Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Modeling solid-liquid interface reactions with next generation extended
  Lagrangian quantum-based molecular dynamics   We demonstrate the applicability of extended Lagrangian Born-Oppenheimer
quantum-based molecular dynamics (XL-BOMD) to model electron transfer reactions
occurring on solid-liquid interfaces. Specifically, we consider the reduction
of O$_2$ as catalyzed at the interface of an N-doped graphene sheet and H$_2$O
at fuel cell cathodes. This system is a good testbed for next-generation
computational chemistry methods since the electrochemical functionalities
strongly depend on atomic-scale quantum mechanics. As opposed to prior
iterations of first principles molecular dynamics, XL-BOMD only requires a full
self-consistent-charge relaxation during the initial time step. The electronic
ground state and total energy are stabilized thereafter through nuclear and
electronic equations of motion assisted by an inner-product kernel updated with
low-rank approximations. A species charge analysis reveals that the
kernel-based XL-BOMD simulation can capture an electron transfer between the
PGM-free catalyst and a solvated O$_2$ molecule mediated by H$_2$O, which
results in the molecular dissociation of O$_2$.

6
The categories of this paper are: astro-ph
12
The categories of this paper are: nucl-th
20
The categories of this paper are: acc-phys
31
The categories of this paper are: ao-sci
24
The categories of this paper are: dg-ga
14
The categories of this paper are: math-ph
35
The categories of this paper are: mtrl-th
23
The categories of this paper are: solv-int
2
The categories of this paper are: math
29
The categories of this paper are: funct-an
0
The categories of this paper are: hep-ph
22
The categories of this paper are: chao-dyn
9
The categories of this paper are: nlin
37
The categories of this paper are: supr-con
26
The categories of this paper are: bayes-an
32
The categories of this paper are: atom-ph