Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001)

Type

• Modulo (Classe)

Label

• Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001) (literal)

Prodotto

• 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)
• 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)
• A time-dependent quantum dynamics investigation of the guanine-cytosine system: a six dimensional model (Articolo in rivista) (Prodotto della ricerca)
• A time-independent approach to the computation of vibrationally-resolved electronic spectra (Comunicazione a convegno) (Prodotto della ricerca)
• A 3D Model for Isomerization of a molecular switch mimicking retinal (Comunicazione a convegno) (Prodotto della ricerca)
• Quantum dynamics of the photodeactivation processes in DNA nucleobases. The pipi*/npi* decay in uracil (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
• Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach (Articolo in rivista) (Prodotto della ricerca)
• Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals (Articolo in rivista) (Prodotto della ricerca)
• Structural and dynamical properties of the Hg2+ aqua ion: a Molecular Dynamics study (Articolo in rivista) (Prodotto della ricerca)
• A hybrid explicit/implicit solvation model for first principle molecular dynamics simulations in condensed phase (Articolo in rivista) (Prodotto della ricerca)
• Quantum dynamics of ultrafast photoinduced processes in biological molecules. The cases of Uracil and Retinal (Comunicazione a convegno) (Prodotto della ricerca)
• Computational Vibrationally-Resolved Optical Spectra, (Comunicazione a convegno) (Prodotto della ricerca)
• I progetti di Modeling nel Dipartimento Materiali e Dispositivi (Comunicazione a convegno) (Prodotto della ricerca)
• Quantum dynamics of ultrafast photoinduced processes in biological molecules (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
• Chemistry of nitrated lipids: remarkable instability of 9-nitrolinoleic acid in neutral aqueous medium and a novel nitronitrate ester product by concurrent autooxidation/nitric oxide-release pathways (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structural and conformational investigation of nemorosone: a combined X ray and ab initio study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Microsolvation of the Zn(II) ion in aqueous solution: an hybrid QM/MM MD approach using non-periodic boundary conditions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• On the interpretation of cw-ESR spectra of tempo-palmitate in 5-cyanobipheny (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Excited state properties of sizable molecules in solution: from structure to reactivity (Articolo in rivista) (Prodotto della ricerca)
• Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (Articolo in rivista) (Prodotto della ricerca)
• Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Infrared and Vibrational Circular Dichroism Spectra of (S)-proline in water: an ab initio study (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
• Chemical Selectivity through Control of Excited–State Dynamics (Articolo in rivista) (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)
• An Artificial Molecular Switch that Mimics the Visual Pigment and Completes its Photocycle in Picoseconds (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 study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Phototransformation of the drug trazodone in aqueous solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• An integrated approach for modeling the fluorescence of DMABN in polar environments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The excited states of adenine and thymine nucleoside and nucleotide in aq aueous solution: a comparative study by Time-Dependent DFT calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A discrete/continuum QM/MM/MD study of the triplet state of acetone in aqueous solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 polymorphs: The cases of zeolites Sigma-2 and Ferrierite (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Bottom-up approach to innovative memory devices. I. Intrinsic and environmental effects on the molecular component (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structure and ESR features of a radiation-induced radical in a-glycine crystals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• QM/MM methods and applications (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
• Interaction of a Tripeptide with Cesium Perfluorooctanoate Micelles (Articolo in rivista) (Prodotto della ricerca)
• Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone (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)
• Novel imidazole-based combretastatin A-4 analogues: Evaluation of their in vitro antitumor activity and molecular modeling study of their binding to the colchicine site of tubulin (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)
• 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)
• Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3 ',4,4 ',7-flavanpentol, (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Conformation and orientation of tetraalanine in a lyotropic liquid crystal studied by nuclear magnetic resonance (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Understanding the structural and binding properties of collagen: A theoretical perspective (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)
• Non linear effects in the interaction of time-dependent fields and chiral systems. A computational investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• 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)
• Femtosecond study on the isomerization dynamics of NK88: I. Ground state dynamics after photoexcitation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Excited state behavior of trans and cis isomers of stilbene and stiff-stilbene. A TD-DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• 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)
