Development of Multiscale Models for the Static and
Dynamic Description of Photoinduced Processes in
Embedded Systems
Author: Maximilian F. S. J. Menger
Date of Birth 17.03.1991
Place of Birth Aschaffenburg a. Main (Germany)
Supervisor:
Prof. Benedetta Mennucci
Prof. Leticia González
Commission:
Prof. Gennaro Pescitelli (Presidente)
Prof.ssa Federica Chiellini
Prof. Valter Castelvetro
Dr. Ivano Tavernelli (IBM Zurigo)
Prof. Irene Burghardt (Goethe-Universität Frankfurt am Main)
Dr. Antonio Rizzo (CNR-IPCF Pisa, supplente)
Report on the Activities
PhD project within the framework of the EJD-ITN-TCCM fellowship, of the Marie-Curie actions; involved two partner universities, the University of Pisa (Prof. Benedetta Mennucci) and the University of Vienna (Prof. Leticia Gonz´alez).
ITN-TCCM Workshops
1. ITN Core-Course (Madrid, Spain), September 2015.
2. School on Parallel Computing (Barcelona, Spain), January 2016.
3. Tutorial on ADF (Amsterdam, Netherlands), April 2016.
4. 1st Annual TCCM Workshop (Paris, France), July 2016, oral contribution.
5. SHARC Workshop (Vienna, Austria), October 2016.
6. TCCM midterm meeting (Madrid, Spain), December 2016.
7. School on Scientific Visualization (Rome, Italy), Janary 2017.
8. Open Science Cloud (Perugia, Italy), June 2017.
9. 2nd Annual TCCM Workshop (Leuven, Belgium) July 2017, oral contri-bution.
10. ZCAM school (Zaragoza, Spain) October 2017.
11. 3rd Annual TCCM Workshop (Pisa, Italy) July 2018, oral contribution.
Workshops
1. PATC: Simulation Environments for Life Sciences (Barcelona, Spain), May 2017.
2. SIESTA School on DFT - CoE Max (Barcelona, Spain), May 2017.
3. Teaching the Theory in DFT (Lausanne, Switzerland), June 2017.
4. Coding Solvation Workshop (Livorno, Italy), August 2017, oral contribu-tion.
5. VSC Training Course: MPI and OpenMP (Vienna, Austria), November 2017.
6. VSC Training Course: Intel Software Tools Training (Vienna, Austria), May 201.8
7. Fortran Modernization Workshop (Stuttgart, Germany), June 2018.
8. Advanced C++ with Focus on Software Engineering (Stuttgart, Ger-many), November 2018.
9. VSC Training Course: Parallel I/O (Vienna, Austria), November 2018.
10. Node-level performance Optimization (Vienna, Austria), December 2018.
Conferences
1. Chemistry for the Future (Pisa, Italy), September 2016.
2. 52nd Symposium on Theoretical Chemistry (Bochum, Germany), Septem-ber 2016, poster contribution.
3. Molecular Properties and Computational Spectroscopy from esoteric Ef-fects to Novel Probing Tools (Pisa, Italy), March 2017, poster contribu-tion.
4. 4th BSC Severo Ochoa Doctoral Symposium (Barcelona, Spain), May 2017, poster contribution.
5. WATOC 2017 (Munich, Germany), August 2017, poster contribution.
6. Modelling of Environment Effects in Quantum Chemistry (Mariapfarr, Austria), February 2018.
7. Photoinduced Processes in Embedded Systems (Pisa, Italy), June 2018, poster contribution.
8. Chemistry for the Future (Pisa, Italy), July 2018, oral contribution.
List of Publications
1. Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation.
Maximilian F. S. J. Menger, Stefano Caprasecca, and Benedetta Mennucci Journal of Chemical Theory and Computation 2017, 13 (8), 3778-3786. DOI: 10.1021/acs.jctc.7b00475
2. Surface hopping within an exciton picture - An electrostatic em-bedding scheme.
Maximilian F. S. J. Menger, Felix Plasser, Benedetta Mennucci, and Leti-cia Gonz´alez
Journal of Chemical Theory and Computation 2018 DOI: 10.1021/acs.jctc.8b00763
3. Highly efficient surface hopping dynamics using a linear vibronic coupling model.
Felix Plasser, Sandra G´omez, Maximilian F. S. J. Menger, Sebastian Mai and Leticia Gonz´alez
Physical Chemistry Chemical Physics 2018 DOI: 10.1039/C8CP05662E
4. The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach.
Daniele Loco, Sandro Jurinovich, Lorenzo Cupellini, Maximilian F. S. J. Menger and Benedetta Mennucci
Photochemical and Photobiological Sciences 2018, 17, 552-560. DOI: 10.1039/C8PP00033F
5. Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models.
Martina De Vetta, Maximilian F. S. J. Menger, Juan J. Nogueira and Leticia Gonz´alez
Journal of Physcial Chemistry B 2018, 122 (11), 2975-2984. DOI: 10.1021/acs.jpcb.7b12560
