TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

Electronic structure methods for molecular systems rely heavily on using basis sets
composed of Gaussian functions for representing the molecular orbitals. A number of …

Catalysts based on platinum group metals have been a major focus of the chemical industry
for decades. We show that plasmonic photocatalysis can transform a thermally unreactive …

Recent research in medicinal chemistry has suggested that there is a correlation between
an increase in the fraction of sp 3 carbons—those bonded to four other atoms—in drug …

The complex electronic structure and unusual potential energy curve of the chromium dimer
have fascinated scientists for decades, with agreement between theory and experiment so …

A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …

Modern quantum chemistry can make quantitative predictions on an immense array of
chemical systems. However, the interpretation of those predictions is often complicated by …

The adsorption and desorption of U (VI) on graphene oxides (GOs), carboxylated GOs
(HOOC-GOs), and reduced GOs (rGOs) were investigated by batch experiments, EXAFS …

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional
Theory (MC-PDFT), which combines multiconfigurational wave functions with a …

The extraction of U (VI) from nuclear wastewater is of great importance for environmental
protection. In this work, we try to remove uranium ions from uranium-containing wastewater …