Hydrolysis is a common transformation reaction that can affect the environmental fate of
many organic compounds. In this study, three proposed mechanisms of alkaline hydrolysis …

A procedure for defining virtual spaces, and the periodic one-electron and two-electron
integrals, for plane-wave second quantized Hamiltonians has been developed, and it was …

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron
orbitals is optimized and independent of the basis set used, there are no problems with …

Over the last few decades, significant progress has been made in the development and use
of electronic structure and other molecular simulation methods. As these methods become …

The transformative impact of modern computational paradigms and technologies, such as
high-performance computing (HPC), quantum computing, and cloud computing, has opened …

Density functional theory (DFT) is used to calculate the current density in tunneling
magnetoresistance (TMR) structure. DFT is an effective technique to study surfaces and …