TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Machine learning quantum reaction rate constants
The ab initio calculation of exact quantum reaction rate constants comes at a high cost due
to the required dynamics of reactants on multidimensional potential energy surfaces. In turn …
to the required dynamics of reactants on multidimensional potential energy surfaces. In turn …
Two-dimensional covalent triazine framework as a promising anode material for Li-ion batteries
Presently, great attention is focused on the search for promising anode materials due to the
rapid development of electronic products. In this study, by means of density functional …
rapid development of electronic products. In this study, by means of density functional …
Two-dimensional carbon nitride (C3N) nanosheets as promising materials for H2S and NH3 elimination: A computational approach
Motivated by the increased emission of pollutant in the atmosphere, we explore the promise
of pristine and defect carbon nitride (C 3 N) monolayers for H 2 S and NH 3 capture by …
of pristine and defect carbon nitride (C 3 N) monolayers for H 2 S and NH 3 capture by …
Semiclassical transition state theory for chemical reactions: theory, development and applications
T Burd - 2020 - ora.ox.ac.uk
Semiclassical Transition State Theory (SCTST) is an efficient rate theory, which aims to
calculate the rate constants of chemical reactions, including quantum tunnelling effects …
calculate the rate constants of chemical reactions, including quantum tunnelling effects …