Relevant bibliographies by topics / Molecular modelling

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Molecular modelling'

Author: Grafiati
Published: 4 June 2021
Last updated: 25 July 2025

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Journal articles on the topic "Molecular modelling"

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Dutka, Volodymyr, Yaroslav Kovalskyi, Olena Aksimentyeva, Nadia Tkachyk, Nataliia Oshchapovska, and Halyna Halechko. "Molecular Modelling of Acridine Oxidation by Peroxyacids." Chemistry & Chemical Technology 13, no. 3 (2019): 334–40. http://dx.doi.org/10.23939/chcht13.03.334.

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Barril, Xavier, and Robert Soliva. "Molecular Modelling." Molecular BioSystems 2, no. 12 (2006): 660. http://dx.doi.org/10.1039/b613461k.

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DeKock, Roger L. "Modelling Molecular Structures." Journal of Molecular Structure: THEOCHEM 369, no. 1-3 (1996): 213–14. http://dx.doi.org/10.1016/s0166-1280(97)87996-1.

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Hinchliffe, Alan. "Modelling molecular structures." Biochemical Education 26, no. 1 (1998): 35–39. http://dx.doi.org/10.1016/s0307-4412(98)00166-6.

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Manchester, Keith L. "Modelling molecular biology." Endeavour 27, no. 2 (2003): 48–50. http://dx.doi.org/10.1016/s0160-9327(03)00059-0.

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Hindcliffe, Alan, and Mark Ratner. "Modelling Molecular Structures." Physics Today 50, no. 1 (1997): 69. http://dx.doi.org/10.1063/1.881659.

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Anathpindika, Sumedh. "Modelling giant molecular clouds." Astronomy & Geophysics 62, no. 2 (2021): 2.14–2.19. http://dx.doi.org/10.1093/astrogeo/atab053.

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Abstract Sumedh Anathpindika reviews some recent results that shed new light on the dynamical evolution of giant molecular clouds and discusses the impact of ambient environment on their ability to form stars
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Trewin, A. "Molecular Modelling for Beginners." Chromatographia 71, no. 1-2 (2009): 175. http://dx.doi.org/10.1365/s10337-009-1412-5.

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Howlin, B. J. "Chapter 3. Molecular modelling." Annual Reports Section "C" (Physical Chemistry) 90 (1993): 45. http://dx.doi.org/10.1039/pc9939000045.

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Howlin, B. J. "Chapter 4. Molecular modelling." Annual Reports Section "C" (Physical Chemistry) 92 (1995): 75. http://dx.doi.org/10.1039/pc9959200075.

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Dissertations / Theses on the topic "Molecular modelling"

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Illa, Tuset Sílvia. "Molecular modelling of quatsome nanovesicles." Doctoral thesis, Universitat Autònoma de Barcelona, 2019. http://hdl.handle.net/10803/667197.

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This thesis is devoted to the theoretical and computational study at atomistic and molecular scales of the properties of novel organic nanoparticles called “Quatsomes” (vesicles made by mixing CTAB cationic surfactant and cholesterol) as well as the interactions of Quatsomes with different types of fluorescent molecules. The methodology employed is computational molecular modelling. It includes modelling of the interactions between molecules at different scales and resolutions (DFT electronic structure calculations, atomistic molecular mechanics force fields and coarse-grain molecular mechanic
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Stansfield, Phillip James. "Molecular modelling of potassium channels." Thesis, University of Leicester, 2007. http://hdl.handle.net/2381/29963.

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This study uses the structural coordinates of the determined K+ channels to create comparative models of three diverse members of this family, with the aim of enabling a better understanding of the function of these channels. The K+ channel of primary interest is the hERG K+ channel. The pharmacology of this channel is of considerable interest as serendipitous block of K+ conduction pore may result in cardiac arrest. A set of known antagonists have been docked into novel comparative models of hERG to propose how these drugs interact with the channel. The models have also been subjected to mole
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Breed, Jason. "Molecular modelling of ion channels." Thesis, University of Oxford, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.308690.

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Peng, B. "Molecular modelling of petroleum processes." Thesis, University of Manchester, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.515182.

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Park, N. "Modelling shocks using molecular dynamics." Thesis, Cranfield University, 2011. http://dspace.lib.cranfield.ac.uk/handle/1826/5826.

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The study of shocks in solid, crystalline metals has been ongoing since the early works of Rankine and Hugoniot in the latter half of the 19th century. However, the understanding of the behaviour of such materials under these extreme conditions remains an area of active research because of the paucity with which models can predict experimental observations. The modern era has seen a huge increase in the ability to solve many of the problems of this area of study by numerical, rather thatn analytic, means. One of these tools has been the use of computers to provide a numerical solution to the m
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Hall, Benjamin A. "Methods for Multiscale Molecular Modelling." Thesis, University of Oxford, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.504367.

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Christopher, David. "Molecular dynamics modelling of nanoindentation." Thesis, Loughborough University, 2002. https://dspace.lboro.ac.uk/2134/6924.

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This thesis presents an atomic-scale study of nanoindentation, with carbon materials and both bcc and fcc metals as test specimens. Classical molecular dynamics (MD) simulations using Newtonian mechanics and many-body potentials, are employed to investigate the elastic-plastic deformation behaviour of the work materials during nanometresized indentations. In a preliminary model, the indenter is represented solely by a non-deformable interface with pyramidal and axisymmetric geometries. An atomistic description of a blunted 90° pyramidal indenter is also used to study deformation of the tip, ad
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Lumley, James Andrew. "Molecular modelling of biological activity." Thesis, University of Reading, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.393752.

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Grant, Guy Hamilton. "Molecular modelling of silicon compounds." Thesis, University of Liverpool, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.329403.

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Smith, Derek John. "Molecular modelling of antifreeze proteins." Thesis, University of York, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.313768.

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Books on the topic "Molecular modelling"

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Hinchliffe, Alan. Modelling molecular structures. Wiley, 1996.

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Hinchliffe, Alan. Molecular Modelling for Beginners. John Wiley & Sons, Ltd., 2006.

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Moore, E. A., ed. Molecular Modelling and Bonding. Royal Society of Chemistry, 2007. http://dx.doi.org/10.1039/9781847557810.

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Kunz, Roland W. Molecular Modelling für Anwender. Vieweg+Teubner Verlag, 1997. http://dx.doi.org/10.1007/978-3-322-92685-2.

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Ciobanu, Gabriel, and Grzegorz Rozenberg, eds. Modelling in Molecular Biology. Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-642-18734-6.

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Kunz, Roland W. Molecular Modelling für Anwender. Vieweg+Teubner Verlag, 1991. http://dx.doi.org/10.1007/978-3-322-94723-9.

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Ciobanu, Gabriel. Modelling in Molecular Biology. Springer Berlin Heidelberg, 2004.

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Rowland, Geoff. Molecular modelling: For advanced level students. The Association of the British Pharmaceutical Industry (ABPI) [and] Yeovil College, 1995.

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Goodfellow, Julia M., ed. Computer Modelling in Molecular Biology. Wiley-VCH Verlag GmbH, 1995. http://dx.doi.org/10.1002/9783527615339.

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Vinter, J. G., and Mark Gardner, eds. Molecular Modelling and Drug Design. Macmillan Education UK, 1994. http://dx.doi.org/10.1007/978-1-349-12973-7.

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Book chapters on the topic "Molecular modelling"

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Boustani, Ihsan. "Molecular Modelling." In Molecular Modelling and Synthesis of Nanomaterials. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-32726-2_1.

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Klebe, Gerhard. "Molecular Modelling." In Wirkstoffdesign. Springer Berlin Heidelberg, 2023. http://dx.doi.org/10.1007/978-3-662-67209-9_15.

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Lewis, D. F. V. "Molecular modelling." In Food Chemical Risk Analysis. Springer US, 1997. http://dx.doi.org/10.1007/978-1-4613-1111-9_7.

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Krause, Gerd. "Molecular Modelling." In Encyclopedia of Molecular Pharmacology. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-57401-7_95.

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Krause, Gerd. "Molecular Modelling." In Encyclopedia of Molecular Pharmacology. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-21573-6_95-1.

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Kamberaj, Hiqmet. "Computational Molecular Modelling." In Computer Simulations in Molecular Biology. Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-34839-6_6.

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Wylie, William A. "Molecular Modelling Methods." In Molecular Modelling and Drug Design. Macmillan Education UK, 1994. http://dx.doi.org/10.1007/978-1-349-12973-7_1.

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Giorgetti, Alejandro, and Paolo Carloni. "Molecular Mechanics/Coarse-Grained Models." In Protein Modelling. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-09976-7_7.

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Strasser, Andrea, and Hans-Joachim Wittmann. "Minimization and Molecular Dynamics." In Modelling of GPCRs. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-4596-4_6.

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Persico, Maurizio, and Giovanni Granucci. "Molecular States." In Theoretical Chemistry and Computational Modelling. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-89972-5_2.

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Conference papers on the topic "Molecular modelling"

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Durnie, W. H. "Modelling the Functional Behaviour of Corrosion Inhibitors." In CORROSION 2004. NACE International, 2004. https://doi.org/10.5006/c2004-04401.

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Abstract The inhibition efficiency of organic compounds is dependent on many factors, some of which include the molecular size, charge density, number of adsorption sites, and mode of interaction between the inhibitor and the surface. Adsorption at surfaces is linked predominantly to the electronic structure of the inhibitor molecules, and it is well known that slight changes in the chemistry of an inhibitor can instigate dramatic changes on its efficacy. Many different forms of quantitative structure activity relationships (QSAR’s) have been developed to describe the efficacy of corrosion inh
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A. Srećković, Vladimir, Nicolina Pop, Veljko Vujčić, et al. "Confined molecular systems and astrochemical modelling." In Building bridges between climate science and society through a transdisciplinary network. Scientific Society Isaac Newton, 2024. http://dx.doi.org/10.69646/bbbs2415.

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In the past few decades, computational chemistry methods have grown in significance for studying the dynamics and interactions of small molecules encased in bigger structures (see Albert et al. 2020 and references therein). In constrained systems, molecular clouds play a crucial but little understood role despite their enormous size (Reis et al. 2022). Few hundred molecular species, including diatomic to massive anions, cations, and neutrals, are currently known to exist in interstellar space (see e.g. Roesky & Mandel 2010). Deep within molecular clouds, molecules can resist photodissociat
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Srećković, Vladimir A., Aleksandra Kolarski, Filip Arnaut, Milan S. Dimitrijević, Magdalena D. Christova, and Nikolai N. Bezuglov. "NEW MOLECULAR DATA FOR ASTROCHEMICAL MODELLING." In VI Conference on Active Galactic Nuclei and ravitational Lensing. Astronomical Observatory Belgrade, Volgina 7, 11060 Belgrade 38, Serbia, 2024. http://dx.doi.org/10.69646/aob24019.

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Atomic and molecular (A&M) data and databases, which contain information about species, their identities, and processes, are critical and useful tools used in many fields of astrophysics, chemistry, and astro-informatics. Moreover methods of computational astrochemistry have become increasingly important in the last decades for the investigation of interaction and dynamics of small molecules enclosed in larger structures (Albert et al 2020, Srećković et al. 2020). In this contribution the role of some A&M processes has been studied. Acknowledgments The article is based upon work from C
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A. Srećković, Vladimir, Nicolina Pop, and Veljko Vujčić. "NEW MOLECULAR DATA FOR CONFINED MOLECULAR SYSTEMS AND ASTROCHEMICAL MODELLING." In 32nd SUMMER School and International Symposium on the Physics of Ionized Gases. Astronomical Observatory Belgrade, Volgina 7, 11060 Belgrade 38, Serbia, 2024. http://dx.doi.org/10.69646/aob103p187.

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Groll, Rodion. "Mathematical Modeling of Binary Nano Scale Diffusion of Molecular Gas Suspensions in Liquid Media." In ASME 2007 5th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2007. http://dx.doi.org/10.1115/icnmm2007-30092.

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A model describing the suspension diffusion process of gas molecules in liquid media is presented in this paper. This process is not yet solved by a satisfactory model for micro-scale applications at this time. The new model allows the simulation of diffusion processes in continuous media considering the molecular mass flux in a suspension/carrier phase mixture. Modelling the diffusion of gas suspensions in liquid media the saturation mass ratio is reached near the liquid/gas surface very quickly. The increase of gas concentration in the liquid domain depends on the elapsed time and the physic
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French, S. A., and C. R. A. Catlow. "Molecular modelling of organic superconducting salts." In Neutrons and numerical methods. AIP, 1999. http://dx.doi.org/10.1063/1.59479.

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Potestio, Raffaello. "Representation and information in molecular modelling." In Entropy 2021: The Scientific Tool of the 21st Century. MDPI, 2021. http://dx.doi.org/10.3390/entropy2021-09859.

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Ilicheva, P. M., P. S. Pidenko, and N. A. Burmistrova. "MODELLING OF ALBUMIN STRUCTURE IMPRINTED WITH FOODBORNE TOXIN." In XI МЕЖДУНАРОДНАЯ КОНФЕРЕНЦИЯ МОЛОДЫХ УЧЕНЫХ: БИОИНФОРМАТИКОВ, БИОТЕХНОЛОГОВ, БИОФИЗИКОВ, ВИРУСОЛОГОВ, МОЛЕКУЛЯРНЫХ БИОЛОГОВ И СПЕЦИАЛИСТОВ ФУНДАМЕНТАЛЬНОЙ МЕДИЦИНЫ. IPC NSU, 2024. https://doi.org/10.25205/978-5-4437-1691-6-70.

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In this work molecular dynamics and molecular docking were carried out to simulate the structure of bovine serum albumin (BSA) in the presence of foodborne toxin zearalenone molecules under conditions of imprinted proteins synthesis. The fundamental principles of the formation of imprinted proteins have been studied and insights into the rational design for IPs were submitted.
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Quan, Donghui, George Hassel, Allison Durr, Joanna Corby, and Eric Herbst. "MODELLING STUDY OF INTERSTELLAR ETHANIMINE ISOMERS." In 71st International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.wh04.

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Groll, Rodion. "Computational Modeling of Molecular Gas Convection With a c2-z2 Model." In ASME 2008 6th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2008. http://dx.doi.org/10.1115/icnmm2008-62008.

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Modelling micro channel flows momentum and heat diffusion / convection are recent parameters modelling the molecule velocity distribution. Macroscopic models describe velocity and energy / enthalpie with integrals of mass increments. Using microscopic models motion and forces of a molecular flow have to be computed by models of physical properties, whose are described by statistical power moments of the molecule velocity. Therefore dilute flows have to be investigated in small channels with a mean free path length of molecules higher than the channel width of the the micro channel itself (λ0 ≥
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Reports on the topic "Molecular modelling"

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Segalman, D., K. Zuo, and D. Parsons. Damage, healing, molecular theory, and modelling of rubbery polymer with active filler. Office of Scientific and Technical Information (OSTI), 1995. http://dx.doi.org/10.2172/10129843.

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Hill, Christian. Consultancy Meeting on Evaluation of Fundamental Data on Beryllium-containing Species for Edge Plasma Modelling. IAEA Nuclear Data Section, 2020. http://dx.doi.org/10.61092/iaea.t5at-c64q.

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Beryllium is a major plasma-facing material in the ITER fusion energy research reactor, where 440 beryllium-coated panels form the first wall (FW) of the vacuum reactor vessel. It is expected that plasma–wall interactions will result in the creation of a complex mixture of atomic, ionic and molecular species containing He, Be and isotopes of H. The aim of this meeting was to advise the IAEA Atomic and Molecular Data Unit on the data required for modelling edge plasma processes in fusion devices and to recommend state-resolved data sets for electron-collision excitation, de-excitation and disso
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Hill, C. Summary Report of the First Research Coordination Meeting on the Formation and Properties of Molecules in Edge Plasmas. IAEA Nuclear Data Section, 2023. http://dx.doi.org/10.61092/iaea.4w1d-eec2.

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11 experts in the field of atomic collisional physics and edge plasma modelling for magnetic confinement fusion devices, together with IAEA Staff met from 6 – 8 December 2023 for the First Research Coordination Meeting of the IAEA Coordinated Research Project (CRP) F43027: The Formation and Properties of Molecules in Edge Plasmas. This report summarizes the CRP participants’ workplans for the duration of the project and for its first cycle (12 – 18 months). Collaborative sub-projects were initiated in the specific areas of data needed for molecular hydrogen, boron-containing species, water-der
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Hill, Christian. Technical Meeting on the Development of Software Programs and Database Tools for Modelling Edge Plasma Processes in Fusion Devices. IAEA Nuclear Data Section, 2019. http://dx.doi.org/10.61092/iaea.0nm2-cc83.

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A Technical Meeting formulating new and reviewing existing standards and software tools for representing, storing and classifying atomic and molecular species, states and plasma-relevant processes was held at IAEA Headquarters in Vienna from 27 – 29 November 2019. 12 IAEA staff and participants from 6 Member States attended the meeting. This report summarises their discussions and the meeting conclusions and includes drafts of the updated standards documents, which are freely-available on the website of the Atomic and Molecular Data Unit in their final form.
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Velghe, Ineke, Bart Buffel, Veerle Vandeginste, Wim Thielemans, and Frederik Desplentere. Modelling hydrolytic, thermal, and mechanical degradation of PLA during single-screw extrusion. Universidad de los Andes, 2024. https://doi.org/10.51573/andes.pps39.ss.dbc.1.

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Since melt processing causes degradation of poly(lactic acid) or PLA, it is crucial to understand the effect of extrusion conditions on the molecular weight reduction. Kinetic models found in literature are promising tools to describe hydrolytic, thermal, and mechanical degradation during extrusion. In order to use these models, extrusion parameters (that are equipment dependent) should be translated into the four fundamental parameters that determine degradation: moisture content in PLA, residence time, shear stress history and temperature history. This work presents a methodology to use nume
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Yordanova, Vesela, Galya Staneva, Miglena Angelova, et al. Modelling of Molecular Mechanisms of Membrane Domain Formation during the Oxidative Stress: Effect of Palmitoyl-oxovaleroyl-phosphatidylcholine. "Prof. Marin Drinov" Publishing House of Bulgarian Academy of Sciences, 2021. http://dx.doi.org/10.7546/crabs.2021.01.10.

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Braams, B. J., D. Reiter, X. Urbain, V. Kokoouline, D. Wuenderlich, and H. K. Chung. Atomic and Molecular Data for State-Resolved Modelling of Hydrogen and Helium and Their Isotopes in Fusion Plasma (Summary Report of the Third Research Coordination Meeting). IAEA Nuclear Data Section, 2017. http://dx.doi.org/10.61092/iaea.j9ht-ffsf.

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