CNR Institutional Research Information System

BELPASSI, LEONARDO
 Distribuzione geografica
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Continente #
AS - Asia 2.388
NA - Nord America 1.456
EU - Europa 489
SA - Sud America 468
AF - Africa 42
OC - Oceania 4
Totale 4.847
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Nazione #
US - Stati Uniti d'America 1.404
SG - Singapore 1.064
CN - Cina 574
BR - Brasile 376
HK - Hong Kong 241
VN - Vietnam 234
FR - Francia 133
KR - Corea 104
IT - Italia 91
NL - Olanda 83
FI - Finlandia 41
IN - India 33
AR - Argentina 30
DE - Germania 30
JP - Giappone 25
GB - Regno Unito 24
EC - Ecuador 21
BD - Bangladesh 17
CA - Canada 16
MX - Messico 15
AT - Austria 14
ID - Indonesia 12
IL - Israele 12
UA - Ucraina 12
CL - Cile 11
IQ - Iraq 11
PY - Paraguay 11
ZA - Sudafrica 10
ES - Italia 9
PH - Filippine 8
PL - Polonia 8
SA - Arabia Saudita 8
CO - Colombia 7
RU - Federazione Russa 7
TR - Turchia 7
AE - Emirati Arabi Uniti 6
UZ - Uzbekistan 6
AL - Albania 5
IE - Irlanda 5
KE - Kenya 5
MA - Marocco 5
SE - Svezia 5
TN - Tunisia 5
EG - Egitto 4
JM - Giamaica 4
JO - Giordania 4
NP - Nepal 4
PE - Perù 4
DZ - Algeria 3
GR - Grecia 3
LV - Lettonia 3
MY - Malesia 3
PA - Panama 3
VE - Venezuela 3
AU - Australia 2
AZ - Azerbaigian 2
BO - Bolivia 2
BY - Bielorussia 2
CH - Svizzera 2
CI - Costa d'Avorio 2
CR - Costa Rica 2
CZ - Repubblica Ceca 2
DO - Repubblica Dominicana 2
GE - Georgia 2
GT - Guatemala 2
HN - Honduras 2
IR - Iran 2
KZ - Kazakistan 2
MD - Moldavia 2
NZ - Nuova Zelanda 2
PT - Portogallo 2
RO - Romania 2
TT - Trinidad e Tobago 2
TW - Taiwan 2
UY - Uruguay 2
AM - Armenia 1
AO - Angola 1
BB - Barbados 1
BG - Bulgaria 1
ET - Etiopia 1
GA - Gabon 1
GY - Guiana 1
HR - Croazia 1
HT - Haiti 1
LB - Libano 1
LT - Lituania 1
LY - Libia 1
MG - Madagascar 1
MM - Myanmar 1
MU - Mauritius 1
NG - Nigeria 1
PR - Porto Rico 1
QA - Qatar 1
SK - Slovacchia (Repubblica Slovacca) 1
SV - El Salvador 1
TG - Togo 1
TH - Thailandia 1
Totale 4.847
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Città #
Santa Clara 774
Singapore 622
Hefei 259
Hong Kong 236
San Jose 143
Beijing 132
Lauterbourg 122
Seoul 102
Ho Chi Minh City 87
Ashburn 72
Hanoi 49
Los Angeles 44
Milan 29
Helsinki 28
New York 25
Dallas 24
São Paulo 24
Buffalo 14
Minamishinagawa 14
Rio de Janeiro 14
Haiphong 12
Lappeenranta 12
Belo Horizonte 11
Quito 11
Tokyo 11
Da Nang 10
Nuremberg 10
Perugia 10
Bengaluru 9
Council Bluffs 8
Falkenstein 8
Curitiba 7
Denver 7
Hải Dương 7
Warsaw 7
Asunción 6
Baghdad 6
Ribeirão Preto 6
Santiago 6
Tashkent 6
Vienna 6
Brasília 5
Brooklyn 5
Dhaka 5
Dublin 5
Guangzhou 5
Istanbul 5
Johannesburg 5
Mexico City 5
Orem 5
Porto Alegre 5
Stockholm 5
The Dalles 5
Thái Bình 5
Toronto 5
Biên Hòa 4
Campinas 4
Caxias do Sul 4
Chennai 4
Guayaquil 4
Jacksonville 4
João Pessoa 4
Juiz de Fora 4
Kyiv 4
Manchester 4
Nairobi 4
Petrópolis 4
Piracicaba 4
Recife 4
San Antonio 4
Shanghai 4
Tirana 4
Wuhan 4
Đông Hà 4
Amman 3
Amsterdam 3
Anápolis 3
Athens 3
Bandung 3
Belford Roxo 3
Boston 3
Brescia 3
Cairo 3
Can Tho 3
Fortaleza 3
Guarulhos 3
Houston 3
Ipatinga 3
Lages 3
Limeira 3
London 3
Manaus 3
Philadelphia 3
Phoenix 3
Riga 3
Riyadh 3
Salvador 3
San Francisco 3
Santo André 3
São Leopoldo 3
Totale 3.214
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Nome #
pi Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis 84
The nuclear electric quadrupole moment of gold 81
Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations 78
BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework 75
NHC-Gold-Alkyne Complexes: Influence of the Carbene Backbone on the Ion Pair Structure 74
Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds 71
Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes 69
Electron density fitting for the Coulomb problem in relativistic density-functional theory 67
PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python 66
Cyclization of 2-Alkynyldimethylaniline on Gold(I) Cationic and Neutral Complexes 66
Unraveling differences in aluminyl and carbene coordination chemistry: bonding in gold complexes and reactivity with carbon dioxide 61
Radical-like reactivity for dihydrogen activation by coinage metal-aluminyl complexes: computational evidence inspired by experimental main group chemistry 60
