Theoretical IR (infrared) spectroscopy is a powerful tool for assisting chemical structure identification. However, approaches based on quantum chemical calculations suffer from either high computational cost (e.g., density functional theory, DFT) or insufficient accuracy (semi-empirical methods). Hence, we introduce a new …
ML-enhanced Fast and Interpretable Simulation of IR Spectra Read more »
MLatom@XACS makes AI-enhanced computational chemistry more accessible and supports both ground- and excited-state simulations with quantum mechanical methods, machine learning, and their combinations. We are happy to announce that we will release the new upgraded version of MLatom 3.3.0 that …
Surface hopping dynamics with MLatom is coming: Join online broadcast! Read more »
Our editorial on the Special Topic “Modern semiempirical methods” was published in JCP. We overview contributions and overview the trends in the development and applications of semiempirical quantum mechanical methods. The contributions include improvements in the formalism of the method …
Editorial on the Special Topic “Modern semiempirical methods” published in JCP Read more »
Alkyne-embedding [11]cycloparaphenylene ([11]CPPs) was functionalized with electron-donating, -neutral, and -withdrawing aryl substituents to yield a series of nanolassos via click chemistry. We used our state-of-the-art, artificial intelligence-enhanced quantum mechanical method 1 (AIQM1) to thoroughly analyze the electronic and photophysical properties of these …
Large Cycloparaphenylene Nanolassos Characterized with AIQM1 Read more »
We have developed artificial intelligence-enhanced quantum mechanical method 1 (AIQM1), which can be used out of the box for very fast quantum chemical calculations with the accuracy of the gold-standard coupled-cluster method. Read more »
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.
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.
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.
OMx methods have once again been shown to give as accurate results as DFT methods, but substantially faster. The OM2 method has outperformed other semi-empirical methods and has essentially the same accuracy as BLYP for the distribution coefficient part of …
OMx Methods Score Well in Set from SAMPL5 Challenge Read more »
Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.