Patrick Zobel
Patrick Zobel
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OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
The IPEA dilemma in CASPT2
JP Zobel, JJ Nogueira, L González
Chemical science 8 (2), 1482-1499, 2017
Mechanism of Ultrafast Intersystem Crossing in 2‐Nitronaphthalene
JP Zobel, JJ Nogueira, L González
Chemistry–A European Journal 24 (20), 5379-5387, 2018
Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene
JP Zobel, JJ Nogueira, L González
Physical Chemistry Chemical Physics 21 (26), 13906-13915, 2019
The ANO-R basis set
JP Zobel, PO Widmark, V Veryazov
Journal of Chemical Theory and Computation 16 (1), 278-294, 2019
The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
JP Zobel, L Gonzalez
JACS Au 1 (8), 1116–1140, 2021
Surface hopping dynamics on vibronic coupling models
JP Zobel, M Heindl, F Plasser, S Mai, L González
Accounts of chemical research 54 (20), 3760-3771, 2021
Quenching of charge transfer in nitrobenzene induced by vibrational motion
JP Zobel, JJ Nogueira, L González
The Journal of Physical Chemistry Letters 6 (15), 3006-3011, 2015
Vibrational sampling and solvent effects on the electronic structure of the absorption spectrum of 2-nitronaphthalene
JP Zobel, M Heindl, JJ Nogueira, L González
Journal of Chemical Theory and Computation 14 (6), 3205-3217, 2018
Intersystem crossing and triplet dynamics in an iron (II) N-heterocyclic carbene photosensitizer
JP Zobel, OS Bokareva, P Zimmer, C Wölper, M Bauer, L González
Inorganic chemistry 59 (20), 14666-14678, 2020
Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium (III) complex II. Elucidating Triplet-to-Singlet Excited-State Dynamics
JP Zobel, T Knoll, L Gonzalez
Chemical Science 12, 10791-10801, 2021
Spin–orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane
M Pernpointner, JP Zobel, E Fasshauer, AN Sil
Chemical Physics 407, 39-45, 2012
Strong configuration interaction in the double ionization spectra of noble gases studied by the relativistic propagator method
M Pernpointner, JP Zobel, NV Kryzhevoi
Physical Review A 85 (1), 012505, 2012
New compact density matrix averaged ANO basis sets for relativistic calculations
PO Widmark, JP Zobel, VP Vysotskiy, T Tsuchiya, V Veryazov
The Journal of Chemical Physics 149 (19), 194102, 2018
peri-Acenoacene Ribbons with Zigzag BN-Doped Peripheries
M Franceschini, M Crosta, RR Ferreira, D Poletto, N Demitri, JP Zobel, ...
Journal of the American Chemical Society 144 (47), 21470-21484, 2022
Bound→ free and bound→ bound multichannel emission spectra from selectively excited Rydberg states in the ZnAr and CdAr van der Waals complexes
J Dudek, A Kędziorski, JP Zobel, M Krośnicki, T Urbańczyk, K Puczka, ...
Journal of Molecular Structure 1222, 128840, 2020
Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale
JP Zobel, L González
ChemPhotoChem 3 (9), 833-845, 2019
Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?
JP Zobel, A Kruse, O Baig, S Lochbrunner, SI Bokarev, O Kühn, ...
Chemical Science 14 (6), 1491-1502, 2023
Correction to “The ANO-R Basis Set”
JP Zobel, PO Widmark, V Veryazov
Journal of Chemical Theory and Computation 17 (5), 3233-3234, 2021
Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters
JP Zobel, NV Kryzhevoi, M Pernpointner
The Journal of Chemical Physics 140 (16), 161103, 2014
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