• Solvent effect on the singlet excited state lifetimes of nucleic acid bases: a computational study of 5-fluorouracil and uracil in acetonitrile and water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• 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)
• Combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement? (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Critical analysis of the spin-rotation constants of CF2 and CCl2: a theoretical investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• 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)
• A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Kerr effect of molecular oxygen at lambda=1064 nm: experiment and theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Solvent Effects on two Pterocarpans with Biological Activity: Continuum vs Discrete Approaches (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• Tracking the Excited State Time Evolution of the Visual Pigment with Multiconfigurational Quantum Chemistry (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Birefringences: a challenge for both Theory and Experiment (Articolo in rivista) (Prodotto della ricerca)
• Theoretical Prediction of the Abraham Hydrogen Bond Acidity and Basicity Factors from a Reaction Field Method (Articolo in rivista) (Prodotto della ricerca)
• Optically induced circular and axial birefringences in achiral fluids: an ab initio study of the optical Faraday effect (Articolo in rivista) (Prodotto della ricerca)
• The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 (Articolo in rivista) (Prodotto della ricerca)
• Recent progress in the computation of non linear optical properties of chiral systems (Articolo in rivista) (Prodotto della ricerca)
• Dynamics of the photodeactivation process in DNA nucleobases (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• 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)
• RAD16II Beta-Sheet Filaments onto Titanium Dioxide: Dynamics and Adsorption Properties. (Articolo in rivista) (Prodotto della ricerca)
• Electrostatic effects on cluster simulation of ionic crystals and surfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quantum Dynamics of ultrafast photoinduced processes in biological molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ionic Peptide Aggregation: Exploration of Conformational Dynamics in Aqueous Solution by Computational Techniques. (Articolo in rivista) (Prodotto della ricerca)
• Towards the understanding of the excited state dynamics of nucelic acids: Solvent and stacking effects on the photophysical behaviour of nucleobases, (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Peptides adsorption on TiO2 and Au: Molecular organization investigated by NEXAFS, XPS and IR (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)
• Accurate NLO properties for small molecules. Methods and results (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
• Binuclear transition metal complexes on gold: Molecular orientation by angular dependent NEXAFS spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach (Articolo in rivista) (Prodotto della ricerca)
• Toward an integrated computational approach for the description of localized physico-chemical properties involving biomolecules (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
• Vibronic induced one- and two-photon absorption in a charge-transfer stilbene derivate (Articolo in rivista) (Prodotto della ricerca)
• Characterization of supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
• Pulse ENDOR and density functional theory on the peridinin triplet state involved in the photo-protective mechanism in the peridinin-chlorophyll a-protein from Amphidinium carterae (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computational materials science at work: Density functional based study of structural and optical properties of tin oxide surface (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)
• Vibronically-induced chirality change in molecules revealed by electronic circular dichroism spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• In vivo absorption spectra of the two stable states of the Euglena photoreceptor photocycle, P. Gualtieri (Articolo in rivista) (Prodotto della ricerca)
• Self-assembling peptides: a combined XPS and NEXAFS investigation on the structure of two dipeptides Ala–Glu, Ala–Lys (Articolo in rivista) (Prodotto della ricerca)
• Quantum dynamics of ultrafast photoinduced processes in biological molecules (Comunicazione a convegno) (Prodotto della ricerca)
• An effective method to compute vibrationally resolved optical spectra of large molecules in solution including Duschinsky, temperature and Herzberg-Teller effects (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
• Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista) (Prodotto della ricerca)
• Towards the design of highly selective recognition sites into molecular imprinting polymers: A computational approach (Articolo in rivista) (Prodotto della ricerca)
• Quantum molecular dynamics study of water on TiO2(110) surface (Articolo in rivista) (Prodotto della ricerca)
• Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab-initio study of the magneto-optical rotation of diastereoisomers (Articolo in rivista) (Prodotto della ricerca)
• Strong two-photon circular dichroism in helicenes: a theoretical investigation (Articolo in rivista) (Prodotto della ricerca)
• Analytic calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals (Articolo in rivista) (Prodotto della ricerca)
• Adsorption of Ionic Peptides on Inorganic Supports (Articolo in rivista) (Prodotto della ricerca)
• An integrated approach for the interpretation of emission fluorescence of DMABN-Crown derivatives in polar environments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structural effects on the electronic absorption properties of 5,6-dihydroxyindole oligomers: the potential of an integrated experimental and DFT approach to model eumelanin optical properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Accurate TD-DFT calculations of near-edge x-ray and optical absorption spectra of liquid water using non-periodic boundary conditions: The role of self-interaction and long-range effects (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Accurate and feasible computations of structural and magnetic properties of large free radicals: the PBE0/N07D model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Integrated experimental and theoretical approach for the structural characterization of Hg2+ aqueous solutions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density functional study of the SnO2 surface and subsurface sites (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Implementation and validation of DFT-D for molecular vibrations and dynamics: the benzene dimer as a case study (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)
• Structure and dynamics of the hydrogen-bond network around (R,R)-pterocarpans with biological activity in aqueous solution (Articolo in rivista) (Prodotto della ricerca)
• Environmental effects on the spectroscopic properties of gallic acid: A combined classical and quantum mechanical study (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)
• Theoretical investigastion of DNA oligomer systems. Modification of the hydrogen atoms transfer in a base pair due to time-dependent interaction with stacked base pairs (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)
• Toward the supramolecular structure of collagen: A molecular dynamics approach (Articolo in rivista) (Prodotto della ricerca)
• A Tiny Excited State Barrier Can Induce a Multiexponential Decay of the Retinal Chromophore: A Quantum Dynamics Investigation (Articolo in rivista) (Prodotto della ricerca)
• Femtosecond study on the isomerization dynamics of NK88: I. Excited-state dynamics (Articolo in rivista) (Prodotto della ricerca)
• A theoretical study on the factors influencing cyanine photoisomerization: the case of thiacyanine in gas phase and in methanol (Articolo in rivista) (Prodotto della ricerca)
• Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Femtosecond photoelectron spectroscopy of trans-stilbene above the reaction barrier (Articolo in rivista) (Prodotto della ricerca)
• Ab initio calculations of absorption spectra of large molecules in solution. The case of Coumarin C153 (Articolo in rivista) (Prodotto della ricerca)
• Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase (Articolo in rivista) (Prodotto della ricerca)
• Response theory calculations of two-photon circular dichroism (Articolo in rivista) (Prodotto della ricerca)
• Conformational effects on the optical rotation of alanine and proline (Articolo in rivista) (Prodotto della ricerca)
• The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 (Contributo in volume (capitolo o saggio)) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1201)
• The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides. (Articolo in rivista) (Prodotto della ricerca)
• An ab initio study of interaction-induced {NMR} shielding constants in mixed rare gas dimers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Investigation of electric-field-gradient-induced birefringence in H2 and D2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electric field effects on the shielding constants of noble gases: a 4-component relativistic Hartree-Fock study (Articolo in rivista) (Prodotto della ricerca)
• Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene (Articolo in rivista) (Prodotto della ricerca)
• 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)
• Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence (Articolo in rivista) (Prodotto della ricerca)
• Density dependence of electric properties of binary mixtures of inert gases (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)
• 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)
• 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)
• Effects due to Inter-adsorbate Interactions on Dipeptide/TiO2 Surface Binding Mechanism Investigated by Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
• Molecular Dynamics Simulations of Collagen-like Peptide Adsorption on Titanium-Based Material Surfaces. (Articolo in rivista) (Prodotto della ricerca)
• 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)
• Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• 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 (Articolo in rivista) (Prodotto della ricerca)
• Study of the Interaction of GFG Tripeptide with Cesium Perfluorooctanoate Micelles by means of NMR Spectroscopy and MD Simulations (Articolo in rivista) (Prodotto della ricerca)
• Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study (Articolo in rivista) (Prodotto della ricerca)
• Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The absorption spectra of TA DNA unravelled by quantum mechanical calculations in solution on the (dT)2(dA)2 tetramer (Articolo in rivista) (Prodotto della ricerca)
• Ab initio study of the two-photon circular dichroism in chiral natural amino acids (Articolo in rivista) (Prodotto della ricerca)
• Origin independent approaches to the calculation of two-photon circular dichroism (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The nuclear spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl). An ab initio study. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Simulation of lipid adsorption on TiO2 Surfaces in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theoretical gas and dielectric second virial coefficients of CO-Ar (Articolo in rivista) (Prodotto della ricerca)
• The Cotton-Mouton effect of Neon and Argon: a benchmark study using highly correlated coupled cluster wave functions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Four-component Hartree-Fock calculations of magnetic-field induced circular birefringence-Faraday effect-in noble gases and dihalogens (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Peptide/TiO2 Surface Interaction: A Theoretical and Experimental Study on the Structure of Adsorbed ALA-GLU and ALA-LYS (Articolo in rivista) (Prodotto della ricerca)
• Solvent Effects on the Three-Photon Absorption of a Symmetric Charge-Transfer Molecule (Articolo in rivista) (Prodotto della ricerca)

