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Patrick Zobel
Patrick Zobel
Verified email at univie.ac.at
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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
7132019
The IPEA dilemma in CASPT2
JP Zobel, JJ Nogueira, L González
Chemical science 8 (2), 1482-1499, 2017
2302017
Mechanism of Ultrafast Intersystem Crossing in 2‐Nitronaphthalene
JP Zobel, JJ Nogueira, L González
Chemistry–A European Journal 24 (20), 5379-5387, 2018
552018
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of Chemical Theory and Computation 19 (20), 6933-6991, 2023
512023
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
422021
The ANO-R basis set
JP Zobel, PO Widmark, V Veryazov
Journal of Chemical Theory and Computation 16 (1), 278-294, 2019
412019
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
372019
The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
JP Zobel, L Gonzalez
JACS Au 1 (8), 1116–1140, 2021
312021
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
282015
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
272021
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
252020
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
252018
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
192022
Efficient Reverse Intersystem Crossing in Carbene‐Copper‐Amide TADF Emitters via an Intermediate Triplet State
JP Zobel, AM Wernbacher, L González
Angewandte Chemie International Edition 62 (15), e202217620, 2023
172023
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
142012
Correction to “the ANO-R basis set”
JP Zobel, PO Widmark, V Veryazov
Journal of Chemical Theory and Computation 17 (5), 3233-3234, 2021
122021
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), 2018
122018
Nonadiabatic dynamics simulation predict intersystem crossing in Nitroaromatic molecules on a picosecond time scale
JP Zobel, L González
ChemPhotoChem 3 (9), 833-845, 2019
112019
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
112012
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
92023
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