Water is the most important solvent in nature,and its interaction with ionic species governs various chemical and biological phenomena.A detailed understanding
We propose an efficient way of evaluation of exchange integrals [1] and their derivatives [2],based on the non-local exchange kernel into a sum of separable ter
We dcVelopcd a ncw algorithm for Hartrec-Fock and Kohn-Sham density-functional theory(DFT)based on direct optimization of the energy as a functional of the one-
Previously,we proposed a closed-shell CC approach including spin-orbit coupling effects(SOC-CC).SOC is only considered in CC calculations and is neglected in se
The random phase approximation(RPA) in a density functional context [1] is a promising method for computing ground-state correlation energies of small-gap syste
The primary issue in molecular electronics is measuring and understanding how electrons travel through a single molecule strung between two electrodes.
The recent discoveries of the D2d B40 /0 and C3/C2 B39 borospherenes(all-boron fullerenes) open the door to a new class of boron-based nanostructures[1,2].
Ginseng,the root of Panax ginseng Meyer is one of the best known traditional herbal medicines in East Asia.The pharmacological activities of P.ginseng have been