Post-doctoral Position Opening in Machine Learning in Quantum Chemistry
A post-doctoral position is open in the group of Dr. Pavlo Dral in College of Chemistry …
Post-doctoral Position Opening in Machine Learning in Quantum Chemistry Read more →
News
Joining Xiamen University
I am happy to announce that I am joining Xiamen University as an Associate Professor.
Walter Thiel
Prof. Walter Thiel passed away unexpectedly on August 23, 2019.
Paper on MLatom
The mathematical and implementation details of the techniques available in MLatom: A Package for Atomistic Simulations …
Next Step: TB-SEMO Methods?
Johannes Margraf and I have published our perspective on what semiempirical molecular orbital (SEMO) methods are …
MLatom 1.0
MLatom 1.0 release of my package for atomistic simulations with machine learning is now available.
ODMx: New Consistent Semiempirical Methods
We have introduced two new NDDO-based semiempirical quantum-chemical methods ODM2 and ODM3, which are more consistent …
How Valid Is the NDDO Approximation?
We comprehensively analyzed the validity of the NDDO (neglect of diatomic differential overlap) approximation, which forms …
Nonadiabatic Dynamics with Deep Learning
We demonstrate that deep learning can be used to perform pure machine learning nonadiabatic excited-state dynamics …
Machine Learning Accelerates Excited-State Dynamics
Machine learning paves the way for massive simulations of nonadiabatic excited-state molecular dynamics.