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The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...
The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...
Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...
Carbohydrates are the most abundant organic material on Earth and the structural "material of choice" in many living systems. Nevertheless, design and engineering of synthetic carbohydrate materials presently lag behind that for protein and nucleic acids. ...
A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...
Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...
Explainable AI (XAI) methods aim to describe the decision process of deep neural networks. Early XAI methods produced visual explanations, whereas more recent techniques generate multimodal explanations that include textual information and visual represent ...
Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...
Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...