Yousung Jung

TL;DR: Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.

TL;DR: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided in this paper, covering approximately the last seven years, including developments in density functional theory and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces.

TL;DR: In this paper, single Ru sites supported on N-doped porous carbon greatly promoted electroreduction of aqueous N2 selectively to NH3, affording an NH3 formation rate of 3.665 m g N H 3 h − 1 m g Ru − 1 at −0.21 V versus the reversible hydrogen electrode.

TL;DR: The results of periodic density functional theory (DFT) calculations about the ORR at the edge of a graphene nanoribbon are reported, finding that the outermost graphitic nitrogen site in particular gives the most desirable characteristics for improved ORR activity, and hence the active site.

TL;DR: In this article, a molecular origin of the striking rate increase observed in a reaction on water is studied theoretically, and a method is given for comparing the rate constants of different rate processes, homogeneous, neat and on-water, all of which have different units, by introducing models that reduce them to the same units.