@article{kratzer_1920_die,
 author = {Kratzer,  A.},
 doi = {10.1007/bf01327754},
 journal = {Z. Phys.},
 number = {5},
 pages = {289--307},
 title = {Die ultraroten Rotationsspektren der Halogenwasserstoffe},
 volume = {3},
 year = {1920}
}

@article{jones_1992_cloudcover,
 title = {Cloud-Cover Distributions and Correlations},
 volume = {31},
 doi = {10.1175/1520-0450(1992)031<0732:ccdac>2.0.co;2},
 number = {7},
 journal = {Journal of Applied Meteorology},
 author = {Jones, P. A.},
 year = {1992},
 pages = {732--741}
}

@article{maginn_2020_best,
 author = {Edward J. Maginn and Richard A. Messerly and Daniel J. Carlson and Daniel R. Roe and J. Richard Elliot},
 doi = {10.33011/livecoms.1.1.6324},
 journal = {Living J. Comput. Mol. Sci.},
 number = {1},
 pages = {6324},
 title = {Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0]},
 volume = {2},
 year = {2020}
}

@article{ke_2022_effects,
 author = {Ke,  Qia and Gong,  Xiaoting and Liao,  Shouwei and Duan,  Chongxiong and Li,  Libo},
 doi = {10.1016/j.molliq.2022.120116},
 issn = {0167-7322},
 journal = {J. Mol. Liq.},
 month = {November},
 pages = {120116},
 publisher = {Elsevier BV},
 title = {Effects of thermostats/barostats on physical properties of liquids by molecular dynamics simulations},
 url = {http://dx.doi.org/10.1016/j.molliq.2022.120116},
 volume = {365},
 year = {2022}
}

@article{fanourgakis_2012_determining,
 author = {Fanourgakis,  George S. and Medina,  J. S. and Prosmiti,  R.},
 doi = {10.1021/jp211952y},
 issn = {1520-5215},
 journal = {J. Phys. Chem. A},
 month = {March},
 number = {10},
 pages = {2564–2570},
 publisher = {American Chemical Society (ACS)},
 title = {Determining the Bulk Viscosity of Rigid Water Models},
 url = {http://dx.doi.org/10.1021/jp211952y},
 volume = {116},
 year = {2012}
}

@article{fues_1926_das,
 author = {Fues,  E.},
 doi = {10.1002/andp.19263851204},
 journal = {Ann. Phys.},
 number = {12},
 pages = {367--396},
 title = {Das Eigenschwingungsspektrum zweiatomiger Molek\"{u}le in der Undulationsmechanik},
 volume = {385},
 year = {1926}
}

@article{green_1952_markoff,
 author = {Green,  Melville S.},
 doi = {10.1063/1.1700722},
 journal = {J. Chem. Phys.},
 number = {8},
 pages = {1281--1295},
 title = {Markoff Random Processes and the Statistical Mechanics of Time-Dependent Phenomena},
 volume = {20},
 year = {1952}
}

@article{green_1954_markoff,
 author = {Green, Melville S.},
 doi = {10.1063/1.1740082},
 journal = {J. Chem. Phys.},
 number = {3},
 pages = {398--413},
 title = {Markoff Random Processes and the Statistical Mechanics of Time-Dependent Phenomena. II. Irreversible Processes in Fluids},
 volume = {22},
 year = {1954}
}

@article{pegolo_2025_transport,
 author = {Pegolo,  Paolo and Drigo,  Enrico and Grasselli,  Federico and Baroni,  Stefano},
 doi = {10.1063/5.0249677},
 issn = {1089-7690},
 journal = {J. Chem. Phys.},
 month = {February},
 number = {6},
 publisher = {AIP Publishing},
 title = {Transport coefficients from equilibrium molecular dynamics},
 url = {http://dx.doi.org/10.1063/5.0249677},
 volume = {162},
 year = {2025}
}

@article{kubo_1957_statistical,
 author = {Kubo, Ryogo},
 doi = {10.1143/JPSJ.12.570},
 journal = {J. Phys. Soc. Jpn.},
 number = {6},
 pages = {570--586},
 title = {Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems},
 volume = {12},
 year = {1957}
}

@article{helfand_1960_transport,
 author = {Helfand,  Eugene},
 doi = {10.1103/physrev.119.1},
 journal = {Phys. Rev.},
 number = {1},
 pages = {1--9},
 title = {Transport Coefficients from Dissipation in a Canonical Ensemble},
 volume = {119},
 year = {1960}
}

@article{bockris_1961_self,
 author = {Bockris, J. O'M. and Hooper, G. W.},
 doi = {10.1039/DF9613200218},
 issue = {0},
 journal = {Discuss. Faraday Soc.},
 pages = {218-236},
 publisher = {The Royal Society of Chemistry},
 title = {Self-diffusion in molten alkali halides},
 volume = {32},
 year = {1961}
}

@misc{janz_1968_molten,
 author = {G J Janz and F W Dampier and G R Lakshminarayanan and P K Lorenz and R P T Tomkins},
 doi = {10.6028/NBS.NSRDS.15},
 month = {1968-01-01 05:01:00},
 publisher = {National Institute of Standards and Technology, Gaithersburg, MD},
 title = {Molten salts ::volume 1. electrical conductance, density, and viscosity data},
 year = {1968}
}

@article{friedberg_1970_test,
 author = {Friedberg, R. and Cameron, J. E.},
 doi = {10.1063/1.1672907},
 journal = {J. Chem. Phys.},
 number = {12},
 pages = {6049--6058},
 title = {Test of the Monte Carlo Method: Fast Simulation of a Small Ising Lattice},
 volume = {52},
 year = {1970}
}

@article{daivis_1994_comparison,
 author = {Peter J. Daivis and Denis J. Evans},
 doi = {10.1063/1.466970},
 journal = {J. Chem. Phys.},
 number = {1},
 pages = {541--547},
 title = {Comparison of constant pressure and constant volume nonequilibrium simulations of sheared model decane},
 volume = {100},
 year = {1994}
}

@article{boshnakov_1996_bartlett,
 author = {Georgi N. Boshnakov},
 doi = {10.1007/bf00049288},
 journal = {Ann. Inst. Stat. Math.},
 number = {1},
 pages = {49--59},
 title = {Bartlett's formulae---Closed forms and recurrent equations},
 volume = {48},
 year = {1996}
}

@inbook{sokal_1997_monte,
 address = {Boston, MA},
 author = {Sokal, A.},
 booktitle = {Functional Integration: Basics and Applications},
 doi = {10.1007/978-1-4899-0319-8_6},
 editor = {DeWitt-Morette, Cecile and Cartier, Pierre and Folacci, Antoine},
 pages = {131--192},
 publisher = {Springer US},
 title = {Monte Carlo Methods in Statistical Mechanics: Foundations and New Algorithms},
 year = {1997}
}

@book{frenkel_2002_understanding,
 author = {Daan Frenkel and Berend Smit},
 doi = {10.1016/b978-0-12-267351-1.x5000-7},
 isbn = {9780122673511},
 publisher = {Elsevier},
 title = {Understanding Molecular Simulation},
 year = {2002}
}

@article{meier_2004_transport_I,
 author = {Meier, Karsten and Laesecke, Arno and Kabelac, Stephan},
 doi = {10.1063/1.1770695},
 journal = {J. Chem. Phys.},
 number = {8},
 pages = {3671--3687},
 title = {Transport coefficients of the Lennard-Jones model fluid. I. Viscosity},
 volume = {121},
 year = {2004}
}

@article{meier_2004_transport_III,
 author = {Meier,  Karsten and Laesecke,  Arno and Kabelac,  Stephan},
 doi = {10.1063/1.1828040},
 issn = {1089-7690},
 journal = {J. Chem. Phys.},
 month = {December},
 number = {1},
 publisher = {AIP Publishing},
 title = {Transport coefficients of the Lennard-Jones model fluid. III. Bulk viscosity},
 url = {http://dx.doi.org/10.1063/1.1828040},
 volume = {122},
 year = {2004}
}