Codice

• MD.P01.013.001 (literal)

Anno di chiusura previsto

• 2008-01-01T00:00:00+01:00 (literal)

Istituto esecutore

• Istituto per i processi chimico-fisici (IPCF) (Istituto)

Primo anno di attività

• 2005-01-01T00:00:00+01:00 (literal)

Abstract

• I partecipanti a questa Commessa sviluppano i metodi della Chimica Teorica e Computazionale e li applicano allo studio della reattività chimica di stato fondamentale e fotoindotta in sistemi biologici e catalitici, della struttura conformazionale e della organizzazione supramolecolare di aggregati e biopolimeri, e delle risposte lineari e nonlineari di molecole in fase condensata alla radiazione elettromagnetica. Le competenze vanno dalle moderne tecniche di calcolo elettronico, al molecular modelling, alla dinamica molecolare classica e quantistica, alla modellizzazione dell'interazione molecola-radiazione e al calcolo delle funzioni risposta. Lo scopo delle ricerche è l'avanzamento delle conoscenze per lo studio e la progettazione di nuovi materiali organici e biomimetici, motori molecolari, drug design, e di materiali con particolari proprietà di risposta a sollecitazioni chimiche e/o elettromagnetiche, per impiego nel campo tecnologico e della sensoristica (literal)

Nome

• Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (literal)

Descrizione

• Descrizione collaborazioni del modulo "Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001)" (Descrizione collaborazioni)
• Descrizione del modulo "Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001)" (Descrizione modulo)
• Descrizione dello stato di avanzamento delle attività del modulo "Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001)" (Descrizione stato avanzamento attività)

Modulo di

• Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013) (Commessa)

Gestore

• FABRIZIO SANTORO (Persona)

Incoming links:

