Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models
2023 Lafiosca, Piero; Nicoli, Luca; Bonatti, Luca; Giovannini, Tommaso; Corni, Stefano; Cappelli, Chiara
Quantitative analysis of deconvolved X-ray absorption near-edge structure spectra: a tool to push the limits of the X-ray absorption spectroscopy technique
2014 D'Angelo, Paola; Migliorati, Valentina; Persson, Ingmar; Mancini, Giordano; Della Longa, Stefano
Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance
2017 Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
1998 Barone, Vincenzo; M., Cossi
Quantum cascade laser spectroscopy: diagnostics to non-linear optics
2009 Duxbury, Geoffrey; Langford, Nigel; Hay, Kenneth; Tasinato, Nicola
Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules
2015 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Puzzarini, Cristina
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes
2019 Giovannini, T.; Ambrosetti, M.; Cappelli, C.
Quantum dynamics of H atom transmission across carbon nanotubes
2007 Skouteris, Dimitrios; Gervasi, Osvaldo; Laganà, Antonio
Quantum Dynamics of the ultrafast pp*/ np* population transfer in Uracil and 5Fluoro-Uracil in water and acetonitrile
2009 R., Improta; Barone, Vincenzo; A., Lami; F., Santoro
A quantum mechanical and quasi-classical trajectory study of the Cl+H-2 reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation
2001 Aoiz, Fj; Banares, L; Castillo, Jf; Menendez, M; Skouteris, Dimitrios; Werner, Hj
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution
2008 Barone, Vincenzo; R., Improta; N., Rega
Quantum mechanical conformational analysys of beta-alanine zwitterion in aqueous solution
2000 Nielsen, P. A.; Norrby, P. O.; Liljefors, T.; Rega, N.; Barone, Vincenzo
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids
2005 Cappelli, Chiara; B., Mennucci; R., Cammi; A., Rizzo
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase
2007 Mennucci, B; Cappelli, Chiara; Cammi, R; Tomasi, J.
Quantum mechanical prediction of the magnetic titration curve of a nitroxide 'spin probe'
2001 Improta, R.; Scalmani, G.; Barone, Vincenzo
Quantum mechanical study of regioselectivity of radical additions to substituted olefins
2000 Arnaud, R.; Vetere, V.; Barone, Vincenzo
Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution.
2002 Benzi, C.; Improta, R.; Scalmani, G.; Barone, Vincenzo
Quantum mechanical study of the correlation of attack and recoil angles for the Cl + H2 reaction using the stereodirected and discrete variable representations on two potential energy surfaces
2006 Laganà, Antonio; Skouteris, Dimitrios
Quantum mechanical study of the correlation of attack and recoil angles for the Li+HF reaction : stereodirected versus discrete variable representations
2007 Skouteris, Dimitrios; Crocchianti, Stefano; Laganà, Antonio
Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts
2021 Ambrosetti, M.; Skoko, S.; Giovannini, T.; Cappelli, C.
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