CNR Institutional Research Information System

GHIO, CATERINA ENRICA
 Distribuzione geografica
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Continente #
AS - Asia 1.600
NA - Nord America 957
EU - Europa 854
SA - Sud America 360
AF - Africa 31
Totale 3.802
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Nazione #
US - Stati Uniti d'America 925
SG - Singapore 688
RU - Federazione Russa 655
CN - Cina 352
BR - Brasile 307
VN - Vietnam 175
HK - Hong Kong 169
FR - Francia 107
KR - Corea 68
JP - Giappone 48
IT - Italia 23
BD - Bangladesh 20
IN - India 20
GB - Regno Unito 16
AR - Argentina 14
MX - Messico 13
TR - Turchia 13
CO - Colombia 12
DE - Germania 11
CA - Canada 10
EC - Ecuador 10
CL - Cile 9
IL - Israele 9
ES - Italia 8
ID - Indonesia 8
NL - Olanda 7
FI - Finlandia 6
ZA - Sudafrica 6
DZ - Algeria 5
IQ - Iraq 5
AZ - Azerbaigian 4
EG - Egitto 4
MA - Marocco 4
NP - Nepal 4
PL - Polonia 4
UA - Ucraina 4
GT - Guatemala 3
MY - Malesia 3
PE - Perù 3
SN - Senegal 3
TN - Tunisia 3
AT - Austria 2
CH - Svizzera 2
DO - Repubblica Dominicana 2
JM - Giamaica 2
KE - Kenya 2
PH - Filippine 2
SA - Arabia Saudita 2
UY - Uruguay 2
UZ - Uzbekistan 2
AL - Albania 1
BA - Bosnia-Erzegovina 1
BO - Bolivia 1
CI - Costa d'Avorio 1
ET - Etiopia 1
GE - Georgia 1
GQ - Guinea Equatoriale 1
HN - Honduras 1
HU - Ungheria 1
JO - Giordania 1
KW - Kuwait 1
KZ - Kazakistan 1
MD - Moldavia 1
MN - Mongolia 1
NG - Nigeria 1
NO - Norvegia 1
PK - Pakistan 1
PT - Portogallo 1
PY - Paraguay 1
QA - Qatar 1
RO - Romania 1
SE - Svezia 1
SK - Slovacchia (Repubblica Slovacca) 1
SV - El Salvador 1
TW - Taiwan 1
VE - Venezuela 1
Totale 3.802
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Città #
Santa Clara 610
Singapore 401
Hefei 168
Hong Kong 167
Lauterbourg 83
Seoul 67
Hanoi 59
San Jose 58
Ho Chi Minh City 57
Beijing 47
Tokyo 38
Ashburn 35
São Paulo 23
Rio de Janeiro 17
Los Angeles 15
Buffalo 13
Da Nang 12
Guangzhou 11
Orem 10
Dallas 9
Biên Hòa 8
Brasília 8
Dhaka 8
Minamishinagawa 8
New York 8
Belo Horizonte 7
Contagem 7
Bengaluru 6
San Francisco 6
Curitiba 5
Goiânia 5
Helsinki 5
Ipatinga 5
Istanbul 5
Rome 5
Caxias do Sul 4
Frankfurt am Main 4
Guayaquil 4
Manaus 4
Mexico City 4
Ribeirão Preto 4
Ankara 3
Baku 3
Chicago 3
Dakar 3
Franca 3
Hyderabad 3
Johannesburg 3
Mauá 3
Ninh Bình 3
Osasco 3
Philadelphia 3
Porto Alegre 3
Quận Một 3
Santiago 3
Thái Bình 3
Toronto 3
Ambato 2
Amsterdam 2
Araraquara 2
Bragança Paulista 2
Cabo Frio 2
Cajamar 2
Campinas 2
Campo Grande 2
Canoas 2
Carmo do Rio Claro 2
Charlotte 2
Chittagong 2
Chongqing 2
Cleveland 2
Denpasar 2
Denver 2
Duque de Caxias 2
Feira de Santana 2
Forest City 2
Fortaleza 2
Guatemala City 2
Hòa Bình 2
Hải Dương 2
Itapemirim 2
Kathmandu 2
Kingston 2
Kolkata 2
Kuala Lumpur 2
La Plata 2
Macaé 2
Madrid 2
Maicao 2
Manchester 2
Marseille 2
Medellín 2
Mendoza 2
Modesto 2
Nairobi 2
Najaf 2
Nam Định 2
New Delhi 2
Nuremberg 2
Parauapebas 2
Totale 2.154
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Nome #
The quest for the identification of the catalyst that favored the diastereoselective annulation reaction 690
Solvent Effects at the B3LYP/6-31G* Level on the Most Stable Diastereomer of Two Pterocarpans with Biological Activity 76
Computational Results Provide a Synthetically Unprecedented Explanation for the beta-Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates 73
Hybrid Car-Parrinello Molecular Dynamics/Molecular Mechanics Simulations on the Second Proton Transfer in Triosephosphate Isomerase 64
Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group: Good Agreement between Theory and Experiment 60
DHAP-GAP Reversible Isomerisation Catalyzed by TIM Revisited using Hybrid Car-Parrinello MD/AMBER Simulations 58
Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide 51
Conformational Preferences of R-norepinephrine in the Gas Phase and in Aqueous Solution 48
B3LYP/6-31G* Conformational Preferences in Vacuo of Natural Isoflavonoid Pterocarpans with Antitumoral Activity 46
Ab Initio Modelling of Competitive Drug-Drug Interactions: 5-Fluorouracil Dimers in the Gas Phase and in Solution. 45
Plicatin B Conformational Landscape and Affinity to Copper (I and II) Metal Cations. A DFT Study 45
Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO) 43
Rhodium-Catalyzed Hydroformylation of Ketal-Masked beta-Isophorone: Computational Explanation for the Unexpected Reaction Evolution of the Tertiary Rh-Alkyl via an Exocyclic beta-Elimination Derivative 43
The Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters) 41
Stepwise vs concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide 41
Rhodium-catalyzed deuteroformylation of the ketal-masked beta-isophorone: Evidence for a tertiary alkyl rhodium intermediate as a precursor of the main reaction product acetaldehyde derivative 40
Qual è il rate limiting step nella reazione di Wittig? Studio DFT in vacuo e in soluzione di THF con il PCM 39
The catalytic effect of water on the keto enol tautomerism. Pyruvate and acetylacetone: a computational challenge 39
Antioxidant properties of natural compounds through their copper(II) coordination ability 38
Selectivities in Hydroformylation Reactions of Variedly Substituted Cyclohexenes and Related Linear Substrates 38
Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide 37
Keto-enol tautomerism in linear and cyclic beta-diketones: A DFT study in vacuo and in solution 37
Caco-2 cell permeability modelling: a neural network coupled genetic algorithm approach 37
B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity 36
Confronto tra meccanismi sequenziali e concertati nella reazione di Wittig in vacuo e in THF 36
Investigation of alkyl metal intermediates formation in the rhodium-catalyzed hydroformylation: experimental and theoretical approaches 36
Substrate directed 1,3-asymmetric induction in rhodium-catalyzed hydroformylation of chiral vinyl ethers: the outstanding case of (R)-1-phenyl-2,2-dimethylpropyl vinylether 34
Theoretical Prediction of Selectivities in Nonreversible and Reversible Hydroformylation Reactions Catalyzed by Unmodified Rh-Carbonyls 34
Antioxidant properties of natural compounds through their copper(II) chelating ability in vacuo and in aqueous solution (PCM) 34
Theoretical Studies on the Effects of Methods and Parameterization on the Calculated Free Energy of Hydration for Small Molecules 33
Do alkyl-rhodium reactant complex stabilities on each diastereoface account for hydroformylation stereoselectivity? 33
Antioxidant properties of pterocarpans through their copper(II) coordination ability. A DFT study in vacuo and in aqueous solution (PCM) 33
The Intramolecular Mechanism for the Second Proton Transfer in Triosephosphate Isomerase (TIM): A QM/FE Approach 33
Ab Initio Evaluation of the Strength of Hydrogen Bonding and Stacking Interactions 33
Interplay of Intra- and Intermolecular H-Bonds for the Addition of a Water Molecule to the Neutral and N-Protonated Forms of Noradrenaline 32
Is the Second Proton Transfer in Triosephosphate Isomerase Intramolecular or His 95 Assisted? 32
A Combined ab initio and Free Energy Approach for Studying Enzyme Catalyzed Reaction Mechanisms 32
Effects of the Computational Description on Alkyl-Rhodium Intermediates in Chiral Olefin Hydroformylation 31
A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine 31
Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Norepinephrine 31
Tautomeria Cheto-Enolica in beta-Dichetoni Lineari e Ciclici: Studio DFT in Vacuo e in Soluzione Acquosa 30
An FEP/QM Approach to the Second Proton Transfer in Triose-Phosphate Isomerase 30
Partially folded states of HIV-1 protease: Molecular dynamics simulations and ligand binding 30
QM/MM Approach to Study the Complex TRP-HIS in a Protein Environment 30
Plicatin B Conformational Landscape and Copper (I) and (II) Chelation Ability. A Comparative DFT Study 30
Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process 30
Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group 30
Is the Bias Introduced in an FEP Calculation by Parameterizing a QM Reaction Acceptable? Comparison with Car-Parrinello MD/AMBER Results for the Second Proton Transfer in Triosephosphate Isomerase (TIM) 30
The agostic interaction in the branched intermediate explains the beta-regioselectivity in the Rh-catalyzed hydroformylation of 1,1-diphenylethene 30
Ab Initio Theoretical Methods for Studying Intermolecular Forces 29
Reazione di Wittig tra 2,4-dimetil-3-pirrol-1-il-pentanale e Trifenilmetilenfosforano in Vacuo e in Tetraidrofurano 29
Secondary and Tertiary Rh-alkyl Intermediate Competition in the Hydroformylation of 1-methylcyclohexenes and Related Linear Olefins 28
Competing H-Bonds in N-Protonated Adrenaline 28
Drug Delivery by Biodegradable Poly(Ester-Ether-Ester)s: a Tentative Theoretical Evaluation of the Interactions between Drug and Macromolecular Matrix 28
Theoretical Investigation on the Oxazaborolidine-Ketone Interaction in Small Model Systems 28
Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds 28
Potere antiossidante della plicatina B e sua capacità di chelare il rame (II) 28
Alkyl-Rhodium Transition State Stabilities as a Tool to Predict Regio- and Stereoselectivity in the Hydroformylation of Chiral Substrates 28
