BICZYSKO, MALGORZATA AGNIESZKA
BICZYSKO, MALGORZATA AGNIESZKA
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
2010 V., Barone; Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA
Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals
2009 Biczysko, MALGORZATA AGNIESZKA; P., Panek; V., Barone
Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems
2009 V., Barone; Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro
The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system
2009 G., Pietraperzia; M., Pasquini; N., Schiccheri; G., Piani; M., Becucci; E., Castellucci; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; 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
2010 C., Puzzarini; Biczysko, MALGORZATA AGNIESZKA; V., Barone
General approach to compute vibrationally resolved one-photon electronic spectra
2010 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro; V., Barone
Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2
2009 L. A., Poveda; Biczysko, MALGORZATA AGNIESZKA; A. J. C., Varandas
Computational spectroscopy as a tool to interpret experimental results: from small molecules in the gas phase to large systems in condensed phases
2010 Biczysko, MALGORZATA AGNIESZKA
Modelling of large systems
2010 Biczysko, MALGORZATA AGNIESZKA
Interplay of stereo electronic, vibrational and environmental effects in tuning physico-chemical properties of carbon centered radicals
2010 Barone, V.; Biczysko, Malgorzata Agnieszka; Cimino, P.
Fully integrated approach to compute vibrationally resolvedoptical spectra: from small molecules to macrosystems
2009 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; P., Panek; F., Santoro; Barone, Vincenzo
Toward reliable simulations of electronic spectra for large molecular systems
2010 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Integrated computational approaches for ground and excited state studies for molecular systems of biological interest
2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Integrated approaches to compute optical spectra for molecular systems of biological interest
2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Non-covalent interactions in the gas phase: new insights from experimental and computational spectroscopy
2010 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Accurate ground and excited state studies for molecular systems of biological interest.
2007 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
First principle simulation of vibrationally resolvedoptical spectra
2009 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Theoretical modelling of weakly bound molecular complexes in the ground and excited electronic states: semi-empirical DFT versus post-HF approaches
2008 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Prediction of Molecular Properties for Systems of Biological Interests
2007 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele
First principle simulation of vibrationally resolved A2B1 X~2A1 electronic transition of phenyl radical
2009 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone