Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …

Chemical reactions are ubiquitous in the universe, they are at the core of life, and they are
essential for industrial processes. The drive for a deep understanding of how something …

Quantum chemical molecular modeling has become a standard tool in organometallic
chemistry. In particular, density functional theory calculations are now indispensable for …

The electronic nature of the interaction of NHCs with metal centres is of interest when
exploring their properties, how these properties influence those of metal complexes, and …

Density functional theory (DFT) calculations and molecular dynamic (MD) simulations were
accomplished to comprehend the nature of the interactions between 5-fluorouracil (FU)/6 …

Single-atom catalysts (SACs) have aroused significant interest in heterogeneous catalysis in
recent years because of their high catalytic selectivity and tunable activity in various …

The accuracy of relative spin-state energetics predicted by selected quantum chemistry
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …

Actinide diatomic molecules are ideal models to study elusive actinide multiple bonds, but
most of these diatomic molecules have so far only been studied in solid inert gas matrices …

We derive a low-scaling G 0 W 0 algorithm for molecules using pair atomic density fitting
(PADF) and an imaginary time representation of the Green's function and describe its …

The availability of carbon dots (CDots) with bright red photoluminescence (PL) would
significantly broaden the range of their biological and optoelectronic applications. We …