CNR Institutional Research Information System

BELPASSI, LEONARDO
 Distribuzione geografica
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Continente #
AS - Asia 2.440
NA - Nord America 2.030
EU - Europa 543
SA - Sud America 509
Continente sconosciuto - Info sul continente non disponibili 100
AF - Africa 43
OC - Oceania 4
Totale 5.669
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Nazione #
US - Stati Uniti d'America 1.945
SG - Singapore 1.068
CN - Cina 575
BR - Brasile 390
HK - Hong Kong 242
VN - Vietnam 235
FR - Francia 135
IT - Italia 126
KR - Corea 104
NL - Olanda 83
FI - Finlandia 43
AR - Argentina 34
IN - India 34
GB - Regno Unito 31
BD - Bangladesh 30
DE - Germania 30
CA - Canada 29
EC - Ecuador 26
ID - Indonesia 26
JP - Giappone 25
CO - Colombia 19
MX - Messico 19
AT - Austria 14
IL - Israele 13
JM - Giamaica 13
PH - Filippine 13
UA - Ucraina 13
ES - Italia 12
CL - Cile 11
IQ - Iraq 11
PY - Paraguay 11
ZA - Sudafrica 10
VE - Venezuela 9
MY - Malesia 8
PL - Polonia 8
SA - Arabia Saudita 8
TR - Turchia 8
RU - Federazione Russa 7
AE - Emirati Arabi Uniti 6
CR - Costa Rica 6
KE - Kenya 6
UZ - Uzbekistan 6
AL - Albania 5
IE - Irlanda 5
MA - Marocco 5
SE - Svezia 5
TN - Tunisia 5
EG - Egitto 4
JO - Giordania 4
NP - Nepal 4
PE - Perù 4
DO - Repubblica Dominicana 3
DZ - Algeria 3
GR - Grecia 3
LV - Lettonia 3
MD - Moldavia 3
PA - Panama 3
AU - Australia 2
AZ - Azerbaigian 2
BB - Barbados 2
BO - Bolivia 2
BY - Bielorussia 2
CH - Svizzera 2
CI - Costa d'Avorio 2
CZ - Repubblica Ceca 2
EE - Estonia 2
GE - Georgia 2
GT - Guatemala 2
HN - Honduras 2
IR - Iran 2
KZ - Kazakistan 2
NZ - Nuova Zelanda 2
PT - Portogallo 2
RO - Romania 2
TH - Thailandia 2
TT - Trinidad e Tobago 2
TW - Taiwan 2
UY - Uruguay 2
AM - Armenia 1
AO - Angola 1
BE - Belgio 1
BG - Bulgaria 1
BH - Bahrain 1
ET - Etiopia 1
GA - Gabon 1
GY - Guiana 1
HR - Croazia 1
HT - Haiti 1
KG - Kirghizistan 1
KW - Kuwait 1
LA - Repubblica Popolare Democratica del Laos 1
LB - Libano 1
LT - Lituania 1
LY - Libia 1
MG - Madagascar 1
MM - Myanmar 1
MU - Mauritius 1
NG - Nigeria 1
NI - Nicaragua 1
PR - Porto Rico 1
Totale 5.565
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Città #
Santa Clara 779
Singapore 624
Hefei 259
San Jose 258
Hong Kong 236
Beijing 132
Ashburn 126
Lauterbourg 122
Seoul 102
Ho Chi Minh City 88
Hanoi 49
Los Angeles 45
Milan 32
Helsinki 30
New York 29
Dallas 26
São Paulo 24
Buffalo 19
Council Bluffs 14
Minamishinagawa 14
Rio de Janeiro 14
Haiphong 12
Lappeenranta 12
Quito 12
Belo Horizonte 11
Phoenix 11
Tokyo 11
Da Nang 10
Nuremberg 10
Perugia 10
Bengaluru 9
Kingston 9
Brasília 8
Chicago 8
Falkenstein 8
Philadelphia 8
Washington 8
Brooklyn 7
Curitiba 7
Denver 7
Hải Dương 7
Jacksonville 7
Warsaw 7
Asunción 6
Atlanta 6
Baghdad 6
Boardman 6
Dhaka 6
Guayaquil 6
Istanbul 6
Porto Alegre 6
Ribeirão Preto 6
Santiago 6
Tashkent 6
Toronto 6
Vienna 6
Dublin 5
Guangzhou 5
Houston 5
Johannesburg 5
Mexico City 5
Miami 5
Nairobi 5
Orem 5
Pittsburgh 5
Queens 5
Richmond 5
San Antonio 5
Stockholm 5
The Bronx 5
The Dalles 5
Thái Bình 5
Athens 4
Biên Hòa 4
Bogotá 4
Boston 4
Cairo 4
Campinas 4
Caracas 4
Caxias do Sul 4
Chennai 4
Cleveland 4
Colorado Springs 4
Columbus 4
João Pessoa 4
Juiz de Fora 4
Kyiv 4
Lakeland 4
Las Vegas 4
Manchester 4
Milwaukee 4
Nashville 4
Petrópolis 4
Piracicaba 4
Recife 4
Rome 4
San José 4
Shanghai 4
Tirana 4
Wuhan 4
Totale 3.491
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Nome #
pi Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis 89
The nuclear electric quadrupole moment of gold 85
Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations 82
NHC-Gold-Alkyne Complexes: Influence of the Carbene Backbone on the Ion Pair Structure 82
BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework 80
Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes 79
Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds 77
PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python 72
Cyclization of 2-Alkynyldimethylaniline on Gold(I) Cationic and Neutral Complexes 71
Electron density fitting for the Coulomb problem in relativistic density-functional theory 71
Unraveling differences in aluminyl and carbene coordination chemistry: bonding in gold complexes and reactivity with carbon dioxide 66
Radical-like reactivity for dihydrogen activation by coinage metal-aluminyl complexes: computational evidence inspired by experimental main group chemistry 65
Back-Donation in High-Valent d(0) Metal Complexes: Does It Exist? The Case of Nb-v 63
Experimental and Theoretical Investigation of Ion Pairing in Gold(III) Catalysts 63
Monomeric gold hydrides for carbon dioxide reduction: ligand effect on the reactivity 63
Reactivity of a Gold-Aluminyl Complex with Carbon Dioxide: A Nucleophilic Gold? 62
Spin-Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces 62
Frozen-Density Embedding for Including Environmental Effects in the Dirac-Kohn-Sham Theory: An Implementation Based on Density Fitting and Prototyping Techniques 59
An ETS-NOCV-based computational strategies for the characterization of concerted transition states involving CO2 58
Coinage Metal Effect on the Reduction of Carbon Dioxide with Monomeric Metal-Hydride Complexes 58
Gold-Aluminyl and Gold-Diarylboryl Complexes: Bonding and Reactivity with Carbon Dioxide 57
Chemical bond analysis for the entire periodic table: energy decomposition and natural orbitals for chemical valence in the four-component relativistic framework 57
Charge Displacement Analysis-A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds 56
Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States 56
What Singles out Aluminyl Anions? A Comparative Computational Study of the Carbon Dioxide Insertion Reaction in Gold-Aluminyl, -Gallyl, and -Indyl Complexes 55
Mechanistic Study of Alkyne Insertion into Cu-Al and Au-Al Bonds: A Paradigm Shift for Coinage Metal Chemistry 53
Efficient Computation of Geometries for Gold Complexes 53
Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects 53
The Chemical Bond at the Bottom of the Periodic Table: The Case of the Heavy Astatine and the Super-Heavy Tennessine 53
Charge-displacement analysis for excited states 52
Monitoring of the pre-equilibrium step in the alkyne hydration reaction catalyzed by au(Iii) complexes: A computational study based on experimental evidences 52
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 51
Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects 51
An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations 50
A combined NMR/DFT study on the ion pair structure of [((PR2R2)-R-1)Au(eta(2)-3-hexyne)]BF4 complexes 50
How reduced are nucleophilic gold complexes? 50
Advances in Charge Displacement Analysis 49
Quantitative assessment of the carbocation/carbene character of the gold-carbene bond 49
The nature of the lead-iodine bond in PbI2: A case study for the modelling of lead halide perovskites 49
Spin-orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine 48
Experimental and theoretical investigation of the cycloisomerization of N-propargylcarboxamide catalyzed by NHC-Au-X in green solvents 47
Solvent-, Silver-, and Acid-Free NHC-Au-X Catalyzed Hydration of Alkynes. The Pivotal Role of the Counterion 46
Chemical Bond Mechanism for Helium Revealed by Electronic Excitation 46
Cooperative small molecule activation by apolar and weakly polar bonds through the lens of a suitable computational protocol 45
When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)(3)](0/-) and [(L)Au(CO)(0/+) 45
Full Parallel Implementation of an All-Electron Four-Component Dirac Kohn Sham Program 44
Efficient Parallel All-Electron Four-Component Dirac-Kohn Sham Program Using a Distributed Matrix Approach II 44
CHAPTER 26: Role of ion pairing in the mechanisms of Au(i)-catalysed reactions: Theory and experiment 44
Charge-Displacement Analysis of the Interaction in the Ammonia-Noble Gas Complexes 43
Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled 43
The ligand effect on the oxidative addition of dioxygen to gold(I)-hydride complexes 43
Halogen bond interaction: Role of hybridization and induction 42
An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes 42
Computational strategies for a four-component Dirac-Kohn-Sham program: Implementation and first applications 41
Revealing Charge-Transfer Effects in Gas-Phase Water Chemistry 41
Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects 41
Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis 40
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 40
The mechanism of the gold(i)-catalyzed Meyer-Schuster rearrangement of 1-phenyl-2-propyn-1-olvia4-endo-digcyclization 39
Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods 39
Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons 38
Intermolecular Interaction in the NH3-H-2 and H2O-H-2 Complexes by Molecular Beam Scattering Experiments: The Role of Charge Transfer 37
Dioxygen insertion into the gold(I)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition 37
Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis 37
Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study 37
H2O-CH4 and H2S-CH4 complexes: A direct comparison through molecular beam experiments and ab initio calculations 36
Experimental and theoretical evidence of charge transfer in weakly bound complexes of water 35
On the role of charge transfer in the stabilization of weakly bound complexes involving water and hydrogen sulphide molecules 35
DFT studies of beta-elimination reactions in water solution with different bases: Theory vs experiment 35
C-13 NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe sigma Donation in Gold(I) Complexes 35
Anomalous ligand effect in gold(I)-catalyzed intramolecular hydroamination of alkynes 35
BERTHA and PyBERTHA: State of the art for full four-component Dirac-kohn-sham calculations 34
How pi back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes 34
Diffusion NMR measurements on cationic linear gold(I) complexes 34
All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements 34
Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework 33
Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules 33
Computational strategies based on electron density fitting in relativistic density functional theory 33
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios 33
An indirect approach to the determination of the nuclear quadrupole moment by 4-component relativistic DFT in molecular calculations 33
Disentanglement of Donation and Back-Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes 33
Charge Transfer in Beryllium Bonds and Cooperativity of Beryllium and Halogen Bonds. A New Perspective 33
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 33
The Chemical Bond and s-d Hybridization in Coinage Metal(1) Cyanides 33
Unraveling the Anion/Ligand Interplay in the Reaction Mechanism of Gold(I)-Catalyzed Alkoxylation of Alkynes 32
CHED 300-Charge transfer studies on simple molecular adducts of water and ammonia 32
Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases 32
Turn-off and -on fluorescence switching of a self-assembled sensor for mercury(II) induced by anionic micelles 32
Relativistic quantum chemistry involving heavy atoms (vol 29, pg 209, 2018) 32
Intermolecular Interaction in the H2S-H-2 Complex: Molecular Beam Scattering Experiments and Ab-Inito Calculations 32
Computational strategies for a 4-component Dirac-Kohn-Sham program. Implementation and first applications 31
Parallelization of a relativistic DFT code 31
Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis 31
Ground and excited electronic states of AuH2via detachment energies on AuH2- using state-of-the-art relativistic calculations 31
A combined NMR/DFT study on the ion pair structure of [(PR12R2)Au(?2-3-hexyne)]BF4 complexes 31
Electronic density fitting for the Coloumb problem in relativistic density-functional theory 31
On the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) Complexes 31
Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory 30
Ubiquity of cis-Halide -> Isocyanide Direct Interligand Interaction in Organometallic Complexes 30
Parallelization of relativistic DFT 30
Totale 4.635
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Categoria #
all - tutte 19.218
article - articoli 18.318
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 274
Totale 37.810
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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
2025/20262.831 209 316 274 406 486 72 427 136 121 174 60 150
2026/2027564 117 152 295 0 0 0 0 0 0 0 0 0
Totale 5.669