Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

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 …

Newton-X is an open-source computational platform to perform nonadiabatic molecular
dynamics based on surface hop** and spectrum simulations using the nuclear ensemble …

Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

Machine learning (ML) is increasingly becoming a common tool in computational chemistry.
At the same time, the rapid development of ML methods requires a flexible software …

The N ewton‐X program is a general‐purpose program package for excited‐state molecular
dynamics, including nonadiabatic methods. Its modular design allows N ewton‐X to be …

The standard picture of photovoltaic conversion in all-organic bulk heterojunction solar cells
predicts that the initial excitation dissociates at the donor/acceptor interface after …

We present an open-source MLatom@ XACS software ecosystem for on-the-fly surface
hop** nonadiabatic dynamics based on the Landau–Zener–Belyaev–Lebedev algorithm …

Carbon dots (CDs), including graphene quantum dots, carbon nanodots, carbon quantum
dots, and carbonized polymer dots, belong to extensively studied nanomaterials with a very …