Malgorzata Biczysko
Titolo
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Citata da
Anno
Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems
V Barone, J Bloino, M Biczysko, F Santoro
Journal of chemical theory and computation 5 (3), 540-554, 2009
3352009
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
V Barone, M Biczysko, J Bloino
Physical Chemistry Chemical Physics 16 (5), 1759-1787, 2014
2632014
General approach to compute vibrationally resolved one-photon electronic spectra
J Bloino, M Biczysko, F Santoro, V Barone
Journal of Chemical Theory and Computation 6 (4), 1256-1274, 2010
2162010
General perturbative approach for spectroscopy, thermodynamics, and kinetics: Methodological background and benchmark studies
J Bloino, M Biczysko, V Barone
Journal of chemical theory and computation 8 (3), 1015-1036, 2012
1952012
Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: analytic second derivatives and benchmark studies
M Biczysko, P Panek, G Scalmani, J Bloino, V Barone
Journal of chemical theory and computation 6 (7), 2115-2125, 2010
1932010
Predicting catalysis: Understanding ammonia synthesis from first-principles calculations
A Hellman, EJ Baerends, M Biczysko, T Bligaard, CH Christensen, ...
The Journal of Physical Chemistry B 110 (36), 17719-17735, 2006
1622006
Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case
J Bloino, M Biczysko, O Crescenzi, V Barone
The Journal of chemical physics 128 (24), 244105, 2008
1242008
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
V Barone, A Baiardi, M Biczysko, J Bloino, C Cappelli, F Lipparini
Physical Chemistry Chemical Physics 14 (36), 12404-12422, 2012
1182012
Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: an overview
J Bloino, A Baiardi, M Biczysko
International Journal of Quantum Chemistry 116 (21), 1543-1574, 2016
1052016
Accurate harmonic/anharmonic vibrational frequencies for open-shell systems: performances of the B3LYP/N07D model for semirigid free radicals benchmarked by CCSD (T) computations
C Puzzarini, M Biczysko, V Barone
Journal of Chemical Theory and Computation 6 (3), 828-838, 2010
1032010
Accurate anharmonic vibrational frequencies for uracil: the performance of composite schemes and hybrid CC/DFT model
C Puzzarini, M Biczysko, V Barone
Journal of chemical theory and computation 7 (11), 3702-3710, 2011
962011
Toward anharmonic computations of vibrational spectra for large molecular systems
V Barone, M Biczysko, J Bloino, M Borkowska‐Panek, I Carnimeo, ...
International Journal of Quantum Chemistry 112 (9), 2185-2200, 2012
872012
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
V Barone, M Biczysko, M Pavone
Chemical Physics 346 (1-3), 247-256, 2008
802008
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS‐Draw tool
D Licari, A Baiardi, M Biczysko, F Egidi, C Latouche, V Barone
Journal of computational chemistry 36 (5), 321-334, 2015
722015
Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil–water complexes and uracil dimers
T Fornaro, D Burini, M Biczysko, V Barone
The Journal of physical chemistry A 119 (18), 4224-4236, 2015
712015
Environmental effects in computational spectroscopy: Accuracy and interpretation
A Pedone, M Biczysko, V Barone
ChemPhysChem 11 (9), 1812-1832, 2010
702010
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
T Fornaro, M Biczysko, S Monti, V Barone
Physical Chemistry Chemical Physics 16 (21), 10112-10128, 2014
692014
Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: Validation and application to semirigid organic molecules
M Piccardo, E Penocchio, C Puzzarini, M Biczysko, V Barone
The Journal of Physical Chemistry A 119 (10), 2058-2082, 2015
682015
Anharmonic effects on vibrational spectra intensities: infrared, Raman, vibrational circular dichroism, and Raman optical activity
J Bloino, M Biczysko, V Barone
The Journal of Physical Chemistry A 119 (49), 11862-11874, 2015
672015
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
M Biczysko, J Bloino, G Brancato, I Cacelli, C Cappelli, A Ferretti, A Lami, ...
Theoretical Chemistry Accounts 131 (4), 1201, 2012
672012
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