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BICZYSKO, MALGORZATA AGNIESZKA

BICZYSKO, MALGORZATA AGNIESZKA  

Istituto di Chimica dei Composti Organo Metallici - ICCOM - Sede Secondaria Pisa  

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Risultati 1 - 20 di 29 (tempo di esecuzione: 0.051 secondi).
Titolo Data di pubblicazione Autore(i) File
Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview 1-gen-2016 Bloino, J; Baiardi, A; Biczysko, M
Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene 1-gen-2016 Palmer, Michael H.; Ridley, Trevor; Hoffmann, Soren Vronning; Jones, Nykola C.; Coreno, Marcello; De Simone, Monica; Grazioli, Cesare; Zhang, Teng; Biczysko, Malgorzata; Baiardi, Alberto; Peterson, Kirk A.
Erratum: Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules(Journal of Physical Chemistry A (2015) 119 (2058-2082) 10.1021/jp511432m) 1-gen-2016 Piccardo, M; Penocchio, E; Puzzarini, C; Biczysko, M; Barone, V
Reliable vibrational wavenumbers for CO and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases 1-gen-2016 Fornaro T.; Biczysko M.; Bloino J.; Barone V.
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study 1-gen-2015 Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Cimino, Paola; Penocchio, Emanuele; Puzzarini, Cristina
Conformational switching in pyruvic acid isolated in Ar and N2 matrixes: Spectroscopic analysis, anharmonic simulation, and tunneling 1-gen-2015 Reva I.; M. Nunes C.; Biczysko M.; Fausto R.
Hydrogen-bonding effects on infrared spectra from anharmonic computations: Uracil-water complexes and uracil dimers 1-gen-2015 Fornaro T.; Burini D.; Biczysko M.; Barone V.
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-draw tool 1-gen-2015 Licari, D; Baiardi, A; Biczysko, M; Egidi, F; Latouche, C; Barone, V
Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations 1-gen-2015 Palmer, Mh; Ridley, T; Hoffmann, Sov; Jones, Nc; Coreno, M; De Simone, M; Grazioli, C; Zhang, T; Biczysko, M; Baiardi, A; Peterson, K
Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations 1-gen-2015 Palmer M.H.; Ridley T.; Hoffmann So.V.; Jones N.C.; Coreno M.; De Simone M.; Grazioli C.; Biczysko M.; Baiardi A.; LimaoVieira P.
Microsolvation of 2-thiouracil: Molecular structure and spectroscopic parameters of the thiouracil-water complex 1-gen-2015 Puzzarini, C; Biczysko, M
Quantum chemistry meets spectroscopy for astrochemistry: Increasing complexity toward prebiotic molecules 1-gen-2015 Barone V.; Biczysko M.; Puzzarini C.
Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules 1-gen-2015 Piccardo M.; Penocchio E.; Puzzarini C.; Biczysko M.; Barone V.
The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations 1-gen-2015 Palmer Michael, H; Ridley, Trevor; Hoffmann Soren, Vronning; Jones Nykola, C; Coreno, Marcello; DE SIMONE, Monica; Grazioli, Cesare; Biczysko, MALGORZATA AGNIESZKA; Baiardi, Alberto
Toward feasible and comprehensive computational protocol for simulation of the spectroscopic properties of large molecular systems: The anharmonic infrared spectrum of uracil in the solid state by the reduced dimensionality/hybrid VPT2 approach 1-gen-2015 Fornaro, T; Carnimeo, I; Biczysko, M
Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate) 1-gen-2015 Barone, Vincenzo; Bellina, Fabio; Biczysko, MALGORZATA AGNIESZKA; Bloino, JULIEN ROLAND MICHEL; Fornaro, Teresa; Latouche, Camille; Lessi, Marco; Marianetti, Giulia; Minei, Pierpaolo; Panattoni, Alessandro; Pucci, Andrea
A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a 1-gen-2014 Barone, Vincenzo; Biczysko, Malgorzata; BorkowskaPanek, Monika; Bloino, Julien
Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane 1-gen-2014 Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Puzzarini, Cristina
ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS 1-gen-2014 Puzzarini, Cristina; Biczysko, MALGORZATA AGNIESZKA; Bloino, JULIEN ROLAND MICHEL; Barone, Vincenzo
ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE 1-gen-2014 Puzzarini, Cristina; Ali, Ashraf; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo