| 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), 084801, 2021 | 306 | 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 | 134 | 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 | 73 | 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, 2019 | 67 | 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 | 49 | 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 | 41 | 2018 |
| 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 | 33 | 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 | 27 | 2017 |
| 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 | 21 | 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 | 19 | 2021 |
| Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)(Dmp)(His124)(Trp122)] in Pseudomonas aeruginosa azurin: a … S Mai, MFSJ Menger, M Marazzi, DL Stolba, A Monari, L González Theoretical Chemistry Accounts 139 (3), 65, 2020 | 17 | 2020 |
| 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 | 14 | 2020 |
| Singlet fission in tetracene: an excited state analysis LE Aguilar Suarez, MFSJ Menger, S Faraji Molecular Physics 118 (21-22), e1769870, 2020 | 13 | 2020 |
| 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 | 12 | 2017 |
| 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 | 9 | 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 | 6 | 2019 |
| 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 | 5 | 2022 |
| 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 | 4 | 2022 |
| Deciphering the Chemical Basis of Fluorescence of a Selenium‐Labeled Uracil Probe when Bound at the Bacterial Ribosomal A‐Site G Cardenas, MFSJ Menger, N Ramos‐Berdullas, PA Sánchez‐Murcia Chemistry–A European Journal 27 (15), 4927-4931, 2021 | 2 | 2021 |
| Influence of the Environment on Shaping the Absorption of Monomeric Infrared Fluorescent Proteins S Rathnachalam, MFSJ Menger, S Faraji The Journal of Physical Chemistry B 125 (9), 2231-2240, 2021 | 2 | 2021 |
Leticia GonzalezUniversity of ViennaVerified email at univie.ac.at
