It is not a coincidence that both chirality and noncovalent interactions are ubiquitous in
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …

The design and development of functional materials with real-life applications are highly
demanding. Understanding and controlling inter-and intra-molecular interactions provide …

The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …

Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

Quantum-mechanical methods are used for understanding molecular interactions
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …

Computational prediction of enzyme mechanism and protein function requires accurate
physics-based models and suitable sampling. We discuss recent advances in large-scale …

In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …

Noncovalent interactions (NCIs) play a major role in essentially all fields of chemical
research. Energy decomposition analysis (EDA) schemes provide in‐depth insights into …

The accurate and systematically improvable frozen natural orbital (FNO) and natural
auxiliary function (NAF) cost-reducing approaches are combined with our recent coupled …

In this work, we report the benchmark binding energies of the seven complexes within the L7
data set, six host–guest complexes from the S12L data set, a C60 dimer, the DNA–ellipticine …