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Mostrati risultati da 1 a 20 di 67
Titolo Data di pubblicazione Autori Rivista Serie Titolo libro
Intrinsic Flexibility beyond the Highly Ordered DNA Tetrahedron: An Integrative Spectroscopic and Molecular Dynamics Approach 2023 Mirco ZerbettoAndrea PiserchiaAntonino Polimeno + THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS - -
Analysis of Velocity Autocorrelation Functions from Molecular Dynamics Simulations of a Small Peptide by the Generalized Langevin Equation with a Power-Law Kernel 2023 Antonino PolimenoMirco Zerbetto + JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL - -
A multiscale approach to coupled nuclear and electronic dynamics. I. Quantum-stochastic Liouville equation in natural internal coordinates 2023 Jonathan CampeggioRiccardo CortivoMirco Zerbetto THE JOURNAL OF CHEMICAL PHYSICS - -
A multiscale approach to coupled nuclear and electronic dynamics. II. Exact and approximated evaluation of nonradiative transition rates 2023 Riccardo CortivoJonathan CampeggioMirco Zerbetto THE JOURNAL OF CHEMICAL PHYSICS - -
The roto-conformational diffusion tensor as a tool to interpret molecular flexibility 2023 sergio rampinomirco zerbettoantonino polimeno PHYSICAL CHEMISTRY CHEMICAL PHYSICS - -
Ethanol electro-oxidation reaction on the Pd(111) surface in alkaline media: insights from quantum and molecular mechanics 2022 Campeggio J.Innocenti M.Zerbetto M. + PHYSICAL CHEMISTRY CHEMICAL PHYSICS - -
Parameter free evaluation of SN2 reaction rates for halide substitution in halomethane 2022 laura orianmirco zerbettoantonino polimeno + PHYSICAL CHEMISTRY CHEMICAL PHYSICS - -
Microsecond MD Simulations of the Plexin-B1 RBD: N-H Probability Density as Descriptor of Structural Dynamics, Dimerization-Related Conformational Entropy, and Transient Dimer Asymmetry 2022 Zerbetto M. + JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL - -
Microsecond MD Simulations of the Plexin-B1 RBD: 2. N-H Probability Densities and Conformational Entropy in Ligand-Free, Rac1-Bound, and Dimer RBD 2022 Zerbetto M. + THE JOURNAL OF PHYSICAL CHEMISTRY. B - -
Oxygen Reduction Reaction at Single-Site Catalysts: A Combined Electrochemical Scanning Tunnelling Microscopy and DFT Investigation on Iron Octaethylporphyrin Chloride on HOPG** 2021 Facchin A.Zerbetto M.Gennaro A.Vittadini A.Forrer D.Durante C. CHEMELECTROCHEM - -
Stochastic modelling of13c nmr spin relaxation experiments in oligosaccharides 2021 Rampino S.Zerbetto M.Polimeno A. MOLECULES - -
Insights on the supramolecular polymorphism of poly(γ-benzyl-L-glutamate) rod-like peptides from atomistic molecular dynamics simulations 2021 Dattola G.Zerbetto M. JOURNAL OF MATERIALS SCIENCE - -
Conformational Entropy from Mobile Bond Vectors in Proteins: A Viewpoint that Unifies NMR Relaxation Theory and Molecular Dynamics Simulation Approaches 2020 Zerbetto M. + JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL - -
Glycosidic linkage flexibility: The ψ torsion angle has a bimodal distribution in α-L-Rhap-(1→2)-α-L-Rhap-OMe as deduced from 13C NMR spin relaxation 2020 Zerbetto, MircoPolimeno, Antonino + THE JOURNAL OF CHEMICAL PHYSICS - -
Multiscale modeling of reaction rates: application to archetypal SN2 nucleophilic substitutions 2020 Campeggio, JonathanBortoli, MarcoOrian, LauraZerbetto, MircoPolimeno, Antonino PHYSICAL CHEMISTRY CHEMICAL PHYSICS - -
Effect of Different Conformational Distributions on the Ultrafast Coherence Dynamics in Porphyrin-Based Polymers 2019 Volpato, AndreaZerbetto, MircoMeneghin, ElenaFresch, BarbaraCollini, Elisabetta + JOURNAL OF PHYSICAL CHEMISTRY. C - -
Local Ordering at the N-H Sites of the Rho GTPase Binding Domain of Plexin-B1: Impact of Dimerization 2019 Zerbetto M. + JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL - -
Stochastic modeling of macromolecules in solution. II. Spectral densities 2019 Polimeno A.Zerbetto M.Abergel D. THE JOURNAL OF CHEMICAL PHYSICS - -
Mesoporous Carbon Modified with Different Density of Thiophenic-Like Functional Groups and Their Effect on Platinum Nanoparticles Activity for Oxygen Reduction 2019 Brandiele, RiccardoZerbetto, MircoDalconi, Maria ChiaraRizzi, Gian AndreaIsse, Abdirisak AhmedDurante, ChristianGennaro, Armando CHEMSUSCHEM - -
DiTe2: Calculating the diffusion tensor for flexible molecules 2019 CAMPEGGIO, JONATHANPolimeno, AntoninoZerbetto, Mirco JOURNAL OF COMPUTATIONAL CHEMISTRY - -
Mostrati risultati da 1 a 20 di 67
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