CNR Institutional Research Information System

BELPASSI, LEONARDO
 Distribuzione geografica
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Continente #
NA - Nord America 802
AS - Asia 201
EU - Europa 73
Totale 1.076
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Nazione #
US - Stati Uniti d'America 802
SG - Singapore 190
IT - Italia 37
FI - Finlandia 25
DE - Germania 10
HK - Hong Kong 5
CN - Cina 3
IR - Iran 2
AE - Emirati Arabi Uniti 1
NL - Olanda 1
Totale 1.076
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Città #
Santa Clara 767
Singapore 139
Helsinki 25
Milan 21
Falkenstein 8
Hong Kong 5
Perugia 4
Göttingen 2
Villongo 2
Fort Worth 1
Peschiera Borromeo 1
Totale 975
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Nome #
Monomeric gold hydrides for carbon dioxide reduction: ligand effect on the reactivity 15
What Singles out Aluminyl Anions? A Comparative Computational Study of the Carbon Dioxide Insertion Reaction in Gold-Aluminyl, -Gallyl, and -Indyl Complexes 14
Radical-like reactivity for dihydrogen activation by coinage metal-aluminyl complexes: computational evidence inspired by experimental main group chemistry 13
Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects 13
NHC-Gold-Alkyne Complexes: Influence of the Carbene Backbone on the Ion Pair Structure 12
PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python 12
Charge-displacement analysis for excited states 12
BERTHA and PyBERTHA: State of the art for full four-component Dirac-kohn-sham calculations 12
Coinage Metal Effect on the Reduction of Carbon Dioxide with Monomeric Metal-Hydride Complexes 12
Reactivity of a Gold-Aluminyl Complex with Carbon Dioxide: A Nucleophilic Gold? 12
Experimental and theoretical investigation of the cycloisomerization of N-propargylcarboxamide catalyzed by NHC-Au-X in green solvents 12
Unraveling differences in aluminyl and carbene coordination chemistry: bonding in gold complexes and reactivity with carbon dioxide 12
Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations 11
The nuclear electric quadrupole moment of gold 11
Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States 11
Frozen-Density Embedding for Including Environmental Effects in the Dirac-Kohn-Sham Theory: An Implementation Based on Density Fitting and Prototyping Techniques 11
The nature of the lead-iodine bond in PbI2: A case study for the modelling of lead halide perovskites 11
Disentanglement of Donation and Back-Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes 11
Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled 11
Halogen bond interaction: Role of hybridization and induction 11
Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects 11
The Chemical Bond at the Bottom of the Periodic Table: The Case of the Heavy Astatine and the Super-Heavy Tennessine 11
C-13 NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe sigma Donation in Gold(I) Complexes 11
All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements 11
Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds 10
pi Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis 10
BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework 10
Electron density fitting for the Coulomb problem in relativistic density-functional theory 10
Charge Displacement Analysis-A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds 10
An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations 10
Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis 10
Computational strategies for a four-component Dirac-Kohn-Sham program: Implementation and first applications 10
A combined NMR/DFT study on the ion pair structure of [((PR2R2)-R-1)Au(eta(2)-3-hexyne)]BF4 complexes 10
Mechanistic Study of Alkyne Insertion into Cu-Al and Au-Al Bonds: A Paradigm Shift for Coinage Metal Chemistry 10
An ETS-NOCV-based computational strategies for the characterization of concerted transition states involving CO2 10
Ubiquity of cis-Halide -> Isocyanide Direct Interligand Interaction in Organometallic Complexes 10
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 10
Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects 10
Parallelization of a relativistic DFT code 10
Charge-Displacement Analysis of the Interaction in the Ammonia-Noble Gas Complexes 10
Full Parallel Implementation of an All-Electron Four-Component Dirac Kohn Sham Program 10
How reduced are nucleophilic gold complexes? 10
Efficient Computation of Geometries for Gold Complexes 10
The ligand effect on the oxidative addition of dioxygen to gold(I)-hydride complexes 10
An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes 10
Spin-Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces 10
Experimental and Theoretical Investigation of Ion Pairing in Gold(III) Catalysts 10
Chemical Bond Mechanism for Helium Revealed by Electronic Excitation 10
Electronic density fitting for the Coloumb problem in relativistic density-functional theory 10
Gold-Aluminyl and Gold-Diarylboryl Complexes: Bonding and Reactivity with Carbon Dioxide 10
When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)(3)](0/-) and [(L)Au(CO)(0/+) 10
Monitoring of the pre-equilibrium step in the alkyne hydration reaction catalyzed by au(Iii) complexes: A computational study based on experimental evidences 10
The mechanism of the gold(i)-catalyzed Meyer-Schuster rearrangement of 1-phenyl-2-propyn-1-olvia4-endo-digcyclization 10
Relationship between the anion/cation relative orientation and the catalytic activity of nitrogen acyclic carbene-gold catalysts 10
Efficient Parallel All-Electron Four-Component Dirac-Kohn Sham Program Using a Distributed Matrix Approach II 10
Turn-off and -on fluorescence switching of a self-assembled sensor for mercury(II) induced by anionic micelles 10
Molecular-beam study of the ammonia-noble gas systems: Characterization of the isotropic interaction and insights into the nature of the intermolecular potential 10
Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis 10
Relativistic quantum chemistry involving heavy atoms (vol 29, pg 209, 2018) 10
Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions 10
CHAPTER 26: Role of ion pairing in the mechanisms of Au(i)-catalysed reactions: Theory and experiment 10
Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study 10
On the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) Complexes 10
Anomalous ligand effect in gold(I)-catalyzed intramolecular hydroamination of alkynes 10
Charge Transfer in Beryllium Bonds and Cooperativity of Beryllium and Halogen Bonds. A New Perspective 10
The Chemical Bond and s-d Hybridization in Coinage Metal(1) Cyanides 10
Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes 9
Back-Donation in High-Valent d(0) Metal Complexes: Does It Exist? The Case of Nb-v 9
Advances in Charge Displacement Analysis 9
Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory 9
H2O-CH4 and H2S-CH4 complexes: A direct comparison through molecular beam experiments and ab initio calculations 9
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios 9
How pi back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes 9
Computational strategies for a 4-component Dirac-Kohn-Sham program. Implementation and first applications 9
An indirect approach to the determination of the nuclear quadrupole moment by 4-component relativistic DFT in molecular calculations 9
DFT studies of beta-elimination reactions in water solution with different bases: Theory vs experiment 9
Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis 9
Ground and excited electronic states of AuH2via detachment energies on AuH2- using state-of-the-art relativistic calculations 9
Molecular-Beam Scattering Experiments and Theoretical Calculations Probing Charge Transfer in Weakly Bound Complexes of Water 9
Solvent-, Silver-, and Acid-Free NHC-Au-X Catalyzed Hydration of Alkynes. The Pivotal Role of the Counterion 9
Parallelization of relativistic DFT 9
Dioxygen insertion into the gold(I)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition 9
Fluorescent signal transduction in a self-assembled Hg2+ chemosensor tuned by various interactions in micellar aqueous environment 9
The Electronic Structure of Alkali Aurides. A Four-Component Dirac-Kohn-Sham Study 9
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 9
Alkyne Activation with Gold(III) Complexes: A Quantitative Assessment of the Ligand Effect by Charge-Displacement Analysis 9
Intermolecular Interaction in the H2S-H-2 Complex: Molecular Beam Scattering Experiments and Ab-Inito Calculations 9
Spin-orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine 9
Oligothiophenes nano-organised on a cyclotetrasiloxane scaffold as a model of a silica-bound monolayer: evidence for intramolecular excimer formation 9
Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods 9
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 9
Cyclization of 2-Alkynyldimethylaniline on Gold(I) Cationic and Neutral Complexes 8
Experimental and theoretical evidence of charge transfer in weakly bound complexes of water 8
Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework 8
Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons 8
Quantitative assessment of the carbocation/carbene character of the gold-carbene bond 8
Intermolecular Interaction in the NH3-H-2 and H2O-H-2 Complexes by Molecular Beam Scattering Experiments: The Role of Charge Transfer 8
Unraveling the Anion/Ligand Interplay in the Reaction Mechanism of Gold(I)-Catalyzed Alkoxylation of Alkynes 8
Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules 8
Computational strategies based on electron density fitting in relativistic density functional theory 8
Totale 1.000
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Categoria #
all - tutte 4.146
article - articoli 3.932
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 70
Totale 8.148
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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
2024/20251.141 5 9 144 63 730 171 19 0 0 0 0 0
Totale 1.142