MLatom@XACS makes AI-enhanced computational chemistry more accessible and supports both ground- and excited-state simulations with quantum …
Surface hopping dynamics with MLatom is coming: Join online broadcast! Read more →
My review ‘AI in computational chemistry through the lens of a decade-long journey’ was published open …
AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra. We …
The capabilities of MLatom 3 are described in the paper published in the J. Chem. Theory …
MLatom 3 for AI-enhanced computational chemistry: JCTC paper and online tutorial Read more →
Our editorial on the Special Topic “Modern semiempirical methods” was published in JCP. We overview contributions …
Editorial on the Special Topic “Modern semiempirical methods” published in JCP Read more →
Molecular dynamics simulations are widely used to study molecules and materials and lots of effort is …
Energy-conserving molecular dynamics is not energy conserving! Read more →
We have introduced a concept of 4D-spacetime atomistic AI models that learn how the molecule changes …
Surging efforts and fast progress in AI methods for photochemistry and photophysics make it difficult to …
Chapter “Machine Learning Methods in Photochemistry and Photophysics” Read more →
In a recent article published in Frontiers in Physics, we introduce QD3SET-1, a database consisting of …
QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets Read more →
We have got many interesting submissions to the Special Issue ‘Artificial Intelligence in Computational Chemistry’ and …