BICZYSKO, MALGORZATA AGNIESZKA

BICZYSKO, MALGORZATA AGNIESZKA  

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Titolo Tipologia Data di pubblicazione Autore(i) File
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
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
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
First principle simulation of vibrationally resolvedoptical spectra 4.1 Articoli in Atti di convegno 2009 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Fully integrated approach to compute vibrationally resolvedoptical spectra: from small molecules to macrosystems 4.1 Articoli in Atti di convegno 2009 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; P., Panek; F., Santoro; Barone, Vincenzo
Calculation of structural and magnetic properties of free radicals using DFT and TD-DFT approaches and the new N07D basis set 4.1 Articoli in Atti di convegno 2009 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Cimino, P.
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
Modelling of large systems 4.1 Articoli in Atti di convegno 2010 Biczysko, MALGORZATA AGNIESZKA
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
Computational spectroscopy as a tool to interpret experimental results: from small molecules in the gas phase to large systems in condensed phases 4.1 Articoli in Atti di convegno 2010 Biczysko, MALGORZATA AGNIESZKA
Toward reliable simulations of electronic spectra for large molecular systems 4.1 Articoli in Atti di convegno 2010 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Interplay of stereo electronic, vibrational and environmental effects in tuning physico-chemical properties of carbon centered radicals 2.1 Contributo in volume (Capitolo o Saggio) 2010 Barone, V.; Biczysko, MALGORZATA AGNIESZKA; Cimino, P.
Magnetic properties of nitroxide spin-probes: reliable account of molecular motions and non specific solvent effects by time dependent and time-independent approaches 4.1 Articoli in Atti di convegno 2010 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Rega, Nadia; 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
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
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
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
Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation 1.1 Articolo in rivista 2010 A., Pedone; Biczysko, MALGORZATA AGNIESZKA; V., Barone
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
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