Skip to content

Commit

Permalink
Fixing reference placement and adding reference
Browse files Browse the repository at this point in the history
  • Loading branch information
ifilot committed Sep 16, 2023
1 parent 57c7c9a commit c955ff9
Show file tree
Hide file tree
Showing 2 changed files with 21 additions and 10 deletions.
13 changes: 12 additions & 1 deletion paper/paper.bib
Original file line number Diff line number Diff line change
Expand Up @@ -55,6 +55,17 @@ @article{sterk:2022
doi = {10.1021/jacsau.2c00430}
}

@article{vanetten:2023,
author = {van Etten, Michel P. C. and De Laat, M.E. and Hensen, Emiel J. M. and Filot, Ivo A. W.},
title = {Unraveling the Role of Metal–Support Interactions on the Structure Sensitivity of Fischer–Tropsch Synthesis},
journal = {J. Phys. Chem. C},
volume = {127},
number = {31},
pages = {15148-15156},
year = {2023},
doi = {10.1021/acs.jpcc.3c02240},
}

@article{reinhart:2017,
author = {Reinhart, Wesley F. and Long, Andrew W. and Howard, Michael P. and Ferguson, Andrew L. and Panagiotopoulos, Athanassios Z.},
title = {Machine learning for autonomous crystal structure identification},
Expand Down Expand Up @@ -160,4 +171,4 @@ @misc{cuda
title={CUDA, release: 10.2.89},
year={2020},
url={https://developer.nvidia.com/cuda-toolkit},
}
}
18 changes: 9 additions & 9 deletions paper/paper.md
Original file line number Diff line number Diff line change
Expand Up @@ -51,7 +51,7 @@ an environment that can selectively adsorb reactant molecules, weaken chemical
bonds, and promote reaction pathways. Understanding and optimizing the active
site is crucial for designing efficient catalysts and improving catalytic
processes in diverse applications such as industrial chemical production and
environmental remediation.[@vansanten:2017]
environmental remediation. [@vansanten:2017]

Understanding of the catalytic activity of nanoparticles is complex due to the
large array of potentially important active site configurations present. To
Expand All @@ -62,11 +62,11 @@ enumerate the different atomic structures present at the local scale.
quantitative descriptors. The CNA method aids in understanding structural
properties, material behavior, and designing materials for specific
applications. It plays a crucial role in unraveling atomic structures and
bonding patterns, enabling tailored material development.[@faken:1994; @stukowski:2012]
bonding patterns, enabling tailored material development. [@faken:1994; @stukowski:2012]

There exist a variety of programs and tools that support the CNA
procedure. Perhaps the most well-known are Ovito[@Ovito] and Pyscal
[@Pyscal]. Ovito implements a rich set of various CNA flavours, including
procedure. Perhaps the most well-known are Ovito [@Ovito] and Pyscal
. [@Pyscal] Ovito implements a rich set of various CNA flavours, including
conventional CNA, adaptive CNA, interval CNA and bond-based CNA. Pyscal is an
extensive python module for structural analysis of atomic environment using an
efficient C++-based back-end. Both tools offer excellent documentation and are
Expand All @@ -83,15 +83,15 @@ convenient and clear labels to the CNA fingerprints. When a given fingerprint
is not recognized by the program, a similarity analysis can be performed to
quantitatively assess how similar or different the local atomic environment
is with respect to the other atoms in the systems. `Bramble` has already been
used in a number of scientific publications
[@vanetten:2021; @sterk:2022]. `Bramble` uses a minimal set of dependencies,
i.e. Boost[@BoostLibrary], `TCLAP`[@TclapLibrary], and Eigen3
used in a number of scientific publications.
[@vanetten:2021; @sterk:2022; @vanetten:2023] `Bramble` uses a minimal set of dependencies,
i.e. Boost [@BoostLibrary], `TCLAP` [@TclapLibrary], and Eigen3
[@eigenweb], which are all readily available on modern Linux based operating
systems. Optionally, `Bramble` can make use of GPU acceleration via a
CUDA-based[@cuda] acceleration module.
CUDA-based [@cuda] acceleration module.

Internally, `Bramble` uses an adaptive CNA flavor largely based on the work of
Reinhart and coworkers.[@reinhart:2017] The nearest neighbors used for
Reinhart and coworkers. [@reinhart:2017] The nearest neighbors used for
determining the local atomic environment are based on a cut-off distance $r_
{\text{cut}}$ as given by an weighted average distance of the distance to the
six nearest neighbors
Expand Down

0 comments on commit c955ff9

Please sign in to comment.