Bibliographies thématiques / Molecular dynamics

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Littérature scientifique sur le sujet « Molecular dynamics »

Auteur : Grafiati
Publié le 4 juin 2021
Mis à jour le 25 juillet 2025

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Articles de revues sur le sujet "Molecular dynamics"

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Gough, Craig A., Takashi Gojobori, and Tadashi Imanishi. "1P563 Consistent dynamic phenomena in amyloidogenic forms of transthyretin : a molecular dynamics study(27. Molecular dynamics simulation,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)." Seibutsu Butsuri 46, supplement2 (2006): S287. http://dx.doi.org/10.2142/biophys.46.s287_3.

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Biyani, Manish, T. Aoyama, and K. Nishigaki. "1M1330 Solution structure dynamics of single-stranded oligonucleotides : Experiments and molecular dynamics." Seibutsu Butsuri 42, supplement2 (2002): S76. http://dx.doi.org/10.2142/biophys.42.s76_2.

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Okumura, Hisashi, Satoru G. Itoh, and Yuko Okamoto. "1P585 Explicit Symplectic Molecular Dynamics Simulation for Rigid-Body Molecules in the Canonical Ensemble(27. Molecular dynamics simulation,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)." Seibutsu Butsuri 46, supplement2 (2006): S293. http://dx.doi.org/10.2142/biophys.46.s293_1.

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Sugiyama, Ayumu, Tetsunori Yamamoto, Hidemi Nagao, et al. "1P567 Molecular dynamics study of dynamical structure stability of giant hemoglobin from Oligobrachia mashikoi(27. Molecular dynamics simulation,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)." Seibutsu Butsuri 46, supplement2 (2006): S288. http://dx.doi.org/10.2142/biophys.46.s288_3.

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Slavgorodska, Maria, and Alexander Kyrychenko. "Structure and Dynamics of Pyrene-Labeled Poly(acrylic acid): Molecular Dynamics Simulation Study." Chemistry & Chemical Technology 14, no. 1 (2020): 76–80. http://dx.doi.org/10.23939/chcht14.01.076.

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Davies, Matt. "Molecular dynamics." Biochemist 26, no. 4 (2004): 53–54. http://dx.doi.org/10.1042/bio02604053.

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Bergstra, J. A., and I. Bethke. "Molecular dynamics." Journal of Logic and Algebraic Programming 51, no. 2 (2002): 193–214. http://dx.doi.org/10.1016/s1567-8326(02)00021-8.

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Goodfellow, Julia M., and Mark A. Williams. "Molecular dynamics." Current Biology 2, no. 5 (1992): 257–58. http://dx.doi.org/10.1016/0960-9822(92)90373-i.

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Goodfellow, Julia M., and Mark A. Williams. "Molecular dynamics." Current Opinion in Structural Biology 2, no. 2 (1992): 211–16. http://dx.doi.org/10.1016/0959-440x(92)90148-z.

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Alder, Berni J. "Slow dynamics by molecular dynamics." Physica A: Statistical Mechanics and its Applications 315, no. 1-2 (2002): 1–4. http://dx.doi.org/10.1016/s0378-4371(02)01220-7.

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Thèses sur le sujet "Molecular dynamics"

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Sargant, Robert John. "Molecular dynamics simulations of elongated molecules." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/molecular-dynamics-simulations-of-elongated-molecules(35c31c02-aa1f-4c87-bab9-db81d813974b).html.

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The existence of a thermotropic biaxial nematic liquid crystal phase has been a topic of great interest for almost half a century. Of the various mesogenic shapes suggested as being able to form this phase, theory has suggested that the V-shaped or "bent-core" molecule is one of the most promising candidates. In this thesis we use a simple mesogenic model of a bent-core molecule, constructed from a number of repulsive Weeks-Chandler-Andersen potentials that are assembled into a rigid V shape. Using this model we explore the spontaneous phase behaviour that occurs in a wide array of different s
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Baker, Joseph Lee. "Steered Molecular Dynamics Simulations of Biological Molecules." Diss., The University of Arizona, 2011. http://hdl.handle.net/10150/205416.

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Molecular dynamics (MD) simulation, which employs an empirical potential energy function to describe the interactions between the atoms in a system, is used to investigate atomistic motions of proteins. However, the timescale of many biological processes exceeds the reach of standard MD due to computational limitations. To circumvent these limitations, steered molecular dynamics (SMD), which applies external forces to the simulated system, can be used.Dynamical properties of the gonococcal type IV pilus (GC-T4P) from the bacteria Neisseria gonorrhoeae are first considered. T4 pili are long, fi
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Wildman, Jack. "Molecular dynamics simulations of conjugated semiconducting molecules." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3261.