@article{yeh_2004_system,
 author = {Yeh, In-Chul and Hummer, Gerhard},
 doi = {10.1021/jp0477147},
 journal = {J. Phys. Chem. B},
 number = {40},
 pages = {15873--15879},
 publisher = {American Chemical Society (ACS)},
 title = {System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions},
 volume = {108},
 year = {2004}
}

@article{viscardi_2007_transport1,
 author = {Viscardy, S. and Servantie, J. and Gaspard, P.},
 doi = {10.1063/1.2724820},
 journal = {J. Chem. Phys.},
 number = {18},
 pages = {184512},
 title = {Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity},
 volume = {126},
 year = {2007}
}

@article{viscardi_2007_transport2,
 author = {Viscardy, S. and Servantie, J. and Gaspard, P.},
 doi = {10.1063/1.2724821},
 journal = {J. Chem. Phys.},
 number = {18},
 pages = {184513},
 title = {Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal conductivity},
 volume = {126},
 year = {2007}
}

@article{rowlands_2008_simple,
 author = {Rowlands,  G. and Sprott,  J. C.},
 doi = {10.1063/1.2969429},
 journal = {Phys. Plasmas},
 number = {8},
 title = {A simple diffusion model showing anomalous scaling},
 volume = {15},
 year = {2008}
}

@article{francq_2009_bartlett,
 author = {Francq, Christian and Zakoïan, Jean-Michel},
 doi = {10.1111/j.1467-9892.2009.00623.x},
 journal = {J. Time Analysis},
 number = {4},
 pages = {449--465},
 title = {Bartlett's formula for a general class of nonlinear processes},
 volume = {30},
 year = {2009}
}

@book{millar_2011_maximum,
 author = {Russel B. Millar},
 isbn = {978-0-470-09482-2},
 publisher = {John Wiley \& Sons},
 title = {Maximum Likelihood Estimation and Inference With Examples in R, SAS and ADMB},
 year = {2011}
}

@article{basconi_2013_effects,
 author = {Basconi, Joseph E. and Shirts, Michael R.},
 doi = {10.1021/ct400109a},
 journal = {J. Chem. Theory Comput.},
 number = {7},
 pages = {2887--2899},
 title = {Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations},
 volume = {9},
 year = {2013}
}

@book{hansen_2013_theory,
 author = {Jean-Pierre Hansen and Ian R. McDonald},
 doi = {10.1016/B978-0-12-387032-2.00013-1},
 isbn = {978-0-12-387032-2},
 publisher = {Academic Press},
 title = {Theory of Simple Liquids (Fourth Edition)},
 year = {2013}
}

@article{wang_2014_molecular,
 author = {Wang, Jia and Sun, Ze and Lu, Guimin and Yu, Jianguo},
 doi = {10.1021/jp5050332},
 journal = {J. Phys. Chem. B},
 number = {34},
 pages = {10196--10206},
 title = {Molecular Dynamics Simulations of the Local Structures and Transport Coefficients of Molten Alkali Chlorides},
 volume = {118},
 year = {2014}
}

@book{allen_2017_computer,
 author = {Allen, Michael P. and Tildesley, Dominic J.},
 doi = {10.1093/oso/9780198803195.001.0001},
 isbn = {9780198803195},
 publisher = {Oxford University Press},
 title = {Computer Simulation of Liquids (second edition)},
 year = {2017}
}

@article{ercole_2017_accurate,
 author = {Ercole, Loris and Marcolongo, Aris and Baroni, Stefano},
 doi = {10.1038/s41598-017-15843-2},
 journal = {Sci. Rep.},
 pages = {15835},
 title = {Accurate thermal conductivities from optimally short molecular dynamics simulations},
 volume = {7},
 year = {2017}
}

