Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
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 S., Pipolo; R., Cammi; A., Rizzo; Cappelli, Chiara; B., Mennucci; J., Tomasi
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.; Cimino, P.; Penocchio, E.; Puzzarini, C.
The CC3 model: An iterative coupled cluster approach including connected triples
1997 Koch, Henrik; Christiansen, Ove; Jørgensen, Poul; Sanchez De Merás, Alfrede M.; Helgaker, Trygve
The CCSD(T) model with Cholesky decomposition of orbital energy denominators
2011 Cacheiro, Javier López; Pedersen, Thomas Bondo; Fernández, Berta; De Merás, Alfredo Śnchez; Koch, Henrik
Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides
2016 Grubisic, Sonja; Chandramouli, Balasubramanian; Barone, Vincenzo; Brancato, Giuseppe
Chanalyzer : a computational geometry approach for the analysis of protein channel shape and dynamics
2022 Raffo, Andrea; Gagliardi, Luca; Fugacci, Ulderico; Sagresti, Luca; Grandinetti, Simone; Brancato, Giuseppe; Biasotti, Silvia; Rocchia, Walter
Chapter 12. Theoretical Insights on the Chemical Reactivity of Metalloporphyrins Using Density Functional Theory
2006 Ciofini, I; Jouber, L; Pavone, M; Barone, Vincenzo; Adamo, C.
Chapter 2. Extending the Range of Computational Spectroscopy by QM/MM Approaches. Time-dependent and Time-independent routes
2010 Barone, Vincenzo; M., Biczysko; Brancato, Giuseppe
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; M., Biczysko; P., Cimino
Chapter 8. Time-independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems
2012 Biczysko, M.; Bloino, J.; Fabrizio, Santoro; Barone, Vincenzo
Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics
2016 Dreyer, Jens; Brancato, Giuseppe; Ippoliti, Emiliano; Genna, Vito; De Vivo, Marco; Carloni, Paolo; Rothlisberger, Ursula
Characterization and Fate of Hydrogen-Bonded Free-Radical Intermediates and Their Coupling Products from the Hydrogen Atom Transfer Agent 1,8-Naphthalenediol
2018 Manini, Paola; Bietti, Massimo; Galeotti, Marco; Salamone, Michela; Lanzalunga, Osvaldo; Cecchini, Martina M.; Reale, Samantha; Crescenzi, Orlando; Napolitano, Alessandra; DE ANGELIS, Francesco; Barone, Vincenzo; D'Ischia, Marco
Characterization and Functionalization Approaches for the Study of Polymeric Nanoparticles: The State of the Art in Italian Research
2023 Todaro, Biagio; Santi, Melissa
Characterization of Supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations
2006 S., Bronco; Cappelli, Chiara; S., Monti
CHARACTERIZATION OF THE POTENTIAL-ENERGY SURFACE OF THE HO2 MOLECULAR-SYSTEM BY A DENSITY-FUNCTIONAL APPROACH
1994 Barone, Vincenzo
Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework
2018 De Santis, Matteo; Rampino, Sergio; Quiney, Harry M; Belpassi, Leonardo; Storchi, Loriano
Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry
2015 Bistoni, Giovanni; Rampino, Sergio; Tarantelli, Francesco; Belpassi, Leonardo
Charge-Flow Profiles along Curvilinear Paths: A Flexible Scheme for the Analysis of Charge Displacement upon Intermolecular Interactions
2021 Sagresti, Luca; Rampino, Sergio
CHARGE-TRANSFER IN ADSORBATE-SUBSTRATE SYSTEMS - EXTENSION OF THE ANDERSON-NEWNS TREATMENT TO TWO-DIMENSIONAL AND 3-DIMENSIONAL SUBSTRATES
1984 Montella, N; Barone, Vincenzo; Delre, G.
Chasing Astronomical Complex Organic Molecules: The Role of (Vibro-)Rotational Spectroscopy
2023 Melli, Alessio
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