BICZYSKO, MALGORZATA AGNIESZKA
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
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
2010 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro; V., Barone
Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies
2010 Biczysko, MALGORZATA AGNIESZKA; P., Panek; G., Scalmani; Bloino, Julien; V., Barone
Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer
2010 N., Schiccheri; M., Pasquini; G., Piani; G., Pietraperzia; M., Becucci; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation
2010 A., Pedone; Biczysko, MALGORZATA AGNIESZKA; V., Barone
Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes
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
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
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
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.
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
Accurate ground and excited state studies for molecular systems of biological interest.
2007 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
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 resolved A2B1 X~2A1 electronic transition of phenyl radical
2009 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone