I have presented on March 20, 2024, the ongoing journey towards making excited-state simulations more accessible …
VISTA: Towards more accessible excited-state simulations with AI Read more →
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 →
We are happy to announce that MLatom 3.2.0 is released on 19.03.2024. See the full release …
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 →
The new MLatom 3 release comes with the versatile Python API. We are happy to announce the release …
We are happy to announce that on the occasion of its ten-year anniversary, we have released …
MLatom 3: 10-year anniversary edition is released! Read more →
We have introduced a concept of 4D-spacetime atomistic AI models that learn how the molecule changes …
We improved (p)KREG models for an accurate representation of molecular potential energy surfaces (PESs) by including …
(p)KREG Models for Accurate Molecular Potential Energy Surfaces Read more →
Alkyne-embedding [11]cycloparaphenylene ([11]CPPs) was functionalized with electron-donating, -neutral, and -withdrawing aryl substituents to yield a series of nanolassos …
Large Cycloparaphenylene Nanolassos Characterized with AIQM1 Read more →