Initial commit

.gitignore

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+# ============================================================
+# LaTeX auxiliary files
+# ============================================================
+*.aux
+*.log
+*.out
+*.toc
+*.lof
+*.lot
+*.bbl
+*.blg
+*.bcf
+*.run.xml
+*.fdb_latexmk
+*.fls
+*.synctex.gz
+*.synctex.gz(busy)
+*.xdv
+*.dvi
+*.ps
+
+# Index / glossary
+*.idx
+*.ind
+*.ilg
+*.glo
+*.gls
+*.glg
+*.ist
+*.acn
+*.acr
+*.alg
+
+# Beamer / misc LaTeX
+*.nav
+*.snm
+*.vrb
+
+# ============================================================
+# Generated PDFs
+# Do not ignore all *.pdf because figure PDFs should be tracked.
+# ============================================================
+# main.pdf
+# toc.pdf
+# support/support.pdf
+# coverletter/coverletter.pdf
+
+# ============================================================
+# Generated bibliography files
+# Keep reference.bib tracked.
+# ============================================================
+acs-main.bib
+acs-support.bib
+
+# ============================================================
+# Temporary / backup files
+# ============================================================
+*.tmp
+*.bak
+*~
+#*#
+.#*
+*.swp
+*.swo
+
+# latexindent
+indent.log
+
+# macOS
+.DS_Store
+
+# Editor settings
+.vscode/
+.idea/
+

00-abstract.tex

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+%#!latexmk main.tex
+% 250-300 words
+\begin{abstract}
+
+Here we pay tribute to the great accomplishments of Mr.~Fukuda.
+
+\end{abstract}
+

01-introduction.tex

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+%#!Latexmk Main.tex
+\section{Introduction}
+
+Fukuda, who completed the program in the 2025 academic year, made
+significant contributions to advancing the
+research\cite{fukuda2025interface}.
+

02-experiments.tex

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+%#!latexmk main.tex
+\section{Methodology}
+\subsection{Experimental}
+\subsubsection{Sample Preparation}
+
+hogehoge
+
+\subsubsection{Solid-State NMR}
+
+hogehoge
+
+\subsection{Computational}
+
+hogehoge
+
+\subsubsection{Development of MLP}
+
+Table~\ref{tab:sosei}を説明する段落文章。
+\begin{table}[H]
+\caption{TABLE caption}\label{tab:sosei}
+ \begin{tabular}
+  {wc{1.5cm}wc{3.6cm}|wc{3.6cm}|wc{3.6cm}|wc{1.5cm}}
+\hline
+ Label & Composition & $D$ & $T$ & $N$ \\
+\hline
+  30Zn & 30ZnO-70\ce{P2O5} & 0.97, 1.00, 1.03 & 300, 1000, 3000 & 18000\\
+  40Zn & 40ZnO-60\ce{P2O5} & 0.97, 1.00, 1.03 & 300, 1000, 3000 & 18000\\
+  50Zn & 50ZnO-50\ce{P2O5} & 0.97, 1.00, 1.03 & 300, 1000, 3000 & 18000\\
+  60Zn & 60ZnO-40\ce{P2O5} & 0.97, 1.00, 1.03 & 300, 1000, 3000 & 18000\\
+  70Zn & 70ZnO-30\ce{P2O5} & 0.97, 1.00, 1.03 & 300, 1000, 3000 & 18000\\
+\hline
+ \end{tabular}
+\end{table}
+
+\subsubsection{MLMD Simulation}
+
+hogehoge

03-results.tex

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+%#!latexmk main.tex
+\section{Results and Discussion}
+\input{03a-valid}
+\input{03b-nmr}
+

03a-valid.tex

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+%#!latexmk main.tex
+\subsection{Validation of MLP}
+
+Text for the paragraph describing Fig~\ref{fig:density}.
+
+\begin{figure}[H]
+ \centering \includegraphics[width=1.0\textwidth]{fig01_density.pdf}
+ \caption{CAPTION} \label{fig:density}
+\end{figure}
+
+
+Text for the paragraph describing Fig~\ref{fig:structure-factor}
+
+\begin{figure}[H]
+ \centering \includegraphics[width=1.0\textwidth]{fig02_SQ.pdf}
+ \caption{CAPTION}
+ \label{fig:structure-factor}
+\end{figure}
+

03b-nmr.tex

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+%#!latexmk main.tex
+\subsection{{\nP} MAS NMR}
+

04-conclusion.tex

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+%#!latexmk main.tex
+\section{Conclusions}
+
+In this study, ...

05-acknowledgements.tex

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+%#!latexmk main.tex
+\section*{Acknowledgments}
+
+This study was supported by JSPS KAKENHI (Grant Numbers 23H04096 and
+24K01597). Part of the computational resources were provided by Fugaku
+at the RIKEN Center for Computational Science (Project IDs: hp250103 and
+hp260055) and by Genkai at the Research Institute for Information
+Technology, Kyushu University.
+
+% We acknowledge the ChemRxiv preprint server for providing a platform to
+% share the preprint version of this work ({\ChemRxiv}).
+
+\section*{Supporting Information}
+
+The Supporting Information is available free of charge.
+
+\begin{itemize}
+ \item Model architecture, descriptor settings, and training
+       hyperparameters used to construct the machine-learning potential
+       (Table~{\SIdeepmd}).
+ \item Reference crystalline structures and the linear regression
+       procedure used to calibrate GIPAW-calculated {\nP} chemical shifts
+       against experimental values (Fig.~{\SInmrref}).
+ \item Radial distribution functions used to determine the cutoff
+       distances for defining Zn--O coordination environments and
+       coordination numbers (Fig.~{\SIgrZnO}).
+\end{itemize}
+
+\section*{Data Availability}
+
+The training data generated using VASP, along with the machine learning
+potential (MLP) constructed for use in MLMD simulations, and glass
+structures obtained by MLMD are available from the Zenodo data
+repository (DOI: xxxxxx/zenodo.xxxxxxxx).
+
+
+\section*{Author Information}
+\subsection*{ORCID}
+
+\noindent Takahiro Ohkubo: 0000-0001-8187-1470
+

acs_preamble.tex

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+%#!latexmk main.tex
+\usepackage{graphicx}
+\usepackage{achemso}
+\usepackage[version=4]{mhchem}
+\usepackage{siunitx}
+\usepackage{here}
+\usepackage{multirow}
+% \usepackage[T1]{fontenc}
+
+\setkeys{acs}{usetitle=true} \setkeys{acs}{maxauthors=0}
+
+\title{\TITLE}
+
+\author{Liu Wei}
+\affiliation{Graduate School of Engineering, Chiba University, 1-33
+Yayoi-cho Inage-ku, Chiba 263-8522, Japan}
+
+\author{Takahiro Ohkubo} 
+\affiliation[Chiba University]{Graduate School of Engineering, Chiba
+ University, 1-33 Yayoi-cho Inage-ku, Chiba 263-8522, Japan}
+\email{ohkubo.takahiro@faculty.chiba-u.jp} 
+\phone{+81 (0)43 2903435} 
+
+
+\email{ohkubo.takahiro@faculty.chiba-u.jp} 
+\phone{+81 (0)43 2903435} 
+
+\date{\today}
+\begin{document}

coverletter/coverletter.tex

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+\documentclass[a4paper, 11pt]{letter}
+\usepackage[left=25mm, right=25mm, top=25mm, bottom=25mm]{geometry}
+\usepackage{setspace}
+\usepackage{amsmath}
+\usepackage[version=4]{mhchem}
+\usepackage{siunitx}
+\usepackage{bm}
+
+\pagestyle{empty}
+\begin{document}
+\input{../macro}
+
+% Editor-in-Chief Prof. Dr. Stefanie Dehnen\\
+\JOURNAL\\
+American Chemical Society
+
+\vspace{3em}
+
+Dear Editor,
+
+On behalf of my coauthors, I am pleased to submit our manuscript
+entitled ``{\TITLE}'' for consideration for publication in {\JOURNAL}.
+
+In this work, ...
+
+This manuscript has not been published previously and is not under
+consideration for publication elsewhere. All authors have approved its
+submission to {\JOURNAL}. The authors declare no competing financial
+interest.
+
+Thank you for considering our manuscript.
+
+Sincerely,
+
+\vspace{3em}
+
+Takahiro Ohkubo\\
+Associate Professor\\
+Chiba University\\
+ohkubo.takahiro@faculty.chiba-u.jp
+
+\end{document}
+
+

