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Markus Oppel
Markus Oppel
Senior Scientist, Theoretical Chemistry, University of Vienna
Verified email at univie.ac.at - Homepage
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Year
OpenMolcas: From source code to insight
I Fernández Galván, M Vacher, A Alavi, C Angeli, F Aquilante, ...
Journal of Chemical Theory and Computation, 2019
7462019
Efficient and Flexible Computation of Many-Electron Wave Function Overlaps
F Plasser, M Ruckenbauer, S Mai, M Oppel, P Marquetand, L González
Journal of chemical theory and computation 12 (3), 1207-1219, 2016
1852016
Analysis and control of laser induced fragmentation processes in CpMn (CO) 3
C Daniel, J Full, L González, C Kaposta, M Krenz, C Lupulescu, J Manz, ...
Chemical Physics 267 (1-3), 247-260, 2001
1182001
Hydrogen adsorption on the tetragonal ZrO2 (101) surface: a theoretical study of an important catalytic reactant
A Hofmann, SJ Clark, M Oppel, I Hahndorf
Physical Chemistry Chemical Physics 4 (14), 3500-3508, 2002
982002
SHARC: Surface Hopping Including Arbitrary Couplings–Program Package for Non-Adiabatic Dynamics
S Mai, M Richter, M Ruckenbauer, M Oppel, P Marquetand, L González
sharc-md. org, 2014
92*2014
IR+ UV laser pulse control of momenta directed to specific products: Quantum model simulations for HOD*→ H+ OD versus HO+ D
N Elghobashi, P Krause, J Manz, M Oppel
Physical Chemistry Chemical Physics 5 (21), 4806-4813, 2003
712003
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
692023
Enhancing Intersystem Crossing in Phenotiazinium Dyes by Intercalation into DNA
JJ Nogueira, M Oppel, L González
Angewandte Chemie International Edition 54 (14), 4375-4378, 2015
692015
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
H Lischka, R Shepard, T Müller, PG Szalay, RM Pitzer, AJA Aquino, ...
The Journal of Chemical Physics 152 (13), 134110, 2020
472020
Sharc 2.0: Surface Hopping Including Arbitrary Couplings–Program Package for Non-Adiabatic Dynamics
S Mai, M Richter, M Heindl, M Menger, A Atkins, M Ruckenbauer, ...
262018
Drug design on quantum computers
R Santagati, A Aspuru-Guzik, R Babbush, M Degroote, L Gonzalez, ...
Nature Physics 20 (4), 549-557, 2024
202024
Theory of ultrafast nonresonant multiphoton transitions in polyatomic molecules: Basics and application to optimal control theory
V May, D Ambrosek, M Oppel, L González
The Journal of chemical physics 127 (14), 144102-144102-11, 2007
182007
Absorption and fluorescence excitation spectra of 9-(N-carbazolyl)-anthracene: effects of intramolecular vibrational redistribution and diabatic transitions involving electron …
F Evers, J Giraud-Girard, S Grimme, J Manz, C Monte, M Oppel, W Rettig, ...
The Journal of Physical Chemistry A 105 (12), 2911-2924, 2001
182001
Ultrafast laser control of vibrational dynamics for a two-dimensional model of HONO< sub> 2</sub> in the ground electronic state: separation of conformers, control of the bond …
M Oppel, GK Paramonov
Chemical physics 232 (1), 111-130, 1998
151998
Quasi-coherent molecular vibrations with energies above the dissociation threshold in the ground electronic state
J Manz, M Oppel, GK Paramonov
The Journal of Physical Chemistry A 102 (23), 4271-4276, 1998
151998
Control of breaking strong versus weak bonds of BaFCH3 by femtosecond IR+ VIS laser pulses: theory and experiment
H Lippert, J Manz, M Oppel, GK Paramonov, W Radloff, HH Ritze, V Stert
Physical Chemistry Chemical Physics 6 (17), 4283-4295, 2004
14*2004
Nuclear Spin Selective Torsional States: Implications of Molecular Symmetry
S Belz, O Deeb, L Gonzalez, T Grohmann, D Kinzel, M Leibscher, J Manz, ...
Zeitschrift für Physikalische Chemie 227 (6-7), 1021-1048, 2013
122013
Theory of ultrafast non-resonant multi-photon transitions: basics and application to CpMn (CO)< sub> 3</sub>
D Ambrosek, M Oppel, L González, V May
Chemical physics letters 380 (5), 536-541, 2003
122003
Picosecond laser control of bond-selective dissociation and clockwise and anticlockwise rotation of the dissociation fragments: applications to a three-dimensional model of …
M Oppel, GK Paramonov
Chemical Physics 250 (2), 131-143, 1999
111999
Infrared-laser-pulse control of bond-and state-selective excitation, dissociation and space quantization: application to a three-dimensional model of HONO2 in the ground …
M Oppel, GK Paramonov
Applied Physics B 71 (3), 319-329, 2000
102000
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