Sfoglia per Chimica e Geologia
Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model
2003 Aquilante, F.; Cossi, M.; Crescenzi, O.; Scalmani, G.; Barone, Vincenzo
Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex
2003 Lee, Soohyun; Chung, James S.; Felker, Peter M.; Cacheiro, Javier López; Fernández, Berta; Pedersen, Thomas Bondo; Koch, Henrik
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution
2016 Olszówka, Marta; Russo, Rosario; Mancini, Giordano; Cappelli, Chiara
Computational approach to the study of the line-shape of absorption and electronic circular dichroism spectra
2010 F., Santoro; Barone, Vincenzo
Computational challenges in Astrochemistry
2018 Biczysko, Malgorzata; Bloino, Julien; Puzzarini, Cristina
Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based pi-Conjugated Chromophores
2013 G., Prampolini; F., Bellina; M., Biczysko; Cappelli, Chiara; L., Carta; M., Lessi; A., Pucci; G., Ruggeri; Barone, Vincenzo
Computational development of models and tools for the kinetic study of astrochemical gas-phase reactions
2023 Ballotta, Bernardo
Computational Evidence for a Variable First Shell Coordination of Cd2+ in Aqueous Solution
2005 Chillemi, G; Barone, Vincenzo; D'Angelo, P; Mancini, G; Persson, I; Sanna, N.
Computational hints for the simultaneous spectroscopic detection of common contaminants in water
2022 Uribe, Lina; Gómez, Sara; Egidi, Franco; Giovannini, Tommaso; Restrepo, Albeiro
A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures
2021 Pinto, S. M. V.; Tasinato, N.; Barone, V.; Zanetti-Polzi, L.; Daidone, I.
Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces
2023 Sodomaco, Sveva; Gomez Maya, Sara Luz; Giovannini, Tommaso; Cappelli, Chiara
Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes
2014 Claudio, Greco; Giorgio, Moro; Luca, Bertini; Malgorzata, Biczysko; Barone, Vincenzo; Ugo, Cosentino
A computational journey across nitroxide radicals: From structure to spectroscopic properties and beyond
2021 Barone, V.; Fuse', M.; Pinto, S. M. V.; Tasinato, N.
Computational materials science at work: Density functional based study of structural and optical properties of tin oxide surface
2008 M., Causà; M., Pavone; F., Trani; Barone, Vincenzo
Computational methods for spectroscopic properties
2014 Carnimeo, Ivan
??? Computational of Spectroscopic Parameters of Biological Molecules
2005 V., Persico; O., Crescenzi; Barone, Vincenzo
Computational simulation of vibrationally resolved spectra for spin-forbidden transitions
2018 Egidi, Franco; Fusè, Marco; Baiardi, Alberto; Bloino, Julien; Li, Xiaosong; Barone, Vincenzo
Computational Spectroscopy by Classical Time-Dependent Approaches
2011 Brancato, Giuseppe; Rega, Nadia
Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics
2020 Mancini, G.; Del Galdo, S.; Chandramouli, B.; Pagliai, M.; Barone, V.
Computational Spectroscopy of Aqueous Solutions : The Underlying Role of Conformational Sampling
2024 Sepali, Chiara; Gomez Maya, Sara; Grifoni, Emanuele; Giovannini, Tommaso; Cappelli, Chiara
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