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CATERINA ENRICA GHIO
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- The catalytic effect of water on the ketoenol tautomerism. Pyruvate and acetylacetone: a computational challenge (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group: Good Agreement between Theory and Experiment (Articolo in rivista) (Prodotto della ricerca)
- Continuum Solvation of Stable Conformers of Neutral and Protonated Noradrenaline in Vacuo and in the Presence of a Water Molecule (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Oxazaborolidine-Catalysed Reductions of Prochiral ketones: Quantum Mechanical Study of the Mechanism in Solution and in the Gas Phase (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Comparison between QM/MM Approaches in an Enzyme Catalyzed Reaction Mechanism (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Antioxidant properties of natural compounds through their copper(II) coordination ability (Comunicazione a convegno) (Prodotto della ricerca)
- Theoretical Prediction of Selectivities in Nonreversible and Reversible Hydroformylation Reactions Catalyzed by Unmodified Rh-Carbonyls (Comunicazione a convegno) (Prodotto della ricerca)
- Antioxidant properties of natural compounds through their copper(II) chelating ability in vacuo and in aqueous solution (PCM) (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Qual è il rate limiting step nella reazione di Wittig? Studio DFT in vacuo e in soluzione di THF con il PCM (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- 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 (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Selectivities in Hydroformylation Reactions of Variedly Substituted Cyclohexenes and Related Linear Substrates (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Keto-enol tautomerism in linear and cyclic beta-diketones: A DFT study in vacuo and in solution (Articolo in rivista) (Prodotto della ricerca)
- Can Computational Methods Explain and Even Predict Diastereoselectivity in the Rh-catalyzed Annulation of a Chiral Aldehyde? (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Conformational Analysis for Protonated Serotonin in Vacuo and in Aqueous Solution. Docking into a 5-HT2A Receptor Model (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Reazione di Wittig tra 2,4-dimetil-3-pirrol-1-il-pentanale e Trifenilmetilenfosforano in Vacuo e in Tetraidrofurano (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- DHAP-GAP Reversible Isomerisation Catalyzed by TIM Revisited using Hybrid Car-Parrinello MD/AMBER Simulations (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Interplay of Intra- and Intermolecular H-Bonds for the Addition of a Water Molecule to the Neutral and N-Protonated Forms of Noradrenaline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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 (Articolo in rivista) (Prodotto della ricerca)
- Plicatin B Conformational Landscape and Affinity to Copper (I and II) Metal Cations. A DFT Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ab Initio Theoretical Methods for Studying Intermolecular Forces (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- QM/FE Comparison between the through-Enediolate and through-Enediol Pathways in TIM (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- QM/MM methods and applications (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- B3LYP/6-31G* Conformational Preferences in Vacuo of Natural Isoflavonoid Pterocarpans with Antitumoral Activity (Comunicazione a convegno) (Prodotto della ricerca)
- Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalysed Reduction of Acetophenone (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- A Combined Circular Dichroism-Molecular Mechanics Approach to Define the Molecular Conformation of Cholic Acid Derivatives (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational Results Provide a Synthetically Unprecedented Explanation for the beta-Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ab Initio Modelling of Competitive Drug-Drug Interactions: 5-Fluorouracil Dimers in the Gas Phase and in Solution. (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution (Articolo in rivista) (Prodotto della ricerca)
- Caco-2 cell permeability modelling: a neural network coupled genetic algorithm approach (Articolo in rivista) (Prodotto della ricerca)
- Competitive H-bonds in vacuo and in aqueous solution for N-protonated adrenaline and its monohydrated complexes (Articolo in rivista) (Prodotto della ricerca)
- 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 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Tautomeria Cheto-Enolica in beta-Dichetoni Lineari e Ciclici: Studio DFT in Vacuo e in Soluzione Acquosa (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- BSSE Study of the Oxazaborolidine-Ketone Interaction in a Model System (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Partially folded states of HIV-1 protease: Molecular dynamics simulations and ligand binding (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Theoretical Studies on the Effects of Methods and Parameterization on the Calculated Free Energy of Hydration for Small Molecules (Articolo in rivista) (Prodotto della ricerca)
- Valutazione del ruolo del legame a idrogeno nella biodisponibilità di farmaci (Rapporti progetti di ricerca) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1714)
- Structure and dynamics of the hydrogen-bond network around (R,R)-pterocarpans with biological activity in aqueous solution (Articolo in rivista) (Prodotto della ricerca)
- Protonated Serotonin Conformational Landscape in Vacuo and in Aqueous Solution (IEF-PCM): Role of Correlation Effects and Monohydration (Articolo in rivista) (Prodotto della ricerca)
- Alkyl-Rhodium Transition State Stabilities as a Tool to Predict Regio- and Stereoselectivity in the Hydroformylation of Chiral Substrates (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin (Articolo in rivista) (Prodotto della ricerca)
- The Intramolecular Mechanism for the Second Proton Transfer in Triosephosphate Isomerase (TIM): A QM/FE Approach (Articolo in rivista) (Prodotto della ricerca)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compound (Articolo in rivista) (Prodotto della ricerca)
- B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Investigation on the Oxazaborolidine-Ketone Interaction in Small Model Systems (Articolo in rivista) (Prodotto della ricerca)
- 5-Fluorouracil Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation (Articolo in rivista) (Prodotto della ricerca)
- Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalysed Reduction of Acetophenone (Articolo in rivista) (Prodotto della ricerca)
- 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 (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Norepinephrine (Articolo in rivista) (Prodotto della ricerca)
- Plicatin B Conformational Landscape and Copper (I) and (II) Chelation Ability. A Comparative DFT Study (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Rhodium-catalyzed Hydroformylation of 3-(Pyrrol-1-yl)Alk-1-enes: Two Examples of High 1,2- and 1,3-Substrate-Induced Diastereoselectivity (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- The agostic interaction in the branched intermediate explains the beta-regioselectivity in the Rh-catalyzed hydroformylation of 1,1-diphenylethene (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Side Chain Dynamics and Alternative Hydrogen Bonding in the Mechanism of Protein Thermostabilization (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Analysis of the Interaction Energy for Various Oxazaborolidine-Ketone Adducts and Related Systems (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-catalysed Reduction of Acetophenone (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- 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) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide (Articolo in rivista) (Prodotto della ricerca)
- Solvent Effects on two Pterocarpans with Biological Activity: Continuum vs Discrete Approaches (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Effects of the Computational Description on Alkyl-Rhodium Intermediates in Chiral Olefin Hydroformylation (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Effects of the Computational Description on Alkyl-Rhodium Transition States in Chiral Olefin Hydroformylation (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- An FEP/QM Approach to the Second Proton Transfer in Triose-Phosphate Isomerase (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Is the Second Proton Transfer in Triosephosphate Isomerase Intramolecular or His 95 Assisted? (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Hybrid Car-Parrinello Molecular Dynamics/Molecular Mechanics Simulations on the Second Proton Transfer in Triosephosphate Isomerase (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Is the Bias Introduced in an FEP Calculation by Reparameterizing a Chemical Reaction Acceptable? (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Solvent Effects at the B3LYP/6-31G* Level on the Most Stable Diastereomer of Two Pterocarpans with Biological Activity (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Antioxidant properties of pterocarpans through their copper(II) coordination ability. A DFT study in vacuo and in aqueous solution (PCM) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Investigation of alkyl metal intermediates formation in the rhodium-catalyzed hydroformylation: experimental and theoretical approaches (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Docking of protonated ethylamine neurotransmitters in rhodopsin-based receptor models (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Drug Delivery by Biodegradable Poly(Ester-Ether-Ester)s: a Tentative Theoretical Evaluation of the Interactions between Drug and Macromolecular Matrix (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- Human Oral Absorption Models Using a Neural Network Coupled Genetic Algorithm (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Competing H-Bonds in N-Protonated Adrenaline (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Computational Prediction of Regio- and Stereoselectivities in the Hydroformylation of Chiral Olefins (Comunicazione a convegno) (Prodotto della ricerca)
- A Combined ab initio and Free Energy Approach for Studying Enzyme Catalyzed Reaction Mechanisms (Comunicazione a convegno) (Prodotto della ricerca)
- Conformational Preferences of R-norepinephrine in the Gas Phase and in Aqueous Solution (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- B3LYP/6-31G* vs MMFF94 Conformational Landscapes of all the Possible Stereoisomers of a few Pterocarpans with Biological Activity (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Ab Initio Evaluation of the Strength of Hydrogen Bonding and Stacking Interactions (Contributo in volume (capitolo o saggio)) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1201)
- Potere antiossidante della plicatina B e sua capacità di chelare il rame (II) (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Confronto tra meccanismi sequenziali e concertati nella reazione di Wittig in vacuo e in THF (Comunicazione a convegno) (Prodotto della ricerca)
- The quest for the identification of the catalyst that favored the diastereoselective annulation reaction (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Evidence for beta-Elimination Explains the Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Secondary and Tertiary Rh-alkyl Intermediate Competition in the Hydroformylation of 1-methylcyclohexenes and Related Linear Olefins (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Do alkyl-rhodium reactant complex stabilities on each diastereoface account for hydroformylation stereoselectivity? (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
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- Autore CNR
