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BICZYSKO, MALGORZATA AGNIESZKA

BICZYSKO, MALGORZATA AGNIESZKA  

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Titolo Tipologia Data di pubblicazione Autore(i) File
Non-covalent interactions in the gas phase: new insights from experimental and computational spectroscopy 4.1 Articoli in Atti di convegno 2010 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Modelling of large systems 4.1 Articoli in Atti di convegno 2010 Biczysko, MALGORZATA AGNIESZKA
Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems 1.1 Articolo in rivista 2009 V., Barone; Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro
General approach to compute vibrationally resolved one-photon electronic spectra 4.1 Articoli in Atti di convegno 2010 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro; V., Barone
The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system 1.1 Articolo in rivista 2009 G., Pietraperzia; M., Pasquini; N., Schiccheri; G., Piani; M., Becucci; E., Castellucci; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals 1.1 Articolo in rivista 2009 Biczysko, MALGORZATA AGNIESZKA; P., Panek; V., Barone
First principle simulation of vibrationally resolved A2B1 X~2A1 electronic transition of phenyl radical 1.1 Articolo in rivista 2009 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer 1.1 Articolo in rivista 2010 N., Schiccheri; M., Pasquini; G., Piani; G., Pietraperzia; M., Becucci; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical 1.1 Articolo in rivista 2010 V., Barone; Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA
Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies 1.1 Articolo in rivista 2010 Biczysko, MALGORZATA AGNIESZKA; P., Panek; G., Scalmani; Bloino, Julien; V., Barone
Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes 1.1 Articolo in rivista 2010 V., Barone; Biczysko, MALGORZATA AGNIESZKA; G., Brancato
Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations 1.1 Articolo in rivista 2010 C., Puzzarini; Biczysko, MALGORZATA AGNIESZKA; V., Barone
Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation 1.1 Articolo in rivista 2010 A., Pedone; Biczysko, MALGORZATA AGNIESZKA; V., Barone
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra 1.1 Articolo in rivista 2010 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro; V., Barone
Prediction of Molecular Properties for Systems of Biological Interests 4.1 Articoli in Atti di convegno 2007 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele
Toward an effective modelling of weakly bound molecular complexes: modified DFT-D scheme for stacking/dispersion and hydrogen bond interactions 4.1 Articoli in Atti di convegno 2008 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Accurate ground and excited state studies for molecular systems of biological interest. 4.1 Articoli in Atti di convegno 2007 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
First principle simulation of vibrationally resolvedoptical spectra 4.1 Articoli in Atti di convegno 2009 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Integrated computational approaches for ground and excited state studies for molecular systems of biological interest 4.1 Articoli in Atti di convegno 2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Integrated approaches to compute optical spectra for molecular systems of biological interest 4.1 Articoli in Atti di convegno 2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo