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How progressive is excited-state molecular dynamics? How well can it forecast an experiment? Our article in the The Journal of Chemical Physics discusses these issues. #compchem with Saikat Mukherjee, Rafael, Josene Toldo, and Hans Lischka. pubs.aip.org/aip/jcp/articl…

The molecular modeling group at NCU Torun, Poland, UMK Torun are hiring a PhD student to develop machine learning assisted excited states molecular dynamics methods in the group of Dr. Saikat Mukherjee, Saikat Mukherjee. Apply before 20 June 2024 ac.umk.pl

Look, who's in town! Spent a lovely evening with Pavlo Dral in Torun. Hoping to do some cool science together very soon.

Quantum Dynamics from Classical Trajectories (QDCT) checks and improves surface hopping. #compcem with Rafael and Saikat Mukherjee doi.org/10.1021/acs.jc…

Can we run MCTDH, AIMS, and FSSH nonadiabatic molecular dynamics on a long timescale? How much do they cost? #compchem led by Saikat Mukherjee in colaboration with Basile Curchod at ChemRxiv doi.org/10.26434/chemr…

An extremely efficient and flexible version of Multiple Spawning nonadiabatic molecular dynamics is now available in the Newton-X platform. #compchem More info: doi.org/10.26434/chemr…

Can we run MCTDH, AIMS, and FSSH nonadiabatic molecular dynamics on a long timescale? How much do they cost? #compchem led by Saikat Mukherjee in collaboration with Basile Curchod doi.org/10.1021/acs.jc…

Workshop on Molecular Excited States (MolEx2025), 9-13 June, 2025 at UMK Torun Poland. Lectures with hands-on sessions. Registration until 14 March 2025 at molex.umk.pl Funding is available for 10 PhD students from outside Poland. Apply soon. Email: [email protected]

Analysis of nonadiabatic molecular dynamics is challenging due to its high dimensionality and complexity. We address this by introducing ULaMDyn, an open-source Python package that automates the unsupervised analysis of large dynamics datasets. #compchem doi.org/10.1039/D4DD00…

We’re introducing Legion, a powerful tool for Multiple Spawning simulations with high flexibility! 🔹 Multiple quantum chemistry interfaces 🔹 Diverse methods & couplings 🔹 Full periodic table support 🔹 Built on Newton-X infrastructure #CompChem doi.org/10.1021/acs.jc…

Are you using non-adiabatic dynamics for complex systems? Join us in sunny Spain🌞 for the "Future Directions in Non-Adiabatic Dynamics" workshop (Sept 2-5, 2025) at CECAM-Zaragoza! Register by June 3. Check out the event page: tinyurl.com/2nvnanf2 #NAMD #CECAM

Today we have the opportunity to listen to Prof. Patrick Norman from KTH Sweden about his VeloxChem software at the institute of physics UMK Torun. Inspiring philosophy on modern computational chemistry software development for HPC.

Last week, we had the pleasure of hosting Prof. Curchod Basile Curchod in Torun at Chemistry UMK Torun. Two intense days of inspiring discussions on science, strategy, administration and beyond. Exciting possibilities are brewing - fingers crossed #AcademicCollaboration

🚨 PhD UMK Torun 🇵🇱 Poland! Fully funded PhD positions are available to develop ML-assisted nonadiabatic dynamics for photochemistry simulation !!! Supervisors: Dr. Saikat Mukherjee & Dr. Anna Kaczmarek-Kędziera Contact: [email protected] #compchem

🚀 Kickstarting MolEx2025 – the Molecular Excited States Workshop molex.umk.pl/pages/home/ at the Faculty of Chemistry, UMK Torun! Thrilled to host a global audience with a fantastic 60:40 male-to-female participation ratio. Let the science spark and diversity shine!

4th day of Molex2025 starts with Prof. Artur Nenov, University of Bologna - pedagogical class on QM/MM hybrid approaches for photodynamic simulation of solvated systems. Stay tuned for hands-on tutorial sessions to do the simulations. Thanks to Artur's team with us at UMK Torun

Thank you, NSF! Congrats to Emma Bouchard a CMU Chemistry graduate student in my lab for receiving NSF GRFP! This fellowship will support Emma’s work on AI-driven computation and automated robotic experiment in molecular discovery! Cc: CMU Mellon College of Science Carnegie Mellon University #nsffunded

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics | The Journal of Physical Chemistry A #CompChem pubs.acs.org/doi/10.1021/ac…