BICZYSKO, MALGORZATA AGNIESZKA
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
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
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
Calculation of structural and magnetic properties of free radicals using DFT and TD-DFT approaches and the new N07D basis set
2009 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Cimino, P.
Toward an effective modelling of weakly bound molecular complexes: modified DFT-D scheme for stacking/dispersion and hydrogen bond interactions
2008 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Integrated approaches to compute optical spectra for molecular systems of biological interest
2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
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
Approcci computazionali integrati per simulazioni di processi molecolari. Sviluppi ed applicazioni per lo studio di sistemi molecolari di interesse biologico
2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Crescenzi, Orlando; 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
Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes
2010 V., Barone; Biczysko, MALGORZATA AGNIESZKA; G., Brancato
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
2010 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro; V., Barone
Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation
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
2010 C., Puzzarini; Biczysko, MALGORZATA AGNIESZKA; V., Barone
Modelling of large systems
2010 Biczysko, MALGORZATA AGNIESZKA
Non-covalent interactions in the gas phase: new insights from experimental and computational spectroscopy
2010 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Magnetic properties of nitroxide spin-probes: reliable account of molecular motions and non specific solvent effects by time dependent and time-independent approaches
2010 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Rega, Nadia; V., Barone
First principle simulation of vibrationally resolvedoptical spectra
2009 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
First principle simulation of vibrationally resolved A2B1 X~2A1 electronic transition of phenyl radical
2009 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; 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
General approach to compute vibrationally resolved one-photon electronic spectra
2010 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro; V., Barone