BICZYSKO, MALGORZATA AGNIESZKA

BICZYSKO, MALGORZATA AGNIESZKA  

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Titolo Tipologia Data di pubblicazione Autore(i) File
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
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
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
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
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
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
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
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
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
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
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
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
Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2 1.1 Articolo in rivista 2009 L. A., Poveda; Biczysko, MALGORZATA AGNIESZKA; A. J. C., Varandas
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
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
Modelling of large systems 4.1 Articoli in Atti di convegno 2010 Biczysko, MALGORZATA AGNIESZKA
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