CNR Institutional Research Information System

ALAGONA, GIULIANO
 Distribuzione geografica
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Continente #
NA - Nord America 659
AS - Asia 140
EU - Europa 13
Totale 812
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Nazione #
US - Stati Uniti d'America 659
SG - Singapore 129
CN - Cina 11
FI - Finlandia 6
IT - Italia 5
NL - Olanda 1
PL - Polonia 1
Totale 812
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Città #
Santa Clara 628
Singapore 95
Guangzhou 11
Helsinki 6
Forest City 2
Turin 2
Amsterdam 1
Fort Worth 1
Lodz 1
Washington 1
Totale 748
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Nome #
Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide 12
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 11
Hybrid Car-Parrinello Molecular Dynamics/Molecular Mechanics Simulations on the Second Proton Transfer in Triosephosphate Isomerase 10
B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity 10
5-Fluorouracil Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation 10
Corrigendum to: "Investigation of alkyl metal intermediates formation in the rhodium-catalyzed hydro-formylation: experimental and theoretical approaches" [Coord. Chem. Rev. 254 (2010) 696-706] 10
Protective activity of plicatin B against the human LDL oxidation induced in metal ion-dependent and -independent processes. Experimental and theoretical studies 9
Solvent Effects at the B3LYP/6-31G* Level on the Most Stable Diastereomer of Two Pterocarpans with Biological Activity 9
Computational Results Provide a Synthetically Unprecedented Explanation for the beta-Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates 9
The quest for the identification of the catalyst that favored the diastereoselective annulation reaction 9
Antioxidant properties of natural compounds through their copper(II) coordination ability 9
Ab Initio Modelling of Competitive Drug-Drug Interactions: 5-Fluorouracil Dimers in the Gas Phase and in Solution. 9
Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalysed by unmodified rhodium catalysts 9
The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene 9
Plicatin B Conformational Landscape and Affinity to Copper (I and II) Metal Cations. A DFT Study 9
Evidence for beta-Elimination Explains the Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates 9
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 9
Investigation of alkyl metal intermediates formation in the rhodium-catalyzed hydroformylation: experimental and theoretical approaches 9
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 9
Qual è il rate limiting step nella reazione di Wittig? Studio DFT in vacuo e in soluzione di THF con il PCM 9
A Combined ab initio and Free Energy Approach for Studying Enzyme Catalyzed Reaction Mechanisms 9
High linear regioselectivity in the rhodium-catalyzed hydro(deuterio)formylation of 3,4,4-trimethylpent-1-ene: the role of beta-hydride elimination 9
A Combined Circular Dichroism-Molecular Mechanics Approach to Define the Molecular Conformation of Cholic Acid Derivatives 9
Ab Initio Study of Preferential Interactions Between Aromatic Side Chains 9
Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group: Good Agreement between Theory and Experiment 8
DHAP-GAP Reversible Isomerisation Catalyzed by TIM Revisited using Hybrid Car-Parrinello MD/AMBER Simulations 8
Tautomeria Cheto-Enolica in beta-Dichetoni Lineari e Ciclici: Studio DFT in Vacuo e in Soluzione Acquosa 8
Effects of the Computational Description on Alkyl-Rhodium Intermediates in Chiral Olefin Hydroformylation 8
Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide 8
Ab Initio Investigation of the Methylimidazole-Indole Complexes, as Models of the Histidine-Tryptophan Pair 8
An FEP/QM Approach to the Second Proton Transfer in Triose-Phosphate Isomerase 8
Reazione di Wittig tra 2,4-dimetil-3-pirrol-1-il-pentanale e Trifenilmetilenfosforano in Vacuo e in Tetraidrofurano 8
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 8
Oxazaborolidine-Catalysed Reductions of Prochiral ketones: Quantum Mechanical Study of the Mechanism in Solution and in the Gas Phase 8
Effects of the Computational Description on Alkyl-Rhodium Transition States in Chiral Olefin Hydroformylation 8
Interplay of Intra- and Intermolecular H-Bonds for the Addition of a Water Molecule to the Neutral and N-Protonated Forms of Noradrenaline 8
Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds 8
QM/MM Approach to Study the Complex TRP-HIS in a Protein Environment 8
Plicatin B Conformational Landscape and Copper (I) and (II) Chelation Ability. A Comparative DFT Study 8
Do alkyl-rhodium reactant complex stabilities on each diastereoface account for hydroformylation stereoselectivity? 8
Conformational Analysis for Protonated Serotonin in Vacuo and in Aqueous Solution. Docking into a 5-HT2A Receptor Model 8
Human Oral Absorption Models Using a Neural Network Coupled Genetic Algorithm 8
Keto-enol tautomerism in linear and cyclic beta-diketones: A DFT study in vacuo and in solution 8
Confronto tra meccanismi sequenziali e concertati nella reazione di Wittig in vacuo e in THF 8
Complete 1,3 Asymmetric Induction into 3-Methyl-4-(3-Acetylpyrrol-1-yl)Butanal to 1-Acetyl-6-Methyl-8-Hydroxy-5,6,7,8-Tetrahydroindolizine Cyclization 8
Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Norepinephrine 8
Is the Bias Introduced in an FEP Calculation by Reparameterizing a Chemical Reaction Acceptable? 8