Back-Donation in High-Valent d(0) Metal Complexes: Does It Exist? The Case of Nb-v 59
Experimental and Theoretical Investigation of Ion Pairing in Gold(III) Catalysts 58
Monomeric gold hydrides for carbon dioxide reduction: ligand effect on the reactivity 58
Reactivity of a Gold-Aluminyl Complex with Carbon Dioxide: A Nucleophilic Gold? 57
An ETS-NOCV-based computational strategies for the characterization of concerted transition states involving CO2 54
Spin-Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces 53
Gold-Aluminyl and Gold-Diarylboryl Complexes: Bonding and Reactivity with Carbon Dioxide 53
Frozen-Density Embedding for Including Environmental Effects in the Dirac-Kohn-Sham Theory: An Implementation Based on Density Fitting and Prototyping Techniques 52
Mechanistic Study of Alkyne Insertion into Cu-Al and Au-Al Bonds: A Paradigm Shift for Coinage Metal Chemistry 51
Coinage Metal Effect on the Reduction of Carbon Dioxide with Monomeric Metal-Hydride Complexes 51
Chemical bond analysis for the entire periodic table: energy decomposition and natural orbitals for chemical valence in the four-component relativistic framework 51
Charge Displacement Analysis-A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds 50
Efficient Computation of Geometries for Gold Complexes 49
What Singles out Aluminyl Anions? A Comparative Computational Study of the Carbon Dioxide Insertion Reaction in Gold-Aluminyl, -Gallyl, and -Indyl Complexes 49
Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States 48
Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects 48
The Chemical Bond at the Bottom of the Periodic Table: The Case of the Heavy Astatine and the Super-Heavy Tennessine 47
Monitoring of the pre-equilibrium step in the alkyne hydration reaction catalyzed by au(Iii) complexes: A computational study based on experimental evidences 47
A combined NMR/DFT study on the ion pair structure of [((PR2R2)-R-1)Au(eta(2)-3-hexyne)]BF4 complexes 45
How reduced are nucleophilic gold complexes? 45
An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations 44
Charge-displacement analysis for excited states 44
The nature of the lead-iodine bond in PbI2: A case study for the modelling of lead halide perovskites 44
Widening the Landscape of Small Molecule Activation with Gold-Aluminyl Complexes: A Systematic Study of E−H (E=O, N) Bonds, SO2 and N2O Activation 44
Experimental and theoretical investigation of the cycloisomerization of N-propargylcarboxamide catalyzed by NHC-Au-X in green solvents 44
Advances in Charge Displacement Analysis 43
Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects 43
CHAPTER 26: Role of ion pairing in the mechanisms of Au(i)-catalysed reactions: Theory and experiment 42
Quantitative assessment of the carbocation/carbene character of the gold-carbene bond 41
Cooperative small molecule activation by apolar and weakly polar bonds through the lens of a suitable computational protocol 41
Spin-orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine 41
Full Parallel Implementation of an All-Electron Four-Component Dirac Kohn Sham Program 40
When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)(3)](0/-) and [(L)Au(CO)(0/+) 40
Halogen bond interaction: Role of hybridization and induction 39
Solvent-, Silver-, and Acid-Free NHC-Au-X Catalyzed Hydration of Alkynes. The Pivotal Role of the Counterion 38
Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled 38
Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis 37
The ligand effect on the oxidative addition of dioxygen to gold(I)-hydride complexes 37
Chemical Bond Mechanism for Helium Revealed by Electronic Excitation 37
The mechanism of the gold(i)-catalyzed Meyer-Schuster rearrangement of 1-phenyl-2-propyn-1-olvia4-endo-digcyclization 36
An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes 35
Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects 35
Efficient Parallel All-Electron Four-Component Dirac-Kohn Sham Program Using a Distributed Matrix Approach II 35
Computational strategies for a four-component Dirac-Kohn-Sham program: Implementation and first applications 33
H2O-CH4 and H2S-CH4 complexes: A direct comparison through molecular beam experiments and ab initio calculations 33
Revealing Charge-Transfer Effects in Gas-Phase Water Chemistry 33
Dioxygen insertion into the gold(I)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition 33
Experimental and theoretical evidence of charge transfer in weakly bound complexes of water 32
Charge-Displacement Analysis of the Interaction in the Ammonia-Noble Gas Complexes 32
Hydration of alkynes catalyzed by [Au(X)(L)(ppy)]X in the green solvent ?-valerolactone under acid-free conditions: The importance of the pre-equilibrium step 32
Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework 31
Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons 31
How pi back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes 31
Disentanglement of Donation and Back-Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes 31
Charge Transfer in Beryllium Bonds and Cooperativity of Beryllium and Halogen Bonds. A New Perspective 31
Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods 31
BERTHA and PyBERTHA: State of the art for full four-component Dirac-kohn-sham calculations 30
On the role of charge transfer in the stabilization of weakly bound complexes involving water and hydrogen sulphide molecules 30
DFT studies of beta-elimination reactions in water solution with different bases: Theory vs experiment 30
Intermolecular Interaction in the NH3-H-2 and H2O-H-2 Complexes by Molecular Beam Scattering Experiments: The Role of Charge Transfer 29
Computational strategies based on electron density fitting in relativistic density functional theory 29
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios 29
All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements 29
Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study 29
Anomalous ligand effect in gold(I)-catalyzed intramolecular hydroamination of alkynes 29
Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules 28
Computational strategies for a 4-component Dirac-Kohn-Sham program. Implementation and first applications 28
CHED 300-Charge transfer studies on simple molecular adducts of water and ammonia 28
Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases 28
Electronic density fitting for the Coloumb problem in relativistic density-functional theory 28
Tuning the Gold(I)-Carbon σ Bond in Gold-Alkynyl Complexes through Structural Modifications of the NHC Ancillary Ligand: Effect on Spectroscopic Observables and Reactivity 28
The Chemical Bond and s-d Hybridization in Coinage Metal(1) Cyanides 28
An indirect approach to the determination of the nuclear quadrupole moment by 4-component relativistic DFT in molecular calculations 27
C-13 NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe sigma Donation in Gold(I) Complexes 27
Turn-off and -on fluorescence switching of a self-assembled sensor for mercury(II) induced by anionic micelles 27
Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis 27
Diffusion NMR measurements on cationic linear gold(I) complexes 26
Parallelization of a relativistic DFT code 26
Ground and excited electronic states of AuH2via detachment energies on AuH2- using state-of-the-art relativistic calculations 26
A combined NMR/DFT study on the ion pair structure of [(PR12R2)Au(?2-3-hexyne)]BF4 complexes 26
Intermolecular Interaction in the H2S-H-2 Complex: Molecular Beam Scattering Experiments and Ab-Inito Calculations 26
On the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) Complexes 26
Unraveling the Anion/Ligand Interplay in the Reaction Mechanism of Gold(I)-Catalyzed Alkoxylation of Alkynes 25
Ubiquity of cis-Halide -> Isocyanide Direct Interligand Interaction in Organometallic Complexes 25
Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis 25
Molecular-Beam Scattering Experiments and Theoretical Calculations Probing Charge Transfer in Weakly Bound Complexes of Water 25
Parallelization of relativistic DFT 25
Relationship between the anion/cation relative orientation and the catalytic activity of nitrogen acyclic carbene-gold catalysts 25
Totale 4.083
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Categoria #
all - tutte 15.700
article - articoli 14.974
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 233
Totale 30.907
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2023/20241 0 0 0 0 0 0 0 0 0 0 0 1
2024/20252.273 5 9 144 63 730 171 19 100 65 96 454 417
2025/20262.673 209 316 274 406 486 72 427 136 121 174 52 0
Totale 4.947