped Sr2Fe1.5Mo0.5O6-δ Perovskite 22
First-principles insights on anion redox activity in Na x Fe 1/8 Ni 1/8 Mn 3/4 O 2 : Toward efficient high-energy cathodes for Na-ion batteries 21
In Situ Formation of Zwitterionic Ligands: Changing the Passivation Paradigms of CsPbBr3 Nanocrystals 21
First-principles modeling of cathode materials for solid oxide fuel cell applications 21
Promoting oxygen vacancy formation and p-type conductivity in SrTiO3: Via alkali metal doping: A first principles study 21
Surface Functionalization of ZnO Nanoparticles for Solar Energy Conversion Devices: New Insights from a First-Principles Study. 21
First-Principles Study of Cu-Based Inorganic Hole Transport Materials for Solar Cell Applications 20
First-principles study of Sr(2)Fe(2-x)Mo(x)O(6-d) (SFMO) for solid oxide fuel cell applications 20
Integrated approaches to compute optical spectra for molecular systems of biological interest 19
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states 19
Theoretical modelling of weakly bound molecular complexes in the ground and excited electronic states: semi-empirical DFT versus post-HF approaches 19
Unveiling structure-property relationships in Sr2Fe(1.5)Mo(0.5)O(6-delta), an electrode material for symmetric solid oxide fuel cells. 19
Development of SnO2 Composites as Electron Transport Layer in Unencapsulated CH3NH3PbI3 Solar Cells 19
Multi-scale integrated computational approaches: applications in material and life sciences 18
Calculation of EPR parameters of nitroxides in solution by an integrated computational approach 18
Embedded configuration interaction theory for metallic systems: from Kondo physics to chemisorption 18
Totale 3.307
Categoria #
all - tutte 14.908
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 14.908

Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2018/2019101 0 0 0 0 0 0 0 3 19 32 38 9
2019/2020477 154 24 64 15 32 7 19 10 9 28 43 72
2020/2021403 25 28 45 32 53 65 33 21 28 22 22 29
2021/2022717 20 2 16 9 5 27 25 44 141 26 41 361
2022/20231.212 174 89 22 104 126 123 21 80 192 199 65 17
2023/2024576 24 103 139 41 59 99 31 80 0 0 0 0
Totale 4.150