| 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 | 366 | 2009 |
| 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 | 281 | 2014 |
| 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 | 238 | 2010 |
| 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 | 208 | 2012 |
| 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 | 205 | 2010 |
| 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 | 176 | 2006 |
| 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 | 133 | 2008 |
| 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 | 127 | 2016 |
| 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 | 127 | 2012 |
| 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 | 107 | 2010 |
| 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 | 101 | 2011 |
| 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 | 94 | 2012 |
| 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 | 83 | 2015 |
| 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 | 83 | 2008 |
| 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 | 79 | 2015 |
| 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 | 79 | 2015 |
| 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 | 79 | 2015 |
| 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 | 74 | 2014 |
| Environmental effects in computational spectroscopy: Accuracy and interpretation A Pedone, M Biczysko, V Barone ChemPhysChem 11 (9), 1812-1832, 2010 | 73 | 2010 |
| Glycine conformers: a never-ending story? V Barone, M Biczysko, J Bloino, C Puzzarini Physical Chemistry Chemical Physics 15 (5), 1358-1363, 2013 | 69 | 2013 |
Vincenzo BaroneProfessore di Chimica Teorica e Computazionale Scuola Normale SuperioreVerified email at sns.it
