Wei Li

TL;DR: A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented, which include fragmentation methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory.

TL;DR: The test calculations at the Hartree-Fock and second-order Møller-Plesser perturbation theory levels demonstrate that the GEBF approach could yield satisfactory ground-state energies, the dipole moments, and static polarizabilities for polar and charged molecules such as water clusters and proteins.

TL;DR: By comparing the results of the canonical and CIM-CC calculations for normal alkanes and water clusters, it is shown that the C IM-CCSD, CIM -CCSD(T), and Cim-CR-CC(2,3) approaches accurately reproduce the corresponding canonical CC correlation and relative energies, while offering savings in the computer effort by orders of magnitude.

TL;DR: The strong fluorescence quenching ability towards a wide spectrum of fluorescent dyes of bioinspired polydopamine nanospheres was shown for the first time and compared favorably with that of graphene oxide, the superquencher.

TL;DR: The approach, named as energy-corrected MFCC (EC-MFCC), computationally achieves linear scaling with the molecular size and provides an appealing approach alternative to the traditional additivity rules based on either bond or group contributions for the estimation of thermochemical properties.