@article{jamali_2019_octp,
 author = {Jamali,  Seyed Hossein and Wolff,  Ludger and Becker,  Tim M. and de Groen,  Mariëtte and Ramdin,  Mahinder and Hartkamp,  Remco and Bardow,  André and Vlugt,  Thijs J. H. and Moultos,  Othonas A.},
 doi = {10.1021/acs.jcim.8b00939},
 issn = {1549-960X},
 journal = {J. Chem. Inf. Model.},
 month = {February},
 number = {4},
 pages = {1290--1294},
 publisher = {American Chemical Society (ACS)},
 title = {OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-nAlgorithm in LAMMPS},
 url = {http://dx.doi.org/10.1021/acs.jcim.8b00939},
 volume = {59},
 year = {2019}
}

@article{surblys_2019_application,
 author = {Surblys,  Donatas and Matsubara,  Hiroki and Kikugawa,  Gota and Ohara,  Taku},
 doi = {10.1103/physreve.99.051301},
 issn = {2470-0053},
 journal = {Phys. Rev.},
 month = {May},
 number = {5},
 publisher = {American Physical Society (APS)},
 title = {Application of atomic stress to compute heat flux via molecular dynamics for systems with many-body interactions},
 url = {http://dx.doi.org/10.1103/PhysRevE.99.051301},
 volume = {99},
 year = {2019}
}

@article{boone_2019_heat,
 author = {Boone,  Paul and Babaei,  Hasan and Wilmer,  Christopher E.},
 doi = {10.1021/acs.jctc.9b00252},
 issn = {1549-9626},
 journal = {J. Chem. Theory Comput.},
 month = {August},
 number = {10},
 pages = {5579–5587},
 publisher = {American Chemical Society (ACS)},
 title = {Heat Flux for Many-Body Interactions: Corrections to LAMMPS},
 url = {http://dx.doi.org/10.1021/acs.jctc.9b00252},
 volume = {15},
 year = {2019}
}

@article{surblys_2021_methodology,
 author = {Surblys,  Donatas and Matsubara,  Hiroki and Kikugawa,  Gota and Ohara,  Taku},
 doi = {10.1063/5.0070930},
 issn = {1089-7550},
 journal = {J. Appl. Phys.},
 month = {December},
 number = {21},
 publisher = {AIP Publishing},
 title = {Methodology and meaning of computing heat flux via atomic stress in systems with constraint dynamics},
 url = {http://dx.doi.org/10.1063/5.0070930},
 volume = {130},
 year = {2021}
}

@article{grasselli_2019_topological,
 author = {Grasselli, Federico and Baroni, Stefano},
 doi = {10.1038/s41567-019-0562-0},
 journal = {Nat. Phys.},
 number = {9},
 pages = {967--972},
 title = {Topological quantization and gauge invariance of charge transport in liquid insulators},
 volume = {15},
 year = {2019}
}

@article{shao_2020_role,
 author = {Shao,  Yunqi and Shigenobu,  Keisuke and Watanabe,  Masayoshi and Zhang,  Chao},
 doi = {10.1021/acs.jpcb.0c02544},
 journal = {J. Phys. Chem. B},
 number = {23},
 pages = {4774--4780},
 title = {Role of Viscosity in Deviations from the Nernst--Einstein Relation},
 volume = {124},
 year = {2020}
}

@article{wang_2020_comparison,
 author = {Wang, Haimeng and DeFever, Ryan S. and Zhang, Yong and Wu, Fei and Roy, Santanu and Bryantsev, Vyacheslav S. and Margulis, Claudio J. and Maginn, Edward J.},
 doi = {10.1063/5.0023225},
 journal = {J. Chem. Phys.},
 month = {12},
 number = {21},
 pages = {214502},
 title = {Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides},
 volume = {153},
 year = {2020}
}

@article{baba_2022_prediction,
 author = {Baba, Hiromi and Urano, Ryo and Nagai, Tetsuro and Okazaki, Susumu},
 doi = {10.1002/jcc.26975},
 journal = {J. Comput. Chem.},
 number = {28},
 pages = {1892--1900},
 title = {Prediction of self-diffusion coefficients of chemically diverse pure liquids by all-atom molecular dynamics simulations},
 volume = {43},
 year = {2022}
}

