BICZYSKO, MALGORZATA AGNIESZKA
BICZYSKO, MALGORZATA AGNIESZKA
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
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
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
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
2009 Biczysko, MALGORZATA AGNIESZKA; P., Panek; V., Barone
General approach to compute vibrationally resolved one-photon electronic spectra
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
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
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
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
2010 V., Barone; Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA
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
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
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
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
Prediction of Molecular Properties for Systems of Biological Interests
2007 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele
First principle simulation of vibrationally resolvedoptical spectra
2009 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; 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
Accurate ground and excited state studies for molecular systems of biological interest.
2007 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Toward reliable simulations of electronic spectra for large molecular systems
2010 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; 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