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In this thesis, we present a study of conformational disorder in conjugated molecules focussed primarily on molecular dynamics (MD) simulation methods. Along with quantum chemical approaches, we develop and utilise MD simulation methods to study the conformational dynamics of polyfluorenes and polythiophenes and the role of conformational disorder on the optical absorption behaviour observed in these molecules. We first report a classical force-field parameterisation scheme for conjugated molecules which defines a density functional theory method of accuracy comparable to high-order ab-initio
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Batchelor, Colin. "Molecular Rydberg dynamics." Thesis, University of Oxford, 2003. http://ora.ox.ac.uk/objects/uuid:46b5699b-1dcf-4860-8d76-09fc487a09d4.

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A simple theory relating the dynamics of electrons to the long-range properties of the molecular ionic core is developed for asymmetric top molecules in general and water in particular. It is combined with the molecular version of multichannel quantum defect theory developed by Fano and Jungen and applied to the resonance-enhanced multiphoton ionization spectra of Child and Glab (M. S. Child and W. G. Glab, J. Chem. Phys., 2001, 112, 3754-3765), the mass-analysed threshold ionization spectra of Dickinson et al. (H. Dickinson, S. R. Mackenzie and T. P. Softley, Phys. Chem. Chem. Phys., 2000, 2,
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O'Mahony, John. "Molecular photodissociation dynamics." Thesis, University of Nottingham, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.277879.

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Docker, M. P. "Molecular photodissociation dynamics." Thesis, University of Nottingham, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.378987.

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Tarmyshov, Konstantin B. "Molecular dynamics simulations." Phd thesis, [S.l.] : [s.n.], 2007. https://tuprints.ulb.tu-darmstadt.de/787/1/000_pdfsam_PhD_thesis_-_All_-_LinuxPS2PDF.ps.pdf.

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Molecular simulations can provide a detailed picture of a desired chemical, physical, or biological process. It has been developed over last 50 years and is being used now to solve a large variety of problems in many different fields. In particular, quantum calculations are very helpful to study small systems at a high resolution where electronic structure of compounds is accounted for. Molecular dynamics simulations, in turn, are employed to study development of a certain molecular ensemble via its development in time and space. Chapter 1 gives a short overview of techniques used today in mol
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Lin, Jr-Hung. "Nonatomistic molecular dynamics /." Aachen : Shaker, 2008. http://d-nb.info/991265556/04.

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Doig, Michael. "Molecular dynamics simulations of surface-active molecules under dynamic conditions found in engines." Thesis, University of Edinburgh, 2013. http://hdl.handle.net/1842/17968.

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Lubricants oils play an important role in a wide range of industrial and mechanical processes, where they are used to reduce both the friction and wear between interacting moving surfaces. The current understanding of lubrication is mainly based on empirical evidence, obtained from experiment. In this work, computer simulations are used to gain insight into the microscopic processes that lead to the modification of friction and wear by additive molecules adsorbed on sheared surfaces lubricated by thin liquid films. The specific area of application under consideration is the lubrication of auto
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Chen, Jen Hui. "Molecular Dynamics and Interactions in Liquids." Thesis, North Texas State University, 1985. https://digital.library.unt.edu/ark:/67531/metadc331452/.

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Various modern spectroscopies have been utilized with considerable success in recent years to probe the dynamics of vibrational and reorientational relaxation of molecules in condensed phases. We have studied the temperature dependence of the polarized and depolarized Raman spectra of various modes in the following dihalomethanes: dibromomethane, dichloromethane, dichloromethane-d2, and bromochloromethane. Among other observed trends, we have found the following: Vibrational dephasing times calculated from the bend) and (C-Br stretch) lineshapes are of the same magnitude in CI^B^. The vibratio
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Livres sur le sujet "Molecular dynamics"

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Leimkuhler, Ben, and Charles Matthews. Molecular Dynamics. Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-16375-8.

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Goodfellow, Julia M., ed. Molecular Dynamics. Macmillan Education UK, 1991. http://dx.doi.org/10.1007/978-1-349-11044-5.

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Santamaria, Ruben. Molecular Dynamics. Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-37042-7.

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Vrakking, Marc J. J., and Franck Lepine, eds. Attosecond Molecular Dynamics. Royal Society of Chemistry, 2018. http://dx.doi.org/10.1039/9781788012669.

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Yonezawa, Fumiko, ed. Molecular Dynamics Simulations. Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84713-4.

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Gatti, Fabien, ed. Molecular Quantum Dynamics. Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-45290-1.

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Sone, Yoshio, ed. Molecular Gas Dynamics. Birkhäuser Boston, 2007. http://dx.doi.org/10.1007/978-0-8176-4573-1.

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S, Child M., and Royal Society (Great Britain), eds. Molecular Rydberg dynamics. Imperial College Press, 1999.

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Levine, Raphael D. Molecular reaction dynamics. Cambridge University Press, 2005.

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Shuichi, Nosé, ed. Molecular dynamics simulations. Progress of theoretical physics, 1991.

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Chapitres de livres sur le sujet "Molecular dynamics"

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Jones, R. O. "Molecules and Molecular Dynamics." In NATO ASI Series. Springer US, 1995. http://dx.doi.org/10.1007/978-1-4757-9975-0_12.

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Fang, Fengzhou, and Pengzhe Zhu. "Molecular Dynamics." In CIRP Encyclopedia of Production Engineering. Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-35950-7_16729-1.

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Ladd, Anthony J. C. "Molecular Dynamics." In Computer Modelling of Fluids Polymers and Solids. Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2484-0_3.

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Shimono, Masato. "Molecular Dynamics." In Springer Handbook of Metrology and Testing. Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-16641-9_17.

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Shimono, Masato. "Molecular Dynamics." In Springer Handbook of Materials Measurement Methods. Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/978-3-540-30300-8_17.

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Bungartz, Hans-Joachim, Stefan Zimmer, Martin Buchholz, and Dirk Pflüger. "Molecular Dynamics." In Springer Undergraduate Texts in Mathematics and Technology. Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-39524-6_13.

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Lanig, Harald. "Molecular Dynamics." In Chemoinformatics. Wiley-VCH Verlag GmbH & Co. KGaA, 2018. http://dx.doi.org/10.1002/9783527816880.ch8_03.

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Wang, Sun-Chong. "Molecular Dynamics." In Interdisciplinary Computing in Java Programming. Springer US, 2003. http://dx.doi.org/10.1007/978-1-4615-0377-4_8.

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Fang, Fengzhou, and Pengzhe Zhu. "Molecular Dynamics." In CIRP Encyclopedia of Production Engineering. Springer Berlin Heidelberg, 2019. http://dx.doi.org/10.1007/978-3-662-53120-4_16729.

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Delemotte, Lucie, and Yun Lyna Luo. "Molecular Dynamics." In Textbook of Ion Channels Volume I. CRC Press, 2023. http://dx.doi.org/10.1201/9781003096214-17.

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Actes de conférences sur le sujet "Molecular dynamics"

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Tagaya, Yoichi, Yasunaga Mitsuya, Susumu Ogata, Hedong Zhang, and Kenji Fukuzawa. "A Simulation Method for Spreading Dynamics of Molecularly Thin Lubricant Films on Magnetic Disks Using Bead-Spring Model." In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-64393.

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An effective simulation technique for describing the spreading properties of molecularly thin lubricant films on magnetic disks has been developed. We propose a molecular precipitation method that can simulate initial molecule arrangement of the films dip-coated onto the disks. Reptation and Rouse models as the model of the molecular motion, and molecular insertion and molecular precipitation methods as the method for putting molecules in initial positions were compared. From the results of the spreading profiles and diffusion coefficients, it has been revealed that the molecular precipitation
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Xie, Jian-Fei, and Bing-Yang Cao. "Molecular Dynamics Study on Fluid Flow in Nanochannels With Permeable Walls." In ASME 2016 5th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/mnhmt2016-6421.

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This paper presents the fluid flow in nanochannels with permeable walls using the molecular dynamics (MD) simulations. A three-dimensional Couette flow has been carried out to investigate the effect of the permeable surface on the fluid density distributions and the slip velocity. The ordering layer of molecules is constructed near the smooth surface but it was destroyed by the permeable ones resulting in the density drop in porous wall. The fluid density in porous wall is large under strong fluid-structure interaction (FSI) and it is decreased under weak FSI. The negative slip is observed for
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Miles, R., and W. Lempert. "Three-dimensional diagnostics in air and water by molecular tagging and molecular scattering." In Fluid Dynamics Conference. American Institute of Aeronautics and Astronautics, 1996. http://dx.doi.org/10.2514/6.1996-1963.

