Machine learning enables long time scale molecular photodynamics simulations von Westermayr, Julia, Gastegger, Michael, Menger, Maximilian F. S. J, Mai, Sebastian, González, Leticia, Marquetand, Philipp

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Light‐Induced Mechanistic Divergence in Gold(I) Catalysis: Revisiting the Reactivity of Diazonium Salts von Taschinski, Svenja, Döpp, René, Ackermann, Martin, Rominger, Frank, Vries, Folkert, Menger, Maximilian F. S. J., Rudolph, Matthias, Hashmi, A. Stephen K., Klein, Johannes E. M. N.

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Highly efficient surface hopping dynamics using a linear vibronic coupling model von Plasser, Felix, Gómez, Sandra, Menger, Maximilian F S J, Mai, Sebastian, González, Leticia

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PySurf: A Framework for Database Accelerated Direct Dynamics von Menger, Maximilian F. S. J, Ehrmaier, Johannes, Faraji, Shirin

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Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme von Menger, Maximilian F. S. J, Plasser, Felix, Mennucci, Benedetta, González, Leticia

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Enantioconvergent Negishi Cross‐Couplings of Racemic Secondary Organozinc Reagents to Access Privileged Scaffolds: A Combined Experimental and Theoretical Study von Preinfalk, Alexander, Oost, Rik, Menger, Maximilian F. S. J., Simaan, Marwan, Lemouzy, Sébastien, Senoner, Samuel, Shaaban, Saad, Maryasin, Boris, González, Leticia, Maulide, Nuno

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Influence of the Environment on Shaping the Absorption of Monomeric Infrared Fluorescent Proteins von Rathnachalam, Sivasudhan, Menger, Maximilian F. S. J, Faraji, Shirin

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Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)3(Dmp)(His124)(Trp122)]+ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study von Mai, Sebastian, Menger, Maximilian F. S. J., Marazzi, Marco, Stolba, Dario L., Monari, Antonio, González, Leticia

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The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach von Loco, Daniele, Jurinovich, Sandro, Cupellini, Lorenzo, Menger, Maximilian F. S. J., Mennucci, Benedetta

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Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models von De Vetta, Martina, Menger, Maximilian F. S. J, Nogueira, Juan J, González, Leticia

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Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation von Menger, Maximilian F. S. J, Caprasecca, Stefano, Mennucci, Benedetta

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Deciphering the Chemical Basis of Fluorescence of a Selenium‐Labeled Uracil Probe when Bound at the Bacterial Ribosomal A‐Site von Cardenas, Gustavo, Menger, Maximilian F. S. J., Ramos‐Berdullas, Nicolás, Sánchez‐Murcia, Pedro A.

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Q‑Force: Quantum Mechanically Augmented Molecular Force Fields von Sami, Selim, Menger, Maximilian F.S.J, Faraji, Shirin, Broer, Ria, Havenith, Remco W. A

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On the Fluorescence Properties and Nonradiative Transitions in Medium-Sized All-Trans Polyenes von Menger, Maximilian F. S. J., Köppel, Horst

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Ultrafast Photoinduced Dynamics in 1,3-Cyclohexadiene: A Comparison of Trajectory Surface Hopping Schemes von Salazar, Edison X., Menger, Maximilian F. S. J., Faraji, Shirin

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INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations von Cofer-Shabica, D. Vale, Menger, Maximilian F. S. J., Ou, Qi, Shao, Yihan, Subotnik, Joseph E., Faraji, Shirin

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Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase von Menger, Maximilian F. S. J., Ou, Qi, Shao, Yihan, Faraji, Shirin, Subotnik, Joseph E., Cofer-Shabica, D. Vale

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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 von Chen, Hsing-Ta, Chen, Junhan, Cofer-Shabica, D. Vale, Zhou, Zeyu, Athavale, Vishikh, Medders, Gregory, Menger, Maximilian F. S. J., Subotnik, Joseph E., Jin, Zuxin

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Light‐Induced Mechanistic Divergence in Gold(I) Catalysis: Revisiting the Reactivity of Diazonium Salts von Taschinski, Svenja, Döpp, René, Ackermann, Martin, Rominger, Frank, Vries, Folkert, Menger, Maximilian F. S. J., Rudolph, Matthias, Hashmi, A. Stephen K., Klein, Johannes E. M. N.

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package von Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Mardirossian, Narbe, White, Alec F., Coons, Marc P., Gan, Zhengting, Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Levine, Daniel S., Plasser, Felix, You, Zhi-Qiang, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Carreras, Abel, Chakraborty, Romit, Chien, Alan D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Diedenhofen, Michael, Do, Hainam, Fatehi, Shervin, Goldey, Matthew, Gulania, Sahil, Gunina, Anastasia O., Jász, Ádám, Kaduk, Benjamin, Khistyaev, Kirill, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kowalczyk, Tim, Kue, Karl, Kunitsa, Alexander, Lefrancois, Daniel, Lehtola, Susi, Li, Yi-Pei, Lin, Hung-Hsuan, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Manohar, Prashant, Markovich, Thomas, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Stefanie A., Mullinax, J. Wayne, Paul, Suranjan K., Pavošević, Fabijan, Proynov, Emil I., Rask, Alan E., Richard, Ryan M., Rob, Fazle, Scheele, Tarek, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Stein, Christopher J., Tao, Zhen, Tornai, Gábor J., Tsuchimochi, Takashi, Veccham, Srimukh Prasad, Wenzel, Jan, Witte, Jon, Yeganeh, Sina, Zech, Alexander, Zhang, Xing, Zhang, Yu, Coriani, Sonia, DePrince, A. Eugene, Dreuw, Andreas, Furlani, Thomas R., Jagau, Thomas-C., Jung, Yousung, Klamt, Andreas, Lambrecht, Daniel S., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Shao, Yihan, Slipchenko, Lyudmila V., Steele, Ryan P., Thom, Alex J. W., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Zimmerman, Paul M., Head-Gordon, Martin, Herbert, John M., Krylov, Anna I.

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