Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …

Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …

We show, by single-crystal diffraction studies in laser-heated diamond-anvil cells, that
Ca2CO4 orthocarbonate, which contains CO44− tetrahedra, can be formed already at~ 20 …

The properties of molecules and materials containing light nuclei are affected by their
quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires …

Cu-based catalysts attaining high catalytic activity and selectivity towards C 2+ product
remains a major obstacle, which has garnered significant attention.* CO plays a key role as …

To study large molecular systems beyond the system size that the current state-of-the-art ab
initio electronic structure methods could handle, fragment-based quantum mechanical (QM) …

The field of liquid‐phase and solid‐state high‐pressure chemistry has exploded since the
advent of the diamond anvil cell, an experimental technique that allows the application of …

Advancing a portfolio of technologies that range from the storage of excess renewable
natural gas for distributed use to the capture and storage of CO2 in geological formation are …

High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this
work, basic computational concepts for high-pressure phase transition studies in molecular …

Full-quantum mechanics (QM) calculations are extraordinarily precise but difficult to apply to
large systems, such as biomolecules. Motivated by the massive demand for efficient …