Sfoglia per Chimica e Geologia
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
Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach
2013 Barone, Vincenzo; Ivan, Carnimeo; Giovanni, Scalmani
Computational strategies for the accurate thermochemistry and kinetics of gas-phase reactions
2022 Lupi, Jacopo
COMPUTATIONAL STRATEGIES FOR THE STUDY OF PHYSICO-CHEMICAL PROCESSES IN SOLUTION: FOUNDATIONS, IMPLEMENTATIONS AND APPLICATIONS
2004 Barone, Vincenzo
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol
2005 Cappelli, Chiara; S., Monti; S., Bronco
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
2005 A., Rizzo; Cappelli, Chiara; J. M., JUNQUERA HERNANDEZ; A. M. J., SANCHEZ DE MERAS; J., SANCHEZ MARIN; Helgaker, D. J. D. W. I. L. S. O. N. T.
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (vol 123, artn no 114307, 2005)
2008 Rizzo, A; Cappelli, C; Jansik, B; Jonsson, D; Salek, P; Coriani, S; Agren, H; Wilson, Djd; Helgaker, T; JUNQUERA-HERNANDEZ, Jm; DE MERAS, Amjs; SANCHEZ-MARIN, J
Computational study of the DPAP molecular rotor in various environments: From force field development to molecular dynamics simulations and spectroscopic calculations
2017 Macchiagodena, Marina; Del Frate, Gianluca; Brancato, Giuseppe; Chandramouli, Balasubramanian; Mancini, Giordano; Barone, Vincenzo
A computational study on the hydration-shell properties of antifreeze and non-antifreeze proteins
2021 Biswas, Akash Deep
Computational tools for the interpretation of electron spin resonance spectra in solution
2013 Mirco, Zerbetto; Licari, Daniele; Barone, Vincenzo; Antonino, Polimeno
Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds
2017 Pietropolli Charmet, Andrea; Stoppa, Paolo; Tasinato, Nicola; Giorgianni, Santi
Conferring Dichroic Properties and Optical Responsiveness to Polyolefins through Organic Chromophores and Metal Nanoparticles
2007 A., Pucci; G., Ruggeri; S., Bronco; M., Bertoldo; Cappelli, Chiara; F., Ciardelli
Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach
2016 Rampino, Sergio
Conformation and internal motions of dimethyl sulfate: A microwave spectroscopy study
2011 Favero, Laura B.; Evangelisti, Luca; Feng, Gang; Spada, Lorenzo; Caminati, Walther
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