# FF fitting VMD force field toolkit (fftk)
@article{Mayne:2013,
author = {Mayne, C.G. Mayne and Saam, J, and Schulten, K. and Tajkhorshid, E. and Gumbart, J.C.},
journal = {J. Comp. Chem.},
volume = {34},
issue = {32},
pages = {2757-2770},
title = {{Rapid parameterization of small molecules using the force field toolkit}},
doi = {10.1002/jcc.23422},
url = {https://doi.org/10.1002/jcc.23422},
year = {2013}
}

#FF fitting OpenFF
@article{Horton:2022,
author = { Horton, J.T. and Boothroyd, S. and Wagner, J. and Mitchell, J. A. and Gokey, T. and Dotson, D. L. and Kumar, P. and Ramaswamy, B. K., and Mackey M. and Chodera, J. D. and Anwar, J. and Mobley, D. L. and Cole, D. J.},
journal = {J. Chem. Inf. Mod.},
volume = {62},
issue = {22},
pages = {5622-5633},
title = {{Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale}},
doi = {10.1021/acs.jcim.2c01153},
url = {https://pubs.acs.org/doi/10.1021/acs.jcim.2c01153},
year = {2022}
}

# FF fitting MacKerell/Guvench
@article{Guvench:2008,
author = {Guvench, O. and MacKerell, A.D.},
journal = {J. Mol. Model.},
volume = {14},
pages = {667-679},
title = {{Automated conformational energy fitting for force-field development}},
doi = {10.1007/s00894-008-0305-0},
url = {https://doi.org/10.1007/s00894-008-0305-0},
year = {1998}
}

# Trappe FF
@article{Martin:1998,
author = {Martin, Marcus G and Siepmann, J Ilja},
doi = {10.1021/jp972543+},
issn = {15206106},
journal = {J. Phys. Chem. B},
number = {14},
pages = {2569--2577},
title = {{Transferable potentials for phase equilibria. 1. United-atom description of \emph{n}-alkanes}},
url = {https://pubs.acs.org/sharingguidelines},
volume = {102},
year = {1998}
}

# EXP6 part 1
@article{Buckingham:1938,
author = {Buckingham, R.A.},
title = {The classical equation of state of gaseous helium, neon and argon},
journal = {Proceedings of the royal society A},
volume = {168},
issue = {933},
year = {1939},
doi = {10.1098/rspa.1938.0173},
URL = {https://doi.org/10.1098/rspa.1938.0173},
}

# EXP6 part 2
@article{Mason:1954,
author = {Mason, E.A.},
title = {Transport Properties of Gases Obeying a Modified Buckingham (Exp‐Six) Potential },
journal = {The Journal of Chemical Physics},
volume = {22},
issue = {2},
pages = {169-186},
year = {1954},
doi = {10.1063/1.1740026},
URL = {https://doi.org/10.1063/1.1740026},
}

# AMBER part 1
@article{Weiner:1984,
author = {Weiner, Scott J. and Kollman, Peter A. and Case, David A. and Singh, U. Chandra and Ghio, Caterina and Alagona, Guliano and Profeta, Salvatore and Weiner, Paul},
title = {A new force field for molecular mechanical simulation of nucleic acids and proteins},
journal = {Journal of the American Chemical Society},
volume = {106},
number = {3},
pages = {765-784},
year = {1984},
doi = {10.1021/ja00315a051},
URL = {https://doi.org/10.1021/ja00315a051},
}

# AMBER part 2
@article{Weiner:1986,
author = {Weiner, S.J. and Kollman, P.A. and Nguyen D.T. Nguyen and Case, D.A.},
title = {An all atom force field for simulations of proteins and nucleic acids},
journal = {J. Comp. Chem.},
volume = {7},
issue = {2},
pages = {230-252},
year = {1986},
doi = {10.1002/jcc.540070216},
URL = {https://doi.org/10.1002/jcc.540070216},
}

# AMBER GAFF FF
@article{Wang:2004,
author = {Wang, J. and Wolf, R.M. Wolf and J.W. Caldwell, J.W. and Kollman, P.A. and Case, D.A.},
title = {Development and testing of a general amber force field},
journal = {J. Comp. Chem.},
volume = {25},
issue = {9},
pages = {1157-1174},
year = {2004},
doi = {10.1002/jcc.20035},
URL = {https://doi.org/10.1002/jcc.20035},
}

# OPLS FF
@article{Jorgensen:1996,
author = {Jorgensen, W. L. and Maxwell, D. S. and Tirado-Rives, J.},
title = {Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids},
journal = {J. Amer. Chem. Soc.},
year = {1996},
volume = {118(45)},
pages = {11225--11236},
doi = {10.1021/ja9621760}
}

# OPLS4 FF
@article{Chao:2021,
author = {Lu, Chao and Wu, Chuanjie and Ghoreishi, Delaram and Chen, Wei and Wang, Lingle and Damm, Wolfgang and Ross, Gregory A. and Dahlgren, Markus K. and Russell, Ellery and Von Bargen, Christopher D. and Abel, Robert and Friesner, Richard A. and Harder, Edward D.},
title = {OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space},
journal = {Journal of Chemical Theory and Computation},
volume = {17},
number = {7},
pages = {4291-4300},
year = {2021},
doi = {10.1021/acs.jctc.1c00302},
URL = {https://doi.org/10.1021/acs.jctc.1c00302},
}

# Mie FF
@article{Mie:1903,
author = {Mie, G.},
title = {},
journal = {Ann. Phys.},
year = {1903},
volume = {11},
pages = {657},
doi = {10.1002/andp.19033160802}
}

# Mixing rule geometric and arithmetic epslion
@article{Berthelot:1898,
author = {Daniel Berthelot},
title = {Sur le m\'elange des gaz},
journal = {Comptes Rendus Hebd.~Acad.~Sci.},
year = {1898},
volume = {126},
pages = {1703--1855},
url = {https://www.biodiversitylibrary.org/item/111847#page/757/mode/1up}
}

# Mixing rule arithmetic epslion
@article{Good:1970,
author = {Good, Robert J. and Hope, Christopher J.},
title = {New Combining Rule for Intermolecular Distances in Intermolecular Potential Functions},
journal = {J.~Chem.\ Phys.},
volume = {53},
pages = {540--543},
DOI = {10.1063/1.1674022},
year = {1970}
}

# Mixing rule arithmetic sigma
@article{Lorentz:1881,
author = {Lorentz, H. A.},
title = {{U}eber die {A}nwendung des {S}atzes vom {V}irial in der kinetischen {T}heorie der {G}ase},
journal = {Ann. d. Phys.},
volume = {12},
pages = {127--136},
year = {1881},
doi ={10.1002/andp.18812480110}
}

# Gaussian software
@misc{Gaussian16:2016,
author={M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. V. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D. Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G. Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K. Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. J. Bearpark and J. J. Heyd and E. N. Brothers and K. N. Kudin and V. N. Staroverov and T. A. Keith and R. Kobayashi and J. Normand and K. Raghavachari and A. P. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and J. M. Millam and M. Klene and C. Adamo and R. Cammi and J. W. Ochterski and R. L. Martin and K. Morokuma and O. Farkas and J. B. Foresman and D. J. Fox},
title={Gaussian 16 {R}evision {C}.01},
year={2016},
note={Gaussian Inc. Wallingford CT}
}

# MoSDeF GMSO
@fidgit{GMSO:2019,
author = {},
title = {GMSO: General Molecular Simulation Object},
year = {2019},
publisher = {Github},
url = {https://github.com/mosdef-hub/gmso},
doi = {10.5281/zenodo.12533861},
}

# MoSDeF forcefield-utilities
@fidgit{forcefield-utilities:2022,
author =   {Umesh Timalsina},
title = {forcefield-utilities},
year = {2022},
publisher = "Github",
url = {https://github.com/mosdef-hub/forcefield-utilities},
doi = {10.5281/zenodo.10494867},
}

# MoSDeF part 1
@article{Cummings:2021,
author = {Cummings, P.T. and McCabe, C. and Iacovella, C.R. and Ledeczi, A. and Jankowski, E. and Jayaraman, A. and Palmer, J.C. and Maginn, E.J. and Glotzer, S.C. and Anderson, J.A. and Siepmann, J.I. and  Potoff, J. and Matsumoto, R.A. and Gilmer, J.B. and DeFever, R.S. and Singh, R. and Crawford, B.},
Title = {Open-Source Molecular Modeling Software in Chemical Engineering, with Focus on the {M}olecular {S}imulation {D}esign {F}ramework ({M}o{SD}e{F})},
journal = {AICHE J.},
volume = {67(3)},
pages = {e17206},
year  = {2021},
doi = {10.1002/aic.17206}
}

# MoSDeF part 2
@article{Summers:2020,
author = {Summers, Andrew Z. and Gilmer, Justin B. and Iacovella, Christopher R. and Cummings, Peter T. and Mccabe, Clare},
doi = {10.1021/acs.jctc.9b01183},
issn = {15499626},
journal = {J. Chem. Theor. Comput.},
month = {mar},
number = {3},
pages = {1779--1793},
pmid = {32004433},
publisher = {American Chemical Society},
title = {{{M}o{SD}e{F}, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films}},
url = {https://pubs.acs.org/doi/full/10.1021/acs.jctc.9b01183},
volume = {16},
year = {2020}
}

# MoSDeF-dihedral-fit GitHub
@fidgit{Crawford:2023b,
	author      = "Crawford, Brad and Quach, Co and Craven, Nicholas and Iacovella, Christopher R. and McCabe, Clare and Cummings, Peter T. and  Potoff, Jeffrey",
	title       = "{M}o{SD}e{F}-dihedral-fit: A simple software package to fit dihedrals via the {M}o{SD}e{F} software.",
	year        = "2023",
	publisher   = "Github",
	url         = {https://github.com/GOMC-WSU/MoSDeF-dihedral-fit},
	doi         =  {10.5281/zenodo.14107384}

}

# MoSDeF-GOMC part 1
@article{Crawford:2023a,
author = {Crawford, Brad and Timalsina, Umesh and Quach, Co D. and Craven, Nicholas C. and Gilmer, Justin B. and McCabe, Clare and Cummings, Peter T. and Potoff, Jeffrey J.},
title = {{M}o{SD}e{F}-{GOMC}: Python Software for the Creation of Scientific Workflows for the {M}onte {C}arlo Simulation Engine {GOMC}},
journal = {Journal of Chemical Information and Modeling},
volume = {63},
number = {4},
pages = {1218-1228},
year = {2023},
doi = {10.1021/acs.jcim.2c01498},
    note ={PMID: 36791286},
URL = {https://doi.org/10.1021/acs.jcim.2c01498},
}

# MoSDeF-GOMC part 2
@fidgit{Crawford:2022,
	author = "Crawford, Brad  and Timalsina, Umesh and Quach, Co D. and Craven, Nicholas and Gilmer, Justin and Cummings, Peter T. and  Potoff, Jeffrey",
	title = "{M}o{SD}e{F}-{GOMC}: Python software for the creation of scientific workflows for the {M}onte {C}arlo simulation engine {GOMC}",
	year = "2022",
	publisher = "Github",
	url = "https://github.com/GOMC-WSU/MoSDeF-GOMC",
	doi = {10.5281/zenodo.14266177}
}

# GOMC part 1
@article{Nejahi:2019,
author = {Nejahi, Younes and {Soroush Barhaghi}, Mohammad and Mick, Jason and Jackman, Brock and Rushaidat, Kamel and Li, Yuanzhe and Schwiebert, Loren and Potoff, Jeffrey},
doi = {10.1016/j.softx.2018.11.005},
issn = {23527110},
journal = {SoftwareX},
keywords = {Adsorption,GPU,Gibbs ensemble,Molecular simulation,Monte Carlo,Phase equilibrium},
pages = {20--27},
publisher = {Elsevier B.V.},
title = {{{GOMC}: GPU Optimized {M}onte {C}arlo for the simulation of phase equilibria and physical properties of complex fluids}},
url = {https://doi.org/10.1016/j.softx.2018.11.005},
volume = {9},
year = {2019}
}

# GOMC part 2
@article{Nejahi:2021,
author = {Nejahi, Younes and Soroush Barhaghi, Mohammad and Schwing, Gregory and Schwiebert, Loren and Potoff, Jeffrey},
doi = {10.1016/j.softx.2020.100627},
issn = {23527110},
journal = {SoftwareX},
keywords = {Alchemical free energy,Crankshaft move,Cyclic molecules,Exp-6 potential,Molecular Exchange Monte Carlo,Multi-particle},
pages = {100627},
publisher = {Elsevier B.V.},
title = {{Update 2.70 to “{GOMC}: {GPU} {O}ptimized {M}onte {C}arlo for the simulation of phase equilibria and physical properties of complex fluids”}},
volume = {13},
year = {2021}
}

# Exp6 paper
@article{Errington:1999,
author = {Errington, Jeffrey R. and Panagiotopoulos, Athanassios Z.},
title = {A New Intermolecular Potential Model for the \emph{n}-Alkane Homologous Series},
journal = {The Journal of Physical Chemistry B},
volume = {103},
number = {30},
pages = {6314-6322},
year = {1999},
doi = {10.1021/jp990988n},
URL = {https://doi.org/10.1021/jp990988n}
}

# Mie - Potoff paper
@article{Potoff:2009,
author = {Potoff, Jeffrey J. and Bernard-Brunel, Damien A.},
title = {Mie Potentials for Phase Equilibria Calculations: Application to Alkanes and Perfluoroalkanes},
journal = {The Journal of Physical Chemistry B},
volume = {113},
number = {44},
pages = {14725-14731},
year = {2009},
doi = {10.1021/jp9072137},
note ={PMID: 19824622},
URL = {https://doi.org/10.1021/jp9072137},
}

# Mie - Hemmen paper
@article{Hemmen:2015,
author = {Hemmen, Andrea and Gross, Joachim},
title = {Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibrium Calculations: \emph{n}-Alkanes and \emph{n}-Olefins},
journal = {The Journal of Physical Chemistry B},
volume = {119},
number = {35},
pages = {11695-11707},
year = {2015},
doi = {10.1021/acs.jpcb.5b01354},
note ={PMID: 26274900},
URL = {https://doi.org/10.1021/acs.jpcb.5b01354},
}


%%
%% The primary VMD citation, should be used by all publications using VMD
%%
@article{Humphrey:1996,
  author={William Humphrey and Andrew Dalke and Klaus Schulten},
  title={{VMD} -- {V}isual {M}olecular {D}ynamics},
  journal={Journal of Molecular Graphics},
  year=1996,
  volume=14,
  pages={33-38},
  doi = {10.1016/0263-7855(96)00018-5},
  note={},
  tbstatus={Published.},
  techrep={},
  tbreference={222}
}

%%
%% Interactive Molecular Dynamics, cited by papers doing IMD simulations
%%
@inproceedings{Stone:2001,
  author={John Stone and Justin Gullingsrud and Paul Grayson and Klaus Schulten},
  title={A System for Interactive Molecular Dynamics Simulation},
  booktitle={2001 ACM Symposium on Interactive 3D Graphics},
  publisher={ACM SIGGRAPH},
  address={New York},
  editor={John F. Hughes and Carlo H. S\'equin},
  pages={191-194},
  year={2001},
  doi = {10.1145/364338.364398},
  note={},
  tbreference={304},
  tbstatus={Published.},
  annote={This symposium took place between March 19-21, 2001. {ISBN} 1-58113-292-1.}
}

# vmd-python GitHub
@fidgit{vmd-python:2016,
author = {Robin Betz},
title = {VMD-python},
year = {2016},
publisher = {Github},
url = {https://github.com/Eigenstate/vmd-python},
}

# COOH dihedral with zeroing - Potoff
@article{Ganesh:2004,
author = {Kamath, Ganesh and Cao, Feng and Potoff, Jeffrey J.},
title = {An Improved Force Field for the Prediction of the Vapor−Liquid Equilibria for Carboxylic Acids},
journal = {The Journal of Physical Chemistry B},
volume = {108},
number = {37},
pages = {14130-14136},
year = {2004},
doi = {10.1021/jp048581s},
URL = {https://doi.org/10.1021/jp048581s},
}

# Other dihedral fit methods and difficulties with fits
@article{Kania:2021,
author = {Kania, Adrian and Sarapata, Krzysztof and Gucwa, Michał and Wójcik-Augustyn, Anna},
title = {Optimal Solution to the Torsional Coefficient Fitting Problem in Force Field Parametrization},
journal = {The Journal of Physical Chemistry A},
volume = {125},
number = {12},
pages = {2673-2681},
year = {2021},
doi = {10.1021/acs.jpca.0c10845},
URL = {https://doi.org/10.1021/acs.jpca.0c10845}

}

# Other ML dihedral fit methods
@article{Friederich:2018,
author = {Friederich, Pascal and Konrad, Manuel and Strunk, Timo and Wenzel, Wolfgang},
title = {Machine learning of correlated dihedral potentials for atomistic molecular force fields},
journal = {Scientific Reports},
volume = {8},
issue = {1},
pages = {2559},
year = {2018},
doi = {10.1038/s41598-018-21070-0},
URL = {https://doi.org/10.1038/s41598-018-21070-0}
}

# Other ML vibrational fit dihedral
@article{Vermeyen:2023,
author = {Vermeyen, Tom and Cunha, Ana and Bultinck, Patrick and Herrebout, Wouter},
title = {Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning},
journal = {Communications Chemistry},
volume = {6},
issue = {1},
pages = {148},
year = {2023},
doi = {10.1038/s42004-023-00944-z},
URL = {https://doi.org/10.1038/s42004-023-00944-z}
}

# dihedral - bonded parameters of GROMOS
@article{Schmid:2011,
author = {Schmid, Nathan and Eichenberger, Andreas P. and Choutko, Alexandra and Riniker, Sereina and Winger, Moritz and Mark, Alan E. and van Gunsteren, Wilfred F.},
title = {Definition and testing of the GROMOS force-field versions 54A7 and 54B7},
journal = {European Biophysics Journal},
volume = {40},
issue = {7},
pages = {843},
year = {2011},
doi = {10.1007/s00249-011-0700-9},
URL = {https://doi.org/10.1007/s00249-011-0700-9}
}

# FF's 1-4 (non-bonded) VDW and electrostatic (charges)
# cause issues in dihedral transferablity
@article{Huang:2013,
author = {Huang, Lei and Roux, Benoît},
title = {Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data},
journal = {Journal of Chemical Theory and Computation},
volume = {9},
number = {8},
pages = {3543-3556},
year = {2013},
doi = {10.1021/ct4003477},
URL = {https://doi.org/10.1021/ct4003477}
}

# FF's 1-4 (non-bonded) VDW and electrostatic (charges)
# cause issues in dihedral transferablity
@article{Mackerell:2004,
author = {Alexander D. Mackerell Jr.},
title = {"Empirical force fields for biological macromolecules: Overview and issues"},
journal = {J Comput Chem.},
volume = {25},
issue = {13},
pages = {1584-1604},
year = {2004},
doi = {10.1002/jcc.20082},
URL = {https://doi.org/10.1002/jcc.20082}
}

# FF's 1-4 (non-bonded) VDW and electrostatic (charges)
# cause issues in dihedral transferablity
@article{Vanommeslaeghe:2010,
author = {K. Vanommeslaeghe and E. Hatcher and C. Acharya and S. Kundu and S. Zhong and J. Shim and E. Darian and O. Guvench and P. Lopes and I. Vorobyov and A. D. MacKerell, Jr.},
title = {CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields},
journal = {J Comput Chem.},
volume = {31},
issue = {4},
pages = {671-690},
year = {2010},
doi = {10.1002/jcc.21367},
URL = {https://doi.org/10.1002/jcc.21367}
}

# FF's 1-4 (non-bonded) VDW and electrostatic (charges)
# cause issues in dihedral transferablity
# and dihedral fitting methods
@article{Vanommeslaeghe:2014,
author = {Kenno Vanommeslaeghe and Olgun Guvench and Alexander D. MacKerell, Jr.},
title = {Molecular Mechanics},
journal = {Current Pharmaceutical Design},
volume = {20},
issue = {20},
pages = {3281-3292},
year = {2014},
doi = {10.2174/13816128113199990600},
}

# FF's 1-4 (non-bonded) VDW and electrostatic (charges) and 1-n non-bonded interactions
# cause issues in dihedral transferablity
@article{Chen:2015,
author = {Siyan Chen and Shasha Yi and Wenmei Gao and Chuncheng Zuo and Zhonghan Hu},
title = {Force field development for organic molecules: Modifying dihedral and 1-\emph{n} pair interaction parameters},
journal = {J Comput Chem.},
volume = {36},
issue = {6},
pages = {376-384},
year = {2015},
doi = {10.1002/jcc.23808},
URL = {https://doi.org/10.1002/jcc.23808}
}

# molecular simulation is 3rd leg of science
@Inbook{Mielke:2019,
author="Mielke, Roland R.
and Leathrum, James F.
and Collins, Andrew J.
and Audette, Michel Albert",
editor="Nestel, Debra
and Hui, Joshua
and Kunkler, Kevin
and Scerbo, Mark W.
and Calhoun, Aaron W.",
title="Overview of Computational Modeling and Simulation",
bookTitle="Healthcare Simulation Research: A Practical Guide",
year="2019",
publisher="Springer International Publishing",
address="Cham",
pages="39--47",
isbn="978-3-030-26837-4",
doi="10.1007/978-3-030-26837-4_6",
url="https://doi.org/10.1007/978-3-030-26837-4_6"
}

# molecular simulation is 3rd leg of science
@Inbook{Siegfried:2014,
author="Siegfried, Robert",
title="Introduction",
bookTitle="Modeling and Simulation of Complex Systems: A Framework for Efficient Agent-Based Modeling and Simulation",
year="2014",
publisher="Springer Fachmedien Wiesbaden",
address="Wiesbaden",
pages="1--8",
abstract="Simulation is nowadays considered to be the third pillar of science, a peer alongside theory and experimentation [105, p. 12], [55, p. 1], [88], [19, p. 1]. The analysis of many systems, processes and phenomena is often only feasible by developing simulation models and executing them using vast amounts of computing power. Forecasts, decision support and training are further areas that are regularly supported or even made possible by using simulation.",
isbn="978-3-658-07529-3",
doi="10.1007/978-3-658-07529-3_1",
url="https://doi.org/10.1007/978-3-658-07529-3_1"
}

# high pressure and temp simulations
@article{Yu:2023,
author = {Diana Yu and Elke Pahl},
title = {Melting of atomic materials under high pressures using computer simulations},
journal = {Advances in Physics: X},
volume = {8},
number = {1},
pages = {2235060},
year = {2023},
publisher = {Taylor \& Francis},
doi = {10.1080/23746149.2023.2235060},
URL = {https://doi.org/10.1080/23746149.2023.2235060},
}

# high pressure and temp simulations
@article{Koneru:2022,
author = {Koneru, Bhargavi and Swapnalin, Jhilmil and Banerjee, P. and Naidu, Kadiyala Chandra Babu and Kumar, N. Suresh},
title = {Materials under extreme pressure: combining theoretical and experimental techniques},
journal = {The European Physical Journal Special Topics},
volume = {231},
issue = {24},
pages = {4221},
year = {2022},
doi = {10.1140/epjs/s11734-022-00569-8},
URL = {https://doi.org/10.1140/epjs/s11734-022-00569-8},
}

# high pressure and temp simulations oil gas drilling
@article{Swai:2020,
author = {Swai, Rogers Evarist},
title = {A review of molecular dynamics simulations in the designing of effective shale inhibitors: application for drilling with water-based drilling fluids},
journal = {Journal of Petroleum Exploration and Production Technology},
volume = {10},
issue = {8},
pages = {3515},
year = {2020},
doi = {10.1007/s13202-020-01003-2},
URL = {https://doi.org/10.1007/s13202-020-01003-2},
}

# get insight and difficult to achieve without simulations
@article{Hollingsworth:2018,
author = {Scott A. Hollingsworth and Ron O. Dror},
title = {Molecular Dynamics Simulation for All},
journal = {Neuron},
volume = {99},
issue = {6},
pages = {1129-1143},
year = {2018},
doi = {10.1016/j.neuron.2018.08.011},
URL = {https://doi.org/10.1016/j.neuron.2018.08.011},
}

# get insight and difficult to achieve without simulations
@article{Hirst:2014,
author = {Jonathan D Hirst and David R Glowacki and Marc Baaden},
title = {Molecular simulations and visualization: introduction and overview},
journal = {Faraday Discussions},
volume = {169},
pages = {9-22},
year = {2014},
doi = {10.1039/c4fd90024c },
}

# get insight and difficult to achieve without simulations
@Inbook{Kumar:2022,
author="Kumar, Gaurav
and Mishra, Radha Raman
and Verma, Akarsh",
editor="Verma, Akarsh
and Mavinkere Rangappa, Sanjay
and Ogata, Shigenobu
and Siengchin, Suchart",
title="Introduction to Molecular Dynamics Simulations",
bookTitle="Forcefields for Atomistic-Scale Simulations: Materials and Applications",
year="2022",
publisher="Springer Nature Singapore",
address="Singapore",
pages="1--19",
abstract="The invention of novel functional materials and their investigation at the molecular level are vital in today's nanotechnology era. Atomistic modelling approaches are cost-effective and time-consuming alternatives to expensive and time-consuming experimental methods, and they are precise enough to predict the mechanical characteristics of materials. The current chapter goes through the many steps involved in a molecular dynamic's investigation. The various types of interatomic potentials and their applicability to various materials have been thoroughly examined. Following that, the integration algorithm for solving a set of Newton's equations, as well as the radius cut-off distance and temperature control, was addressed. Afterwards, many types of ensembles and boundary conditions were addressed, which helped in simulating real-world experimental settings. The approaches for minimizing energy have also been briefly explored. Finally, the limitations of molecular dynamics have been examined, as well as their applicability.",
isbn="978-981-19-3092-8",
doi="10.1007/978-981-19-3092-8_1",
url="https://doi.org/10.1007/978-981-19-3092-8_1"
}

# get discovery, insight and difficult to achieve without simulations
@article{Louie:2021,
author = {Louie, Steven G. and Chan, Yang-Hao and da Jornada, Felipe H. and Li, Zhenglu and Qiu, Diana Y.},
title = {Discovering and understanding materials through computation},
journal = {Nature Materials},
volume = {20},
issue = {6},
pages = {728},
year = {2021},
doi = {10.1038/s41563-021-01015-1},
URL = {https://doi.org/10.1038/s41563-021-01015-1},
}

# Molecular simulations books
@Inbook{Allen:2017,
author={Allen, M. P. and Tildesley, D. J},
title="Computer Simulation of Liquids (2nd ed.)",
year={2017},
publisher={Oxford University Press},
}

# Molecular simulations books
@Inbook{Frekel:2002,
author={Daan Frenkel and Berend Smit},
title={Understanding Molecular Simulation From Algorithms to Applications (2nd ed.)},
year={2002},
publisher={Academic Press},
}