Selectivities in Hydroformylation Reactions of Variedly Substituted Cyclohexenes and Related Linear Substrates 8
Is the Second Proton Transfer in Triosephosphate Isomerase Intramolecular or His 95 Assisted? 8
Theoretical Investigation on the Oxazaborolidine-Ketone Interaction in Small Model Systems 8
Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds 8
Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process 8
Theoretical Prediction of Selectivities in Nonreversible and Reversible Hydroformylation Reactions Catalyzed by Unmodified Rh-Carbonyls 8
Antioxidant properties of pterocarpans through their copper(II) coordination ability. A DFT study in vacuo and in aqueous solution (PCM) 8
Caco-2 cell permeability modelling: a neural network coupled genetic algorithm approach 8
Solvent Effects on two Pterocarpans with Biological Activity: Continuum vs Discrete Approaches 8
B3LYP/6-31G* vs MMFF94 Conformational Landscapes of all the Possible Stereoisomers of a few Pterocarpans with Biological Activity 8
Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group 8
Analysis of the Interaction Energy for Various Oxazaborolidine-Ketone Adducts and Related Systems 8
Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds 8
Ab Initio Evaluation of the Strength of Hydrogen Bonding and Stacking Interactions 8
Antioxidant properties of natural compounds through their copper(II) chelating ability in vacuo and in aqueous solution (PCM) 8
Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin 8
Conformational Preferences of R-norepinephrine in the Gas Phase and in Aqueous Solution 7
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 7
B3LYP/6-31G* Conformational Preferences in Vacuo of Natural Isoflavonoid Pterocarpans with Antitumoral Activity 7
The Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters) 7
Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO) 7
Theoretical Studies on the Effects of Methods and Parameterization on the Calculated Free Energy of Hydration for Small Molecules 7
Ab Initio Theoretical Methods for Studying Intermolecular Forces 7
Secondary and Tertiary Rh-alkyl Intermediate Competition in the Hydroformylation of 1-methylcyclohexenes and Related Linear Olefins 7
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 7
Competing H-Bonds in N-Protonated Adrenaline 7
QM/FE Comparison between the through-Enediolate and through-Enediol Pathways in TIM 7
Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-catalysed Reduction of Acetophenone 7
Docking of protonated ethylamine neurotransmitters in rhodopsin-based receptor models 7
Continuum Solvation of Stable Conformers of Neutral and Protonated Noradrenaline in Vacuo and in the Presence of a Water Molecule 7
Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalysed Reduction of Acetophenone 7
Drug Delivery by Biodegradable Poly(Ester-Ether-Ester)s: a Tentative Theoretical Evaluation of the Interactions between Drug and Macromolecular Matrix 7
Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution 7
Computational Prediction of Regio- and Stereoselectivities in the Hydroformylation of Chiral Olefins 7
Can Computational Methods Explain and Even Predict Diastereoselectivity in the Rh-catalyzed Annulation of a Chiral Aldehyde? 7
Potere antiossidante della plicatina B e sua capacità di chelare il rame (II) 7
The Effect of Small Substituents in 5 or 6 position on the Properties of Indole. An ab initio 6-31G* Study. 7
Stability of Constrained Peptide-based Antagonist of Neurokinin A, as Described by ab initio, Semi-empirical and Empirical Calculations 7
Transferable Group Contributions for a Variety of Chemical Phenomena and Compound 7
Continuum Solvent Effects on Various Isomers of Bilirubin 7
Alkyl-Rhodium Transition State Stabilities as a Tool to Predict Regio- and Stereoselectivity in the Hydroformylation of Chiral Substrates 7
Protonated Serotonin Conformational Landscape in Vacuo and in Aqueous Solution (IEF-PCM): Role of Correlation Effects and Monohydration 7
Modelling Drug-Receptor Interactions in an Average Binding Site for NK2 7
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) 7
The Intramolecular Mechanism for the Second Proton Transfer in Triosephosphate Isomerase (TIM): A QM/FE Approach 7
Rhodium-catalyzed Hydroformylation of 3-(Pyrrol-1-yl)Alk-1-enes: Two Examples of High 1,2- and 1,3-Substrate-Induced Diastereoselectivity 7
Comparison between QM/MM Approaches in an Enzyme Catalyzed Reaction Mechanism 7
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 7
Competitive H-bonds in vacuo and in aqueous solution for N-protonated adrenaline and its monohydrated complexes 7
The agostic interaction in the branched intermediate explains the beta-regioselectivity in the Rh-catalyzed hydroformylation of 1,1-diphenylethene 7
The catalytic effect of water on the keto enol tautomerism. Pyruvate and acetylacetone: a computational challenge 7
BSSE Study of the Oxazaborolidine-Ketone Interaction in a Model System 7
Valutazione del ruolo del legame a idrogeno nella biodisponibilità di farmaci 7
Totale 796
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Categoria #
all - tutte 2.707
article - articoli 1.334
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 81
Totale 4.122
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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
2024/2025793 4 3 99 58 524 105 0 0 0 0 0 0
Totale 812