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Paweł Tomasz Panek
Paweł Tomasz Panek
TU Braunschweig, Institute of Physical and Theoretical Chemistry
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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
3092010
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
1282012
Efficient calculation of anharmonic vibrational spectra of large molecules with localized modes
PT Panek, CR Jacob
ChemPhysChem 15 (15), 3365-3377, 2014
742014
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
672012
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
542009
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
432018
Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides
PT Panek, CR Jacob
The Journal of Physical Chemistry Letters 7, 3084-3090, 2016
422016
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
402016
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
242019
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
102015
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
52011
On the choice of coordinates in anharmonic theoretical vibrational spectroscopy
PT Panek, A Hoeske, CR Jacob
22018
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
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Artículos 1–16