- Interplay of Intra- and Intermolecular H-Bonds for the Addition of a Water Molecule to the Neutral and N-Protonated Forms of Noradrenaline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Side Chain Dynamics and Alternative Hydrogen Bonding in the Mechanism of Protein Thermostabilization (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Keto-enol tautomerism in linear and cyclic beta-diketones: A DFT study in vacuo and in solution (Articolo in rivista) (Prodotto della ricerca)
- The catalytic effect of water on the ketoenol tautomerism. Pyruvate and acetylacetone: a computational challenge (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Norepinephrine (Articolo in rivista) (Prodotto della ricerca)
- Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalysed Reduction of Acetophenone (Articolo in rivista) (Prodotto della ricerca)
- 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 (Articolo in rivista) (Prodotto della ricerca)
- Protonated Serotonin Conformational Landscape in Vacuo and in Aqueous Solution (IEF-PCM): Role of Correlation Effects and Monohydration (Articolo in rivista) (Prodotto della ricerca)
- Structure and dynamics of the hydrogen-bond network around (R,R)-pterocarpans with biological activity in aqueous solution (Articolo in rivista) (Prodotto della ricerca)
- B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity (Articolo in rivista) (Prodotto della ricerca)
- Alkyl-Rhodium Transition State Stabilities as a Tool to Predict Regio- and Stereoselectivity in the Hydroformylation of Chiral Substrates (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Investigation on the Oxazaborolidine-Ketone Interaction in Small Model Systems (Articolo in rivista) (Prodotto della ricerca)
- Caco-2 cell permeability modelling: a neural network coupled genetic algorithm approach (Articolo in rivista) (Prodotto della ricerca)
- Competitive H-bonds in vacuo and in aqueous solution for N-protonated adrenaline and its monohydrated complexes (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution (Articolo in rivista) (Prodotto della ricerca)
- Ab Initio Modelling of Competitive Drug-Drug Interactions: 5-Fluorouracil Dimers in the Gas Phase and in Solution. (Articolo in rivista) (Prodotto della ricerca)
- Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Plicatin B Conformational Landscape and Affinity to Copper (I and II) Metal Cations. A DFT Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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 (Articolo in rivista) (Prodotto della ricerca)
- Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide (Articolo in rivista) (Prodotto della ricerca)
- 5-Fluorouracil Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation (Articolo in rivista) (Prodotto della ricerca)
- The Intramolecular Mechanism for the Second Proton Transfer in Triosephosphate Isomerase (TIM): A QM/FE Approach (Articolo in rivista) (Prodotto della ricerca)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compound (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Studies on the Effects of Methods and Parameterization on the Calculated Free Energy of Hydration for Small Molecules (Articolo in rivista) (Prodotto della ricerca)
- 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 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational Results Provide a Synthetically Unprecedented Explanation for the beta-Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Antioxidant properties of pterocarpans through their copper(II) coordination ability. A DFT study in vacuo and in aqueous solution (PCM) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Analysis of the Interaction Energy for Various Oxazaborolidine-Ketone Adducts and Related Systems (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-catalysed Reduction of Acetophenone (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Tautomeria Cheto-Enolica in beta-Dichetoni Lineari e Ciclici: Studio DFT in Vacuo e in Soluzione Acquosa (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- BSSE Study of the Oxazaborolidine-Ketone Interaction in a Model System (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- 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 (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Antioxidant properties of natural compounds through their copper(II) chelating ability in vacuo and in aqueous solution (PCM) (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Qual è il rate limiting step nella reazione di Wittig? Studio DFT in vacuo e in soluzione di THF con il PCM (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Antioxidant properties of natural compounds through their copper(II) coordination ability (Comunicazione a convegno) (Prodotto della ricerca)
- Theoretical Prediction of Selectivities in Nonreversible and Reversible Hydroformylation Reactions Catalyzed by Unmodified Rh-Carbonyls (Comunicazione a convegno) (Prodotto della ricerca)
- Selectivities in Hydroformylation Reactions of Variedly Substituted Cyclohexenes and Related Linear Substrates (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- A Combined ab initio and Free Energy Approach for Studying Enzyme Catalyzed Reaction Mechanisms (Comunicazione a convegno) (Prodotto della ricerca)
- Conformational Preferences of R-norepinephrine in the Gas Phase and in Aqueous Solution (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- B3LYP/6-31G* vs MMFF94 Conformational Landscapes of all the Possible Stereoisomers of a few Pterocarpans with Biological Activity (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Competing H-Bonds in N-Protonated Adrenaline (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Computational Prediction of Regio- and Stereoselectivities in the Hydroformylation of Chiral Olefins (Comunicazione a convegno) (Prodotto della ricerca)