Prodotto di

• The Infrared and Vibrational Circular Dichroism Spectra of (S)-proline in water: an ab initio study (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
• Interaction of a Tripeptide with Cesium Perfluorooctanoate Micelles (Articolo in rivista) (Prodotto della ricerca)
• 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)
• Novel imidazole-based combretastatin A-4 analogues: Evaluation of their in vitro antitumor activity and molecular modeling study of their binding to the colchicine site of tubulin (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3 ',4,4 ',7-flavanpentol, (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Conformation and orientation of tetraalanine in a lyotropic liquid crystal studied by nuclear magnetic resonance (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Understanding the structural and binding properties of collagen: A theoretical perspective (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)
• Excited state behavior of trans and cis isomers of stilbene and stiff-stilbene. A TD-DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Non linear effects in the interaction of time-dependent fields and chiral systems. A computational investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Tracking the Excited State Time Evolution of the Visual Pigment with Multiconfigurational Quantum Chemistry (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement? (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Critical analysis of the spin-rotation constants of CF2 and CCl2: a theoretical investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Kerr effect of molecular oxygen at lambda=1064 nm: experiment and theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Birefringences: a challenge for both Theory and Experiment (Articolo in rivista) (Prodotto della ricerca)
• 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)
• Ionic Peptide Aggregation: Exploration of Conformational Dynamics in Aqueous Solution by Computational Techniques. (Articolo in rivista) (Prodotto della ricerca)
• RAD16II Beta-Sheet Filaments onto Titanium Dioxide: Dynamics and Adsorption Properties. (Articolo in rivista) (Prodotto della ricerca)
• Vibronic induced one- and two-photon absorption in a charge-transfer stilbene derivate (Articolo in rivista) (Prodotto della ricerca)
• UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach (Articolo in rivista) (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)
• Self-assembling peptides: a combined XPS and NEXAFS investigation on the structure of two dipeptides Ala–Glu, Ala–Lys (Articolo in rivista) (Prodotto della ricerca)
• Vibronically-induced chirality change in molecules revealed by electronic circular dichroism spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• In vivo absorption spectra of the two stable states of the Euglena photoreceptor photocycle, P. Gualtieri (Articolo in rivista) (Prodotto della ricerca)
• Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista) (Prodotto della ricerca)
• Quantum molecular dynamics study of water on TiO2(110) surface (Articolo in rivista) (Prodotto della ricerca)
• Ab-initio study of the magneto-optical rotation of diastereoisomers (Articolo in rivista) (Prodotto della ricerca)
• Strong two-photon circular dichroism in helicenes: a theoretical investigation (Articolo in rivista) (Prodotto della ricerca)
• Analytic calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals (Articolo in rivista) (Prodotto della ricerca)
• Adsorption of Ionic Peptides on Inorganic Supports (Articolo in rivista) (Prodotto della ricerca)
• An integrated approach for the interpretation of emission fluorescence of DMABN-Crown derivatives in polar environments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density functional study of the SnO2 surface and subsurface sites (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structural effects on the electronic absorption properties of 5,6-dihydroxyindole oligomers: the potential of an integrated experimental and DFT approach to model eumelanin optical properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Accurate TD-DFT calculations of near-edge x-ray and optical absorption spectra of liquid water using non-periodic boundary conditions: The role of self-interaction and long-range effects (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Accurate and feasible computations of structural and magnetic properties of large free radicals: the PBE0/N07D model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Integrated experimental and theoretical approach for the structural characterization of Hg2+ aqueous solutions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Implementation and validation of DFT-D for molecular vibrations and dynamics: the benzene dimer as a case study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Optically induced circular and axial birefringences in achiral fluids: an ab initio study of the optical Faraday effect (Articolo in rivista) (Prodotto della ricerca)
• Theoretical Prediction of the Abraham Hydrogen Bond Acidity and Basicity Factors from a Reaction Field Method (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)
• Environmental effects on the spectroscopic properties of gallic acid: A combined classical and quantum mechanical study (Articolo in rivista) (Prodotto della ricerca)
• Toward the supramolecular structure of collagen: A molecular dynamics approach (Articolo in rivista) (Prodotto della ricerca)
• Theoretical investigastion of DNA oligomer systems. Modification of the hydrogen atoms transfer in a base pair due to time-dependent interaction with stacked base pairs (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)
• Femtosecond study on the isomerization dynamics of NK88: I. Excited-state dynamics (Articolo in rivista) (Prodotto della ricerca)
• A theoretical study on the factors influencing cyanine photoisomerization: the case of thiacyanine in gas phase and in methanol (Articolo in rivista) (Prodotto della ricerca)
• Femtosecond photoelectron spectroscopy of trans-stilbene above the reaction barrier (Articolo in rivista) (Prodotto della ricerca)
• A Tiny Excited State Barrier Can Induce a Multiexponential Decay of the Retinal Chromophore: A Quantum Dynamics Investigation (Articolo in rivista) (Prodotto della ricerca)
• Ab initio calculations of absorption spectra of large molecules in solution. The case of Coumarin C153 (Articolo in rivista) (Prodotto della ricerca)
• The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides. (Articolo in rivista) (Prodotto della ricerca)
• An ab initio study of interaction-induced {NMR} shielding constants in mixed rare gas dimers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Investigation of electric-field-gradient-induced birefringence in H2 and D2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase (Articolo in rivista) (Prodotto della ricerca)
• Response theory calculations of two-photon circular dichroism (Articolo in rivista) (Prodotto della ricerca)
• Conformational effects on the optical rotation of alanine and proline (Articolo in rivista) (Prodotto della ricerca)
• Electric field effects on the shielding constants of noble gases: a 4-component relativistic Hartree-Fock study (Articolo in rivista) (Prodotto della ricerca)
• Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene (Articolo in rivista) (Prodotto della ricerca)
• Density dependence of electric properties of binary mixtures of inert gases (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)
• Effects due to Inter-adsorbate Interactions on Dipeptide/TiO2 Surface Binding Mechanism Investigated by Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
• Molecular Dynamics Simulations of Collagen-like Peptide Adsorption on Titanium-Based Material Surfaces. (Articolo in rivista) (Prodotto della ricerca)
• Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio study of the two-photon circular dichroism in chiral natural amino acids (Articolo in rivista) (Prodotto della ricerca)
• The absorption spectra of TA DNA unravelled by quantum mechanical calculations in solution on the (dT)2(dA)2 tetramer (Articolo in rivista) (Prodotto della ricerca)
• Simulation of lipid adsorption on TiO2 Surfaces in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Peptide/TiO2 Surface Interaction: A Theoretical and Experimental Study on the Structure of Adsorbed ALA-GLU and ALA-LYS (Articolo in rivista) (Prodotto della ricerca)
• Solvent Effects on the Three-Photon Absorption of a Symmetric Charge-Transfer Molecule (Articolo in rivista) (Prodotto della ricerca)
• Theoretical gas and dielectric second virial coefficients of CO-Ar (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)
• A time-dependent quantum dynamics investigation of the guanine-cytosine system: a six dimensional model (Articolo in rivista) (Prodotto della ricerca)
• Chemistry of nitrated lipids: remarkable instability of 9-nitrolinoleic acid in neutral aqueous medium and a novel nitronitrate ester product by concurrent autooxidation/nitric oxide-release pathways (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structural and conformational investigation of nemorosone: a combined X ray and ab initio study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach (Articolo in rivista) (Prodotto della ricerca)
• Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals (Articolo in rivista) (Prodotto della ricerca)
• Structural and dynamical properties of the Hg2+ aqua ion: a Molecular Dynamics study (Articolo in rivista) (Prodotto della ricerca)
• A hybrid explicit/implicit solvation model for first principle molecular dynamics simulations in condensed phase (Articolo in rivista) (Prodotto della ricerca)
• Microsolvation of the Zn(II) ion in aqueous solution: an hybrid QM/MM MD approach using non-periodic boundary conditions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• On the interpretation of cw-ESR spectra of tempo-palmitate in 5-cyanobipheny (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quantum Dynamics of ultrafast photoinduced processes in biological molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Towards the understanding of the excited state dynamics of nucelic acids: Solvent and stacking effects on the photophysical behaviour of nucleobases, (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electrostatic effects on cluster simulation of ionic crystals and surfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence (Articolo in rivista) (Prodotto della ricerca)
• Study of the Interaction of GFG Tripeptide with Cesium Perfluorooctanoate Micelles by means of NMR Spectroscopy and MD Simulations (Articolo in rivista) (Prodotto della ricerca)
• 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 (Articolo in rivista) (Prodotto della ricerca)
• The nuclear spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl). An ab initio study. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Origin independent approaches to the calculation of two-photon circular dichroism (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Four-component Hartree-Fock calculations of magnetic-field induced circular birefringence-Faraday effect-in noble gases and dihalogens (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Cotton-Mouton effect of Neon and Argon: a benchmark study using highly correlated coupled cluster wave functions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Chemical Selectivity through Control of Excited–State Dynamics (Articolo in rivista) (Prodotto della ricerca)
• An Artificial Molecular Switch that Mimics the Visual Pigment and Completes its Photocycle in Picoseconds (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone (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)
• Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 polymorphs: The cases of zeolites Sigma-2 and Ferrierite (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Bottom-up approach to innovative memory devices. I. Intrinsic and environmental effects on the molecular component (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Phototransformation of the drug trazodone in aqueous solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• An integrated approach for modeling the fluorescence of DMABN in polar environments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The excited states of adenine and thymine nucleoside and nucleotide in aq aueous solution: a comparative study by Time-Dependent DFT calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A discrete/continuum QM/MM/MD study of the triplet state of acetone in aqueous solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structure and ESR features of a radiation-induced radical in a-glycine crystals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 (Articolo in rivista) (Prodotto della ricerca)
• Recent progress in the computation of non linear optical properties of chiral systems (Articolo in rivista) (Prodotto della ricerca)
• 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)
• 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)
• A time-independent approach to the computation of vibrationally-resolved electronic spectra (Comunicazione a convegno) (Prodotto della ricerca)
• A 3D Model for Isomerization of a molecular switch mimicking retinal (Comunicazione a convegno) (Prodotto della ricerca)
• Quantum dynamics of ultrafast photoinduced processes in biological molecules. The cases of Uracil and Retinal (Comunicazione a convegno) (Prodotto della ricerca)
• Computational Vibrationally-Resolved Optical Spectra, (Comunicazione a convegno) (Prodotto della ricerca)
• I progetti di Modeling nel Dipartimento Materiali e Dispositivi (Comunicazione a convegno) (Prodotto della ricerca)
• Quantum dynamics of ultrafast photoinduced processes in biological molecules (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
• Quantum dynamics of the photodeactivation processes in DNA nucleobases. The pipi*/npi* decay in uracil (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)
• 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)
• Quantum dynamics of ultrafast photoinduced processes in biological molecules (Comunicazione a convegno) (Prodotto della ricerca)
• An effective method to compute vibrationally resolved optical spectra of large molecules in solution including Duschinsky, temperature and Herzberg-Teller effects (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)
• 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)
• Dynamics of the photodeactivation process in DNA nucleobases (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
• Accurate NLO properties for small molecules. Methods and results (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
• Toward an integrated computational approach for the description of localized physico-chemical properties involving biomolecules (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
• The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 (Contributo in volume (capitolo o saggio)) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1201)
• 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)
• QM/MM methods and applications (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
• Peptides adsorption on TiO2 and Au: Molecular organization investigated by NEXAFS, XPS and IR (Articolo in rivista) (Prodotto della ricerca)
• Characterization of supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
• Binuclear transition metal complexes on gold: Molecular orientation by angular dependent NEXAFS spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• Towards the design of highly selective recognition sites into molecular imprinting polymers: A computational approach (Articolo in rivista) (Prodotto della ricerca)
• Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (Articolo in rivista) (Prodotto della ricerca)
• Excited state properties of sizable molecules in solution: from structure to reactivity (Articolo in rivista) (Prodotto della ricerca)
• Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Femtosecond study on the isomerization dynamics of NK88: I. Ground state dynamics after photoexcitation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Solvent effect on the singlet excited state lifetimes of nucleic acid bases: a computational study of 5-fluorouracil and uracil in acetonitrile and water (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)
• Pulse ENDOR and density functional theory on the peridinin triplet state involved in the photo-protective mechanism in the peridinin-chlorophyll a-protein from Amphidinium carterae (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computational materials science at work: Density functional based study of structural and optical properties of tin oxide surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study (Articolo in rivista) (Prodotto della ricerca)

Istituto esecutore di

• Istituto per i processi chimico-fisici (IPCF) (Istituto)

Modulo

• Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013) (Commessa)

Gestore di

• FABRIZIO SANTORO (Persona)

Descrizione di

• Descrizione collaborazioni del modulo "Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001)" (Descrizione collaborazioni)
• Descrizione del modulo "Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001)" (Descrizione modulo)
• Descrizione dello stato di avanzamento delle attività del modulo "Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001)" (Descrizione stato avanzamento attività)