\documentclass[11pt,letterpaper,oneside]{article}

%% XeLaTeX / LuaLaTeX template
%%
%% so see the font files loaded into the document by xelatex, run
%%
%% xelatex -output-driver="xdvipdfmx -vv" article-xelatex-template.tex
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%% Preamble: load packages and set options
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% AMS Math needs to be loaded before font packages:
\usepackage{amsmath}

% ----------------
% font selections:
% ----------------

\usepackage[quiet]{fontspec}

% Select the text fonts that come with STIX Two. The way it is done
% below is by selecting the font files by name. The files are
% STIXTwoText-Regular.otf
% STIXTwoText-Italic.otf
% STIXTwoText-Bold.otf
% STIXTwoText-BoldItalic.otf
%
% see also https://tug.org/TUGboat/tb39-2/tb122robertson-fontspec.pdf
% and
% https://tex.stackexchange.com/questions/503826/fontspec-help-combining-fonts/503836#503836
%
\setmainfont{STIXTwoText}[
Extension = {.otf},
UprightFont = {*-Regular}, 
ItalicFont = {*-Italic},
BoldFont = {*-Bold}, 
BoldItalicFont = {*-BoldItalic}]

% TeX Gyre Heros for sans. You can either select the fonts by using
% \setsansfont{TeX Gyre Heros}[<options>] , as above, specify the
% file names, as done below. The files are
% texgyreheros-regular.otf
% texgyreheros-bold.otf
% texgyreheros-italic.otf
% texgyreheros-bolditalic.otf  
%
\setsansfont{texgyreheros}[
Extension = {.otf},
UprightFont = {*-regular}, 
ItalicFont = {*-italic},
BoldFont = {*-bold}, 
BoldItalicFont = {*-bolditalic}]



% Load STIX Two package for Math. 
%
\AtBeginDocument{
  \usepackage[notextcomp,lcgreekalpha]{stix2}
  \renewcommand{\Re}{\operatorname{Re}} %% don't use gothic symbols for
  \renewcommand{\Im}{\operatorname{Im}} %% Re and Im 
}


% ----------------------------
% other useful LaTeX packages:
% ----------------------------

% URL formatting and hyperlink embedding:
\usepackage[implicit=false,hidelinks,bookmarks=false]{hyperref}

% Bold math definitions:
\usepackage{bm}

% graphics import support:
\usepackage{graphicx}

% use 'cite' or 'overcite' to handle citations in a smart way:
\usepackage{overcite}

% use setspace commands such as
% \onehalfspacing or \doublespacing or
% \singlespacing in the text to control spacing:
\usepackage{setspace}

% Chemical formulas. Do not use mhchem, it is too slow.
% The two packages are compatible for basic stuff:
\usepackage{chemformula}

% support for color:
\usepackage{color}

% Page layout:
\usepackage[letterpaper,ignoreall,top=2.65cm,bottom=2.7cm,%
left=2.65cm,right=2.65cm,foot=1cm,head=1.5cm]{geometry}

% Smaller section headings. There is also the option 'compact':
\usepackage[small]{titlesec} 

%%% Jochen's braket notation package:
%% \usepackage{jobraket}
\newcommand{\sobraket}[3]{\langle #1 | #2 | #3 \rangle}

% ------------------
% Macro definitions:
% ------------------

\newcommand{\vect}[1]{\bm{\mathit{#1}}} % boldface-italic for vectors
\newcommand{\bold}[1]{\bm{\mathrm{#1}}} % boldface-upright
\newcommand{\mat}[1]{\mathsf{#1}} % upright-sans matrices
\newcommand{\matvec}[1]{\bm{\mat{#1}}} % upright-bold-sans
\newcommand{\vecop}[1]{\ensuremath{\hat{\vect{#1}}}} %% vector operators
\newcommand{\scop}[1]{\ensuremath{\hat{#1}}} %% scalar operators
\newcommand{\matop}[1]{\ensuremath{\hat{\mat{#1}}}} %% matrix operators

% shortcuts used in the text
\newcommand{\D}{\ensuremath{\partial }} %% partial derivative
\newcommand{\e}{\ensuremath{\varepsilon}} %% orbital energies
\NewCommandCopy\accentH\H % save original definition of \H (" accent)
\renewcommand{\H}{\scop{H}} %% Hamiltonian
\newcommand{\h}{\scop{h}} %% one  electron Hamilton operator
\newcommand{\p}{\vecop{p}} %% momentum operator
\newcommand{\tr}{\operatorname{tr}} %% trace of a matrix
\newcommand{\del}{\vect{\nabla}} % vector Nabla
\newcommand{\lapl}{\nabla^2} % Laplacian operator

% for highlighting suggested edits and comments
\newcommand{\edit}[1]{\textbf{\textcolor{red}{*** #1 ***}}}


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%% Beginning of Document
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\begin{document}

%%% TITLE PAGE %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\title{Title goes here}
%
\author{Your Name$^{a}$, Jochen Autschbach$^{a,*}$\\[1ex]
  $^{a}$Department of Chemistry    \\
  University at Buffalo          \\
  State University of New York \\
  Buffalo, NY 14260-3000, USA\\
 email: jochena@buffalo.edu}
\date{\today}

\maketitle

%% Abstract %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\begin{abstract}
Text of abstract goes here
\end{abstract}

%% END TITLE PAGE %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\onehalfspacing

\section{Introduction}
\label{sec:intro}

Let's do some font tests:\\[1ex]
Ligatures: fi, fl, ff, ffi, ffl, fff \\
Roman vs.\ \textsf{Sans Serif}\\
\textsc{Small Caps \textit{Italic}}\\
\textbf{\textsc{Bold Small Caps \textit{Italic}}}\\
\textsf{\textsc{Small Caps Sans \textit{Italic}}}\\
\textsf{\textbf{\textsc{Small Caps Sans Bold \textit{Italic}}}}

\noindent \hphantom{Math }Numbers: 1234567890\\
Math Numbers: $1234567890$ (should be same font as on prev.\ line, or very similar)

\noindent \hphantom{Math }Text: abcdefghjxyzABCDEFGHJXYZ\\
Math Text: $\text{abcdefghjxyzABCDEFGHJXYZ}$ (should be same font as
on prev.\ line)\\
Math Text: $\mathrm{abcdefghjxyzABCDEFGHJXYZ}$ (with \verb1\mathrm{}1
we don't get kerning)

\noindent Math italic should match text italic exactly or
very closely, but different spacing:\\
\hphantom{Math }Italic: \textit{abcdefghjxyzABCDEFGHJXYZ}\\
Math Italic: $abcdefghjxyzABCDEFGHJXYZ$\\
subscript text: {\scriptsize \textit{abcdefghxyzABCDEFGHXYZ}}
Math subscript: $_{abcdefghxyzABCDEFGHXYZ}$

Some nonsense Math to test formatting \& fonts. Do \emph{not} use the command \verb1\bm{}1 in Math directly, it'll
mess up the fonts. Format Math using the macros for
vectors, matrices, and such, defined in the preamble. The following
examples should work without giving
font errors (you may get some font warnings, which appear to come from
using \verb1\bm{}1):
%
\[ \alpha\beta \vect{\gamma} \bold{\gamma\theta}\theta\Psi\psi = \frac{\D \mu_{x} xy}{\D \varphi} =
  \frac{\D f(x)}{\D x} = \bold{b}\vect{b}\del \nabla b \sobraket{f}{\H}{\D f^\mu} \to
  \sum_{i=1}^\infty x^i \mat{\sigma}
  \matvec{\sigma}\mat{M}\matvec{M}\vecop{p}\]

\[ \int_0^\infty \zeta (\vect{r}) \, dV = \frac{15\pi}{2} \]

\[ \pi^*_\parallel ~~~;~~~\pi^*_\perp \]

\[ AVWab,~~~ \dfrac{2\pi ft}{k} = \Re[\gamma] \]

\noindent Some accents and umlaute: \r{a} {\o} {\"a} {\"o}

\noindent A chemical formula: \ch{H3O+}


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\section{Theoretical and Computational Details}
\label{sec:theory}

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\section{Results and Discussion} 
\label{sec:results}

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\section{Summary and Conclusions} 
\label{sec:conclusions}

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\section*{Acknowledgments}

We acknowledge the Center for Computational Research
(CCR) at the University at Buffalo for providing computational
resources.  
This work has received support from grant
\edit{Insert Grant Number and Funding Agency}

\section*{Supporting Information Available}

\edit{State what SI is available.}
This material is available free of charge via the
Internet at http://pubs.acs.org. \edit{adjust as needed}

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%% restore original definition of \H (" accent) before references are typeset
%\let\H\undefined
%\NewCommandCopy\H\accentH
% \bibliographystyle{myachemso}
% \bibliography{myjournals,autschbach,dft,excitations,cdrefs,basis,response,misc}

%\newpage 
%\section*{Table of Contents Graphics}
%\includegraphics[width=7cm]{figures/toc}

\end{document}

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