AIQM2 is out! #AI #compchem #ML XACS Video: youtu.be/uvZjJanpIaE?si…

In our work published in Advanced Science, we show that the ensembles of the existing functionals are by construction more accurate than any individual functional. #compchem #DFT #electronic #structure youtu.be/5ZEciYoZ8PU

We published a #review to explore the current landscape of #molecular quantum chemical #data sets and #databases. It covers key information on more than 40 datasets including the level of theory, size and diversity, methodologies, and availability. youtu.be/ibntHvkDBx4

MLatom now offers an easy way to do so: you can leverage the power of the ANI potentials pre-trained on big #data. Check out the video.👇#compchem #machinelearning youtu.be/sVPEPoJlFAs

XMVB 4.0 is released! Reveal the exciting features at xacs.xmu.edu.cn/articles/News/…

Recently, we published a paper in JCTC. New VB methods (VBSCF(RI), VBSCF(COSX), BOVB(RI)) built on low-rank algorithms achieve 30× speedup, scaling VB to hundreds of atoms. Now implemented in XMVB 4.0. #XMVB #CompChem #QuantumComputing DOI: 10.1021/acs.jctc.4c01787

Recently, we developed an efficient algorithm for VBSCF energy gradients. By combining XMVB with SHARC, we successfully performed the first ab initio classical VB-based molecular dynamics simulations! #XMVB #Molecular_dynamics #CompChem DOI: 10.1021/acs.jpca.4c08431

Recently, we developed a DFT-in-xTB embedded energy decomposition analysis method for analyzing intermole-cular interactions in large systems. It has been published in J. Chem. Phys. 162, 124103 (2025).#XEDA #CompChem #QuantumComputing DOI:10.1063/5.0258177