| 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 | 321 | 2010 |
| 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 | 132 | 2012 |
| Efficient calculation of anharmonic vibrational spectra of large molecules with localized modes PT Panek, CR Jacob ChemPhysChem 15 (15), 3365-3377, 2014 | 76 | 2014 |
| Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case M Biczysko, J Bloino, I Carnimeo, P Panek, V Barone Journal of Molecular Structure 1009, 74-82, 2012 | 69 | 2012 |
| Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density … M Biczysko, P Panek, V Barone Chemical Physics Letters 475 (1-3), 105-110, 2009 | 55 | 2009 |
| Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides PT Panek, CR Jacob The Journal of Physical Chemistry Letters 7, 3084-3090, 2016 | 45 | 2016 |
| Simulation of FRET dyes allows quantitative comparison against experimental data I Reinartz, C Sinner, D Nettels, B Stucki-Buchli, F Stockmar, PT Panek, ... The Journal of chemical physics 148 (12), 2018 | 44 | 2018 |
| On the benefits of localized modes in anharmonic vibrational calculations for small molecules PT Panek, CR Jacob The Journal of Chemical Physics 144 (16), 2016 | 43 | 2016 |
| On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction PT Panek, AA Hoeske, CR Jacob The Journal of Chemical Physics 150 (5), 2019 | 27 | 2019 |
| Methanol‐induced change of the mechanism of the temperature‐and pressure‐induced collapse of N‐Substituted acrylamide copolymers CH Hofmann, S Grobelny, PT Panek, LKM Heinen, AK Wiegand, ... Journal of Polymer Science Part B: Polymer Physics 53 (7), 532-544, 2015 | 10 | 2015 |
| Reinvestigation of spectroscopic properties for ammonia–hydrogen halide complexes from Car–Parrinello Molecular Dynamics P Panek, M Biczysko, Z Latajka Chemical Physics Letters 514 (1-3), 44-48, 2011 | 5 | 2011 |
| On the choice of coordinates in anharmonic theoretical vibrational spectroscopy PT Panek, A Hoeske, CR Jacob | 2 | 2018 |
| Efficient calculation of overtones and combination bands in theoretical vibrational spectroscopy with localized modes A Hoeske, P Panek, C Jacob ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Theoretical Vibrational Spectroscopy with Localized Modes PT Panek Technische Universität Carolo-Wilhelmina zu Braunschweig, 2016 | | 2016 |
| Fully integrated approach to compute vibrationally resolvedoptical spectra: from small molecules to macrosystems MA Biczysko, J Bloino, P Panek, F Santoro, V Barone 13th ICQC. International Congress of Quantum Chemistry, 49-49, 2009 | | 2009 |
| Anharmonic Theoretical Vibrational Spectroscopy with Localized Modes PT Panek, CR Jacob | | |