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Matsumoto, D. "Quantum Molecular Dynamics Simulation of Guest Molecules in Gas Hydrate." In SLOW DYNAMICS IN COMPLEX SYSTEMS: 3rd International Symposium on Slow Dynamics in Complex Systems. AIP, 2004. http://dx.doi.org/10.1063/1.1764312.

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Koda, Tomonori. "Molecular dynamics simulation of mixtures of hard rod-like molecules." In SLOW DYNAMICS IN COMPLEX SYSTEMS: 3rd International Symposium on Slow Dynamics in Complex Systems. AIP, 2004. http://dx.doi.org/10.1063/1.1764099.

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Cacciatore, M., and M. Rutigliano. "Molecular Dynamics Studies on Fundamental Molecular Surface Processes." In 27TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS. AIP, 2011. http://dx.doi.org/10.1063/1.3562686.

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Takeuchi, Hideki, Kyoji Yamamoto, Toru Hyakutake, and Takashi Abe. "Molecular Dynamics Simulation of Reflected Gas Molecules on Water Adsorbed Surface." In RARIFIED GAS DYNAMICS: Proceedings of the 26th International Symposium on Rarified Gas Dynamics. AIP, 2008. http://dx.doi.org/10.1063/1.3076560.

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Kasai, Toshio. "Stereospecific Control by Molecular Orientation." In RAREFIED GAS DYNAMICS: 24th International Symposium on Rarefied Gas Dynamics. AIP, 2005. http://dx.doi.org/10.1063/1.1941641.

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Hernández, E. R., Luis Manuel Montaño Zetina, Gabino Torres Vega, Miguel Garcia Rocha, Luis F. Rojas Ochoa, and Ricardo Lopez Fernandez. "Molecular Dynamics: from basic techniques to applications (A Molecular Dynamics Primer)." In FRONTIERS IN CONTEMPORARY PHYSICS. AIP, 2008. http://dx.doi.org/10.1063/1.3040265.

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Bowers, Kevin J., Federico D. Sacerdoti, John K. Salmon, et al. "Molecular dynamics---Scalable algorithms for molecular dynamics simulations on commodity clusters." In the 2006 ACM/IEEE conference. ACM Press, 2006. http://dx.doi.org/10.1145/1188455.1188544.

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Rapports d'organisations sur le sujet "Molecular dynamics"

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Grest, Gary Stephen, Mark Jackson Stevens, Steven James Plimpton, et al. Substructured multibody molecular dynamics. Office of Scientific and Technical Information (OSTI), 2006. http://dx.doi.org/10.2172/902881.

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Perez, Danny. Accelerated molecular dynamics methods. Office of Scientific and Technical Information (OSTI), 2011. http://dx.doi.org/10.2172/1045413.

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Reisler, Hanna. Photodissociation Dynamics of Molecules and Radicals in Molecular Beams. Office of Scientific and Technical Information (OSTI), 2024. http://dx.doi.org/10.2172/2475517.

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Dayal, Kaushik. Dynamics of Structural Phase Transformations Using Molecular Dynamics. Defense Technical Information Center, 2013. http://dx.doi.org/10.21236/ada606824.

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Woolf, Thomas B., Paul Stewart Crozier, and Mark Jackson Stevens. Molecular dynamics of membrane proteins. Office of Scientific and Technical Information (OSTI), 2004. http://dx.doi.org/10.2172/919637.

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Nagumo, Mark. Molecular Dynamics of Lipid Bilayers. Defense Technical Information Center, 1989. http://dx.doi.org/10.21236/ada211492.

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Mountain, R. D. Transport coefficients and molecular dynamics:. National Institute of Standards and Technology, 2004. http://dx.doi.org/10.6028/nist.ir.7170.

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Skeel, R. D. Numerical methods for molecular dynamics. Office of Scientific and Technical Information (OSTI), 1991. http://dx.doi.org/10.2172/5436878.

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Rinderspacher, Berend C., Jaydeep P. Bardhan, and Ahmed E. Ismail. Wavelet Analysis for Molecular Dynamics. Defense Technical Information Center, 2015. http://dx.doi.org/10.21236/ada619816.

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Debenedetti, P. G. Molecular interactions in dilute supercritical mixtures: Molecular dynamics investigation. Office of Scientific and Technical Information (OSTI), 1991. http://dx.doi.org/10.2172/5093976.

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