- Docking of protonated ethylamine neurotransmitters in rhodopsin-based receptor models (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Human Oral Absorption Models Using a Neural Network Coupled Genetic Algorithm (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Effects of the Computational Description on Alkyl-Rhodium Transition States in Chiral Olefin Hydroformylation (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Solvent Effects on two Pterocarpans with Biological Activity: Continuum vs Discrete Approaches (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Effects of the Computational Description on Alkyl-Rhodium Intermediates in Chiral Olefin Hydroformylation (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Is the Bias Introduced in an FEP Calculation by Reparameterizing a Chemical Reaction Acceptable? (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Solvent Effects at the B3LYP/6-31G* Level on the Most Stable Diastereomer of Two Pterocarpans with Biological Activity (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Hybrid Car-Parrinello Molecular Dynamics/Molecular Mechanics Simulations on the Second Proton Transfer in Triosephosphate Isomerase (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Is the Second Proton Transfer in Triosephosphate Isomerase Intramolecular or His 95 Assisted? (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- An FEP/QM Approach to the Second Proton Transfer in Triose-Phosphate Isomerase (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Plicatin B Conformational Landscape and Copper (I) and (II) Chelation Ability. A Comparative DFT Study (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Rhodium-catalyzed Hydroformylation of 3-(Pyrrol-1-yl)Alk-1-enes: Two Examples of High 1,2- and 1,3-Substrate-Induced Diastereoselectivity (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- The agostic interaction in the branched intermediate explains the beta-regioselectivity in the Rh-catalyzed hydroformylation of 1,1-diphenylethene (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalysed Reduction of Acetophenone (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- A Combined Circular Dichroism-Molecular Mechanics Approach to Define the Molecular Conformation of Cholic Acid Derivatives (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- QM/FE Comparison between the through-Enediolate and through-Enediol Pathways in TIM (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- B3LYP/6-31G* Conformational Preferences in Vacuo of Natural Isoflavonoid Pterocarpans with Antitumoral Activity (Comunicazione a convegno) (Prodotto della ricerca)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- DHAP-GAP Reversible Isomerisation Catalyzed by TIM Revisited using Hybrid Car-Parrinello MD/AMBER Simulations (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Reazione di Wittig tra 2,4-dimetil-3-pirrol-1-il-pentanale e Trifenilmetilenfosforano in Vacuo e in Tetraidrofurano (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Can Computational Methods Explain and Even Predict Diastereoselectivity in the Rh-catalyzed Annulation of a Chiral Aldehyde? (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Conformational Analysis for Protonated Serotonin in Vacuo and in Aqueous Solution. Docking into a 5-HT2A Receptor Model (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Oxazaborolidine-Catalysed Reductions of Prochiral ketones: Quantum Mechanical Study of the Mechanism in Solution and in the Gas Phase (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Comparison between QM/MM Approaches in an Enzyme Catalyzed Reaction Mechanism (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Continuum Solvation of Stable Conformers of Neutral and Protonated Noradrenaline in Vacuo and in the Presence of a Water Molecule (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- The quest for the identification of the catalyst that favored the diastereoselective annulation reaction (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Potere antiossidante della plicatina B e sua capacità di chelare il rame (II) (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Confronto tra meccanismi sequenziali e concertati nella reazione di Wittig in vacuo e in THF (Comunicazione a convegno) (Prodotto della ricerca)
- Evidence for beta-Elimination Explains the Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Secondary and Tertiary Rh-alkyl Intermediate Competition in the Hydroformylation of 1-methylcyclohexenes and Related Linear Olefins (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Do alkyl-rhodium reactant complex stabilities on each diastereoface account for hydroformylation stereoselectivity? (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Ab Initio Evaluation of the Strength of Hydrogen Bonding and Stacking Interactions (Contributo in volume (capitolo o saggio)) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1201)
- Drug Delivery by Biodegradable Poly(Ester-Ether-Ester)s: a Tentative Theoretical Evaluation of the Interactions between Drug and Macromolecular Matrix (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- Partially folded states of HIV-1 protease: Molecular dynamics simulations and ligand binding (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ab Initio Theoretical Methods for Studying Intermolecular Forces (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- QM/MM methods and applications (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- Valutazione del ruolo del legame a idrogeno nella biodisponibilità di farmaci (Rapporti progetti di ricerca) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1714)
- 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 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Markedly Different Selectivity in the Rhodium Catalyzed Hydroformylation of Vinyl Olefins Containing a Chiral Alkoxy or Alkyl Group: Good Agreement between Theory and Experiment (Articolo in rivista) (Prodotto della ricerca)
- Investigation of alkyl metal intermediates formation in the rhodium-catalyzed hydroformylation: experimental and theoretical approaches (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