@article{zhao_2022_bond,
 author = {Zhao, Lili and Zhi, Minna and Frenking, Gernot},
 doi = {10.1002/qua.26773},
 journal = {Int. J. Quantum Chem.},
 number = {8},
 pages = {e26773},
 title = {The strength of a chemical bond},
 volume = {122},
 year = {2022}
}

@article{mercier_2023_computation,
 author = {Mercier Franco, Luís Fernando and Firoozabadi, Abbas},
 doi = {10.1021/acs.jpcb.3c04994},
 journal = {J. Phys. Chem. B},
 number = {46},
 pages = {10043--10051},
 title = {Computation of Shear Viscosity by a Consistent Method in Equilibrium Molecular Dynamics Simulations: Applications to 1-Decene Oligomers},
 volume = {127},
 year = {2023}
}

@book{tuckerman_2023_statistical,
 author = {Tuckerman, Mark E.},
 doi = {10.1093/oso/9780198825562.001.0001},
 isbn = {9780198825562},
 publisher = {Oxford University Press},
 title = {Statistical Mechanics: Theory and Molecular Simulation},
 year = {2023}
}

@book{oppenheim_1999_power,
 author = {Oppenheim, A.V. and Schafer, R.W. and Buck, J.R.},
 isbn = {9780137549207},
 publisher = {Prentice Hall},
 remarks = {Power spectra of discrete random time series in Section 10.7. Aliasing in section 4.2 on page 144-145},
 title = {Discrete-time Signal Processing},
 year = {1999}
}

@book{priestley_1982_spectral,
 author = {Priestley, M B},
 isbn = {9780125649223},
 month = {October},
 publisher = {Academic Press},
 remarks = {See section 6.3.1 "Sampling Properties of the Periodogram"},
 title = {Spectral analysis and time series, two-volume set: Volume 1-2},
 year = {1982}
}

@book{fuller_1995_introduction,
 author = {Fuller, W.A.},
 isbn = {9780471552390},
 publisher = {Wiley},
 remarks = {Chi-squared distribution of spectrum in section 7.1 on page 357},
 title = {Introduction to Statistical Time Series},
 year = {1995}
}

@book{shumway_2017_time,
 author = {Shumway, R.H. and Stoffer, D.S.},
 isbn = {9783319524528},
 publisher = {Springer International Publishing},
 remarks = {Chi-squared distribution of spectrum in section 4.3 on page 188},
 title = {Time Series Analysis and Its Applications: With R Examples},
 year = {2017}
}

@book{mackay_2005_information,
 author = {MacKay, David J.C.},
 isbn = {9780521642989},
 publisher = {Cambridge University Press},
 remarks = {Laplace's method in Chapter 27},
 title = {Information Theory, Inference and Learning Algorithms},
 year = {2005}
}

@book{rasmussen_2005_gaussian,
 author = {Rasmussen, Carl Edward and Williams, Christopher K I},
 isbn = {0-262-18253-X},
 month = {November},
 publisher = {MIT Press},
 title = {Gaussian processes for machine learning},
 year = {2005}
}

@article{tosi_1964_ionic,
 author = {M.P. Tosi and F.G. Fumi},
 doi = {10.1016/0022-3697(64)90160-X},
 journal = {J. Phys. Chem. Solids},
 number = {1},
 pages = {45-52},
 title = {Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—II: The generalized Huggins-Mayer form},
 volume = {25},
 year = {1964}
}

@book{bartlett_1980_introduction,
 author = {M. S. Bartlett},
 isbn = {9780521215855},
 publisher = {Cambridge University Press},
 title = {Introduction to Stochastic Processes With Special Reference to Methods and Applications},
 year = {1980}
}

@article{alder_1970_decay,
 title = {Decay of the Velocity Autocorrelation Function},
 volume = {1},
 DOI = {10.1103/physreva.1.18},
 number = {1},
 journal = {Phys. Rev. A},
 publisher = {American Physical Society (APS)},
 author = {Alder,  B. J. and Wainwright,  T. E.},
 year = {1970},
 pages = {18--21}
}
