Sfoglia per Autore
Accurate ground and excited state studies for molecular systems of biological interest.
2007 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; M., Pavone; Barone, Vincenzo
Accurate anharmonic vibrational frequencies for uracil: the performance of composite schemes and hybrid CC/DFT model
2011 Puzzarini, C; Biczysko, MALGORZATA AGNIESZKA; Barone, V.
Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
2013 Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Egidi, Franco; Puzzarini, Cristina
Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases
2014 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Carta, LUCIANO GIUSEPPE; Pedone, Alfonso
A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a
2014 Barone, V.; Biczysko, M.; Borkowska-Panek, M.; Bloino, J.
Molecular structure and spectroscopic signatures of acrolein: theory meets experiment
2014 Puzzarini, Cristina; Penocchio, Emanuele; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane
2014 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Puzzarini, Cristina
Fully anharmonic IR and Raman spectra of medium-size molecular systems: Accuracy and interpretation
2014 Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien
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.
Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)
2015 Barone, V.; Bellina, F.; Biczysko, M.; Bloino, J.; Fornaro, T.; Latouche, C.; Lessi, M.; Marianetti, G.; Minei, P.; Panattoni, A.; Pucci, A.
Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules
2015 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Puzzarini, Cristina
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool
2015 Licari, Daniele; Baiardi, Alberto; Biczysko, MALGORZATA AGNIESZKA; Egidi, Franco; Latouche, Camille; Barone, Vincenzo
Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes
2015 Barone, Vincenzo; Biczysko, Malgorzata; Latouche, Camille; Pasti, Andrea
Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects
2016 Hodecker, Manuel; Biczysko, MALGORZATA AGNIESZKA; Drew, A.; Barone, Vincenzo
Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases
2016 Fornaro, Teresa; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Barone, Vincenzo
Correction to Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
2016 Piccardo, Matteo; Penocchio, Emanuele; Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo
Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study
2017 Pietropolli Charmet, Andrea; Stoppa, Paolo; Giorgianni, Santi; Bloino, Julien; Tasinato, Nicola; Carnimeo, Ivan; Biczysko, MALGORZATA AGNIESZKA; Puzzarini, Cristina
Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states
2018 Degli Esposti, C.; Dore, L.; Puzzarini, C.; Biczysko, M.; Bloino, J.; Bizzocchi, L.; Lattanzi, V.; Grabow, J. -U.
Computational challenges in Astrochemistry
2018 Biczysko, Malgorzata; Bloino, Julien; Puzzarini, Cristina
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