"Since energy derivative calculations are used for not only molecular geometry optimizations but also various calculations for molecular properties, the application of our method is expected to play a ...

Quantum chemistry uses quantum mechanics for the first-principle exploration of chemical systems. In principle, all chemical phenomena can be studied by solving the Schrödinger equation, the ...

Distance geometry is an essential field in computational mathematics and structural biology, providing the theoretical foundation and practical algorithms required to reconstruct the three‐dimensional ...

In the 2,000 years since the Roman Empire employed a naturally occurring form of cement to build a vast system of concrete aqueducts, researchers have analyzed the molecular structure of natural ...

Classically 'semi-permeable' pores are generally considered to mediate osmotic flow at a rate dependent upon the hydraulic conductance of the pore and the difference in water potential. The shape or ...