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

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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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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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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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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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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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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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Multi-state vibronic dynamics of the benzene cation: Combined multi-mode Jahn-Teller and Pseudo Jahn-Teller Effects von Hannibal, Valentin D., Menger, Maximilian F.S.J., Köppel, Horst

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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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HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks von Thie, Albert, Maximilian F S J Menger, 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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