Carbon dioxide (CO 2) capture technology that could coordinate the contradiction between
the CO 2 emissions and industrial development and alleviate the climate crisis has been …

With the development of science and technology, photocatalytic technology is of great
interest. Nanosized photocatalysts are easy to agglomerate in an aqueous solution, which is …

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

Covalent organic frameworks (COFs) are a category of promising materials in the field of
solar-driven hydrogen (H2) evolution, but their applications are limited by the speedy …

Coupled-cluster theories can be used to compute ab initio electronic correlation energies of
real materials with systematically improvable accuracy. However, the widely used 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 …

The many-body dispersion (MBD) framework is a successful approach for modeling the long-
range electronic correlation energy and optical response of systems with thousands of …

We study within the framework of the Lifshitz theory the long-range Casimir force for in-plane
isotropic and anisotropic free-standing transdimensional material slabs. In the former case …

Metabolites, depicting physiological and pathophysiological state, underpin diverse disease-
associated phenomena. Metabolite detection offers insights for identifying disease …

The quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach
that has been widely used to model electronic and optical response properties of atoms and …