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Mostrati risultati da 318 a 337 di 1.922
Titolo Data di pubblicazione Autori Tipo File
Catalytic and bulk solvent effects on proton transfer: Formamide as a case study 1997 BARONE, Vincenzo + 1.1 Articolo in rivista
Catalytic mechanism of peptidoglycan deacetylase: A computational study 2017 Bhattacharjee, Nicholus + 1.1 Articolo in rivista
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 2011 CAPPELLI, Chiara + 1.1 Articolo in rivista
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study 2015 Barone V.Biczysko M.Bloino J.Penocchio E.Puzzarini C. + 1.1 Articolo in rivista
The CC3 model: An iterative coupled cluster approach including connected triples 1997 Koch, Henrik + 1.1 Articolo in rivista
The CCSD(T) model with Cholesky decomposition of orbital energy denominators 2011 Koch, Henrik + 1.1 Articolo in rivista
Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides 2016 GRUBISIC, SonjaCHANDRAMOULI, BALASUBRAMANIANBARONE, VincenzoBRANCATO, Giuseppe 1.1 Articolo in rivista
Chanalyzer : a computational geometry approach for the analysis of protein channel shape and dynamics 2022 Sagresti, LucaBrancato, Giuseppe + 1.1 Articolo in rivista
Chapter 12. Theoretical Insights on the Chemical Reactivity of Metalloporphyrins Using Density Functional Theory 2006 BARONE, Vincenzo + 2.1 Contributo in volume (Capitolo o Saggio)
Chapter 2. Extending the Range of Computational Spectroscopy by QM/MM Approaches. Time-dependent and Time-independent routes 2010 BARONE, VincenzoBRANCATO, Giuseppe + 2.1 Contributo in volume (Capitolo o Saggio)
Chapter 6. Interplay of Stereoelectronic Vibrational and Environmental Effects in Tuning Physicochemical Properties of Carbon-Centered Radicals, in Carbon-Centered Free Radicals and Radical Cations 2010 BARONE, Vincenzo + 2.1 Contributo in volume (Capitolo o Saggio)
Chapter 8. Time-independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems 2012 J. BloinoBARONE, Vincenzo + 2.1 Contributo in volume (Capitolo o Saggio)
Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid <i xmlns="http://www.rsc.org/schema/rscart38">Ab initio</i> Quantum Mechanics/Molecular Mechanics 2016 BRANCATO, Giuseppe + 2.1 Contributo in volume (Capitolo o Saggio)
Characterization and Fate of Hydrogen-Bonded Free-Radical Intermediates and Their Coupling Products from the Hydrogen Atom Transfer Agent 1,8-Naphthalenediol 2018 Crescenzi, OrlandoDE ANGELIS, FRANCESCOBarone, VincenzoD'Ischia, Marco + 1.1 Articolo in rivista
Characterization and Functionalization Approaches for the Study of Polymeric Nanoparticles: The State of the Art in Italian Research 2023 Todaro, BiagioSanti, Melissa 1.1 Articolo in rivista
Characterization of Supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations 2006 CAPPELLI, Chiara + 1.1 Articolo in rivista
CHARACTERIZATION OF THE POTENTIAL-ENERGY SURFACE OF THE HO2 MOLECULAR-SYSTEM BY A DENSITY-FUNCTIONAL APPROACH 1994 BARONE, Vincenzo 1.1 Articolo in rivista
Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework 2018 Rampino, Sergio + 1.1 Articolo in rivista
Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry 2015 Rampino, Sergio + 1.1 Articolo in rivista
Charge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions 2021 Sagresti, LucaRampino, Sergio 1.1 Articolo in rivista
Mostrati risultati da 318 a 337 di 1.922
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