Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
907 2021 Machine learning enables long time scale molecular photodynamics simulations J Westermayr, M Gastegger, MFSJ Menger, S Mai, L González, ...
Chemical science 10 (35), 8100-8107, 2019
198 2019 Highly efficient surface hopping dynamics using a linear vibronic coupling model F Plasser, S Gómez, MFSJ Menger, S Mai, L González
Physical Chemistry Chemical Physics 21 (1), 57-69, 2019
110 2019 SHARC2. 1: Surface hopping including arbitrary couplings–program package for non-adiabatic dynamics S Mai, M Richter, M Heindl, M Menger, A Atkins, M Ruckenbauer, ...
sharc-md. org 30, 2019
102 2019 Light‐induced mechanistic divergence in Gold (I) catalysis: revisiting the reactivity of diazonium salts S Taschinski, R Döpp, M Ackermann, F Rominger, F de Vries, ...
Angewandte Chemie International Edition 58 (47), 16988-16993, 2019
73 2019 The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach D Loco, S Jurinovich, L Cupellini, MFSJ Menger, B Mennucci
Photochemical & Photobiological Sciences 17, 552-560, 2018
53 2018 Q-Force: Quantum mechanically augmented molecular force fields S Sami, MFSJ Menger, S Faraji, R Broer, RWA Havenith
Journal of Chemical Theory and Computation 17 (8), 4946-4960, 2021
47 2021 SHARC2. 1: Surface Hopping Including Arbitrary Couplings—Program Package for Non-Adiabatic Dynamics, 2019 S Mai, M Richter, M Heindl, M Menger, A Atkins, M Ruckenbauer, ...
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47 Surface hopping within an exciton picture. An electrostatic embedding scheme MFSJ Menger, F Plasser, B Mennucci, L González
Journal of Chemical Theory and Computation 14 (12), 6139-6148, 2018
40 2018 Excited-state gradients in polarizable QM/MM models: an induced dipole formulation MFSJ Menger, S Caprasecca, B Mennucci
Journal of Chemical Theory and Computation 13 (8), 3778-3786, 2017
28 2017 Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)Pseudomonas aeruginosa azurin: a … S Mai, MFSJ Menger, M Marazzi, DL Stolba, A Monari, L González
Theoretical Chemistry Accounts 139 (3), 65, 2020
26 2020 Solvent effects on electronically excited states: QM/continuum versus QM/explicit models M De Vetta, MFSJ Menger, JJ Nogueira, L González
The Journal of Physical Chemistry B 122 (11), 2975-2984, 2018
26 2018 INAQS, a generic interface for nonadiabatic QM/MM dynamics: design, implementation, and validation for GROMACS/Q-CHEM simulations DV Cofer-Shabica, MFSJ Menger, Q Ou, Y Shao, JE Subotnik, S Faraji
Journal of Chemical Theory and Computation 18 (8), 4601-4614, 2022
24 2022 Annihilation dynamics of molecular excitons measured at a single perturbative excitation energy C Heshmatpour, P Malevich, F Plasser, M Menger, C Lambert, F Sanda, ...
The Journal of Physical Chemistry Letters 11 (18), 7776-7781, 2020
19 2020 FSJ S Mai, D Avagliano, M Heindl, P Marquetand, M Menger
Oppel, M, 0
19 PySurf: A framework for database accelerated direct dynamics MFSJ Menger, J Ehrmaier, S Faraji
Journal of Chemical Theory and Computation 16 (12), 7681-7689, 2020
18 2020 Singlet fission in tetracene: an excited state analysis LE Aguilar Suarez, MFSJ Menger, S Faraji
Molecular Physics 118 (21-22), e1769870, 2020
17 2020 Machine learning enables long time scale molecular photodynamics simulations Chem J Westermayr, M Gastegger, M Menger, S Mai, L González, P Marquetand
Sci 10 (35), 8100-8107, 2019
15 2019 Strong field control of the interatomic Coulombic decay process in quantum dots A Haller, YC Chiang, M Menger, EF Aziz, A Bande
Chemical Physics 482, 135-145, 2017
14 2017 Methods to calculate electronic excited-state dynamics for molecules on large metal clusters with many states: Ensuring fast overlap calculations and a robust choice of phase HT Chen, J Chen, DV Cofer-Shabica, Z Zhou, V Athavale, G Medders, ...
Journal of Chemical Theory and Computation 18 (6), 3296-3307, 2022
11 2022 
Leticia GonzálezUniversity of Vienna, Faculty of Chemistry, Professor for Theoretical ChemistryZweryfikowany adres z univie.ac.at
