Category: News

Prof. Walter Thiel passed away unexpectedly on August 23, 2019. Walter Thiel’s passing comes as a big shock to all of us, to his family, friends, and colleagues all over the world. This is a great loss to the whole

Tagged with:

The mathematical and implementation details of the techniques available in MLatom: A Package for Atomistic Simulations with Machine Learning are reported.

Tagged with: , ,

Johannes Margraf and I have published our perspective on what semiempirical molecular orbital (SEMO) methods are and should be approximating in the article[1] dedicated to the 70th birthday of our PhD supervisor Tim Clark.

Tagged with: , , , ,

MLatom 1.0 release of my package for atomistic simulations with machine learning is now available.

Tagged with: ,

We have introduced two new NDDO-based semiempirical quantum-chemical methods ODM2 and ODM3, which are more consistent and accurate than other existing methods of this type.

Tagged with: , , , , , , ,

We comprehensively analyzed the validity of the NDDO (neglect of diatomic differential overlap) approximation, which forms the basis for most modern semiempirical quantum chemical methods.

Tagged with: , , , ,

We demonstrate that deep learning can be used to perform pure machine learning nonadiabatic excited-state dynamics of molecular systems.

Tagged with: , , ,

Machine learning paves the way for massive simulations of nonadiabatic excited-state molecular dynamics.

Tagged with: , , ,

Structure-based sampling and self-correcting machine learning is used for precise representation of molecular potential energy surfaces and calculating vibrational levels with spectroscopic accuracy (errors less than 1 cm−1 relative to the reference ab initio spectrum) decreasing the number of required

Tagged with: , ,

A series of the substituted two-electron acceptors with a dicyanomethylene-bridged acridophosphine scaffold has been prepared and compared with the nitrogen-containing counterpart using various spectroscopic, electrochemical and theoretical methods.

Tagged with: , , , , , ,
Top