MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows.

Chemical bonding group from Xiamen University has developed a hybrid density functional valence bond (VB) method with multistate treatment, namely λ-DFVB(MS).

Recently, Sason Shaik from Hebrew University and coworkers applied the valence bond theory to the study of nine hydrogen bond systems.

Molecular Raman spectra can now be calculated online with MLatom on the XACS cloud computing platform* using a simple input file.

最近，苏培峰课题组将QM/MM方法与GKS-EDA相结合，提出了GKS-EDA(QM/MM)，用于大分子体系的相互作用，工作发表在J. Phys. Chem. A。