macro.tex

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+%#!latexmk main.tex
+\newcommand{\nP}{\ce{^{31}P}}
+\newcommand{\Q}[1]{\ensuremath{\text{Q}^#1}}
+\newcommand{\dist}[2]{\ensuremath{d}({\rm #1\text{-}#2})}
+
+\newcommand{\JOURNAL}{JOURNAL NAME}
+\newcommand{\TITLE}{TITLE}
+
+% support関連
+\newcommand{\support}{Supporting Information}
+% Table
+\newcommand{\SIdeepmd}{S1}
+% Figure
+\newcommand{\SInmrref}{S1}
+\newcommand{\SIgrZnO}{S2}
+
+\newcommand{\TO}[1]{{\color{red}{#1}}}
+
+% 査読用
+% \usepackage[dvipdfmx]{color}
+% \definecolor{ForestGreen}{rgb}{0.13,0.55,0.13}
+% \definecolor{DarkPurple}{rgb}{0.35,0.00,0.55}
+% \newcommand{\RA}[2]{{\color{red}\ensuremath{^{\rm [#1]}}#2}}
+% \newcommand{\RB}[2]{{\color{blue}\ensuremath{^{\rm [#1]}}#2}}
+% \newcommand{\RC}[2]{{\color{ForestGreen}\ensuremath{^{\rm [#1]}}#2}}
+% \newcommand{\RD}[2]{{\color{DarkPurple}\ensuremath{^{\rm [#1]}}#2}}
+% \newcommand{\RA}[2]{{\color{black}#2}}
+% \newcommand{\RB}[2]{{\color{black}#2}}
+% \newcommand{\RC}[2]{{\color{black}#2}}
+% \newcommand{\RD}[2]{{\color{black}#2}}
+
+% \newcommand{\CO}[1]{\color{black}\item[#1:]\color{black}}
+% \newcommand{\CA}[1]{\color{red}\item[#1:]}
+% \newcommand{\CB}[1]{\color{blue}\item[#1:]}
+% \newcommand{\CC}[1]{\color{ForestGreen}\item[#1:]}
+% \newcommand{\CD}[1]{\color{DarkPurple}\item[#1:]}

main.tex

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+\documentclass[journal=jpcbfk,dvipdfmx]{achemso}
+\input{macro}
+\input{acs_preamble}
+
+\input{00-abstract}
+\maketitle
+\input{01-introduction}
+\input{02-experiments}
+\input{03-results}
+\input{04-conclusion}
+\input{05-acknowledgements}
+
+\clearpage
+
+\bibliography{reference}
+% Table Of Content
+\clearpage
+
+\section*{TOC Graphic}
+\begin{figure*}
+\centering
+\includegraphics[width=8.25cm]{toc.pdf} 
+\end{figure*}
+
+\end{document}

memo.org

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+* Title
+1. Local Zn--O Coordination as a Descriptor of {\nP} NMR Chemical Shifts in Zinc Phosphate Glasses
+2. Coordination-Dependent {\nP} NMR Chemical Shifts in ZnO--\ce{P2O5} Glasses Revealed by Machine-Learning Molecular Dynamics and GIPAW Calculations
+
+* abstract
+
+* Authors
+- Liu Wei <25wd2404@student.gs.chiba-u.jp>
+- Takahiro Ohkubo <ohkubo.takahiro@faculty.chiba-u.jp>
+
+* keywords
+- Zinc phosphate glass
+- Solid-state NMR
+- 31P Chemical shift
+- Machine-learning molecular dynamics
+- GIPAW calculations
+- glass structure
+- Zn coordination environment
+
+* Reviewrs
+- 増野
+- Jincheng Du <Jincheng.Du@unt.edu>
+- Hirokazu Masai <hirokazu.masai@aist.go.jp>
+- Sabyasachi Sen <sbsen@ucdavis.edu>
+- Takebe Hiromichi <takebe.hiromichi.mk@ehime-u.ac.jp>
+- Richard Brow <brow@mst.edu)
+
+* Funder
+- Japan Society for the Promotion of Science (JSPS) JSPS KAKENHI
+  + 24K01597
+  + 23H04096
+- HPCI
+  + hp250103
+  + hp260055
+

reference.bib

@@ -0,0 +1,10 @@
+@article{fukuda2025interface,
+  title={Interface Effects on Crystal Growth and Li Ion Dynamics in Sulfide Glass-Ceramics},
+  author={Fukuda, Kazuki and Utsuno, Futoshi and Matsuo, Aoto and Ohkubo, Takahiro},
+  journal={J. Phys. Chem. C},
+  volume={129},
+  number={13},
+  pages={6454--6465},
+  year={2025},
+  publisher={ACS Publications}
+}

support/01-mlmd.tex

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+%#!latexmk support.tex
+\clearpage
+\section{MLMD}
+

support/02-structure.tex

@@ -0,0 +1,4 @@
+%#!latexmk support.tex
+\clearpage
+\section{Zn-O radial distribution functions}
+

support/03-gipaw.tex

@@ -0,0 +1,4 @@
+%#!latexmk support.tex
+\clearpage
+\section{GIPAW Calculation}
+

support/support.tex

@@ -0,0 +1,18 @@
+%#!latexmk support.tex
+\documentclass[journal=jpcbfk,dvipdfmx,manuscript=suppinfo]{achemso}
+\input{../macro}
+\input{../acs_preamble}
+
+\maketitle
+\input{01-mlmd}
+\input{02-structure}
+\input{03-gipaw}
+% \input{03-discuss}
+
+% \input{04-model}
+
+% \clearpage
+% \bibliography{../reference}
+\end{document}
+
+