A Combined Circular Dichroism-Molecular Mechanics Approach to Define the Molecular Conformation of Cholic Acid Derivatives 28
Olefin Insertion into the Rhodium-Hydrogen Bond as the Step Determining the Regioselectivity of Rhodium-Catalyzed Hydroformylation of Vinyl Substrates: Comparison between Theoretical and Experimental Results 27
Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution 27
Evidence for beta-Elimination Explains the Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates 27
Is the Bias Introduced in an FEP Calculation by Reparameterizing a Chemical Reaction Acceptable? 27
Can Computational Methods Explain and Even Predict Diastereoselectivity in the Rh-catalyzed Annulation of a Chiral Aldehyde? 27
Ab Initio Study of Preferential Interactions Between Aromatic Side Chains 27
Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin 27
Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds 26
Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalysed Reduction of Acetophenone 26
Side Chain Dynamics and Alternative Hydrogen Bonding in the Mechanism of Protein Thermostabilization 26
5-Fluorouracil Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation 26
Valutazione del ruolo del legame a idrogeno nella biodisponibilità di farmaci 26
Theoretical Investigation of the Histidine-Tryptophan Preferential Interactions 26
QM/MM methods and applications 25
QM/FE Comparison between the through-Enediolate and through-Enediol Pathways in TIM 25
Oxazaborolidine-Catalysed Reductions of Prochiral ketones: Quantum Mechanical Study of the Mechanism in Solution and in the Gas Phase 25
Effects of the Computational Description on Alkyl-Rhodium Transition States in Chiral Olefin Hydroformylation 25
Continuum Solvation of Stable Conformers of Neutral and Protonated Noradrenaline in Vacuo and in the Presence of a Water Molecule 25
The Effect of Small Substituents in 5 or 6 position on the Properties of Indole. An ab initio 6-31G* Study. 25
Rhodium-catalyzed Hydroformylation of 3-(Pyrrol-1-yl)Alk-1-enes: Two Examples of High 1,2- and 1,3-Substrate-Induced Diastereoselectivity 25
Ab Initio Investigation of the Methylimidazole-Indole Complexes, as Models of the Histidine-Tryptophan Pair 24
Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-catalysed Reduction of Acetophenone 24
Conformational Analysis for Protonated Serotonin in Vacuo and in Aqueous Solution. Docking into a 5-HT2A Receptor Model 24
Stability of Constrained Peptide-based Antagonist of Neurokinin A, as Described by ab initio, Semi-empirical and Empirical Calculations 24
Structure and dynamics of the hydrogen-bond network around (R,R)-pterocarpans with biological activity in aqueous solution 24
Computational Prediction of Regio- and Stereoselectivities in the Hydroformylation of Chiral Olefins 23
Transferable Group Contributions for a Variety of Chemical Phenomena and Compound 23
Solvent Effects on two Pterocarpans with Biological Activity: Continuum vs Discrete Approaches 23
Continuum Solvent Effects on Various Isomers of Bilirubin 23
Protonated Serotonin Conformational Landscape in Vacuo and in Aqueous Solution (IEF-PCM): Role of Correlation Effects and Monohydration 23
Competitive H-bonds in vacuo and in aqueous solution for N-protonated adrenaline and its monohydrated complexes 23
Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds 22
B3LYP/6-31G* vs MMFF94 Conformational Landscapes of all the Possible Stereoisomers of a few Pterocarpans with Biological Activity 21
Comparison between QM/MM Approaches in an Enzyme Catalyzed Reaction Mechanism 21
Cholic Acid Derivatives Containing both 2-Naphthylcarbamate and 3,5-Dinitrophenylcarbamate Groups: A Combined Circular Dichroism-Molecular Mechanics Approach to the Definition of their Molecular Conformation 21
Docking of protonated ethylamine neurotransmitters in rhodopsin-based receptor models 20
Modelling Drug-Receptor Interactions in an Average Binding Site for NK2 19
Analysis of the Interaction Energy for Various Oxazaborolidine-Ketone Adducts and Related Systems 19
BSSE Study of the Oxazaborolidine-Ketone Interaction in a Model System 19
Human Oral Absorption Models Using a Neural Network Coupled Genetic Algorithm 17
Totale 3.802
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Categoria #
all - tutte 11.583
article - articoli 5.584
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 384
Totale 17.551
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2023/202419 0 0 0 0 0 0 0 0 1 0 13 5
2024/20251.427 4 3 89 54 505 102 23 7 5 11 330 294
2025/20262.356 93 211 222 277 295 24 261 81 751 92 49 0
Totale 3.802