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Добірка наукової літератури з теми "MOLECULAR PRINCIPLE"

Автор: Grafiati
Опубліковано: 11 вересня 2023

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Статті в журналах з теми "MOLECULAR PRINCIPLE"

1

Bernasconi, M., G. L. Chiarotti, P. Focher, S. Scandolo, E. Tosatti, and M. Parrinello. "First-principle-constant pressure molecular dynamics." Journal of Physics and Chemistry of Solids 56, no. 3-4 (March 1995): 501–5. http://dx.doi.org/10.1016/0022-3697(94)00228-2.

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2

Naeim, Ihab H., J. Batle, S. Kadry, and O. Tarawneh. "Molecular Dynamics Simulations and the Landauer’s Principle." Open Systems & Information Dynamics 25, no. 02 (June 2018): 1850006. http://dx.doi.org/10.1142/s1230161218500063.

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Landauer’s principle is a fundamental link between thermodynamics and information theory, which implies that the erasure of information comes at an energetic price. In the present contribution we analyze to what extend the usual molecular dynamics (MD) simulation formalism can handle the Landauer’s bound kBT ln 2 in the simplest case of one particle treated classically. The erasure of one bit of information is performed by adiabatically varying the shape of a bistable potential in a full cycle. We will highlight the inadequacy of either the microcanonical or canonical ensemble treatments currently employed in MD simulations and propose potential solutions.
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3

Son, Joo-Hiuk. "Principle and applications of terahertz molecular imaging." Nanotechnology 24, no. 21 (April 25, 2013): 214001. http://dx.doi.org/10.1088/0957-4484/24/21/214001.

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4

Prasanna de Silva, A., and Nathan D. McClenaghan. "Proof-of-Principle of Molecular-Scale Arithmetic." Journal of the American Chemical Society 122, no. 16 (April 2000): 3965–66. http://dx.doi.org/10.1021/ja994080m.

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5

Jain, Abhinandan, In-Hee Park, and Nagarajan Vaidehi. "Equipartition Principle for Internal Coordinate Molecular Dynamics." Journal of Chemical Theory and Computation 8, no. 8 (July 26, 2012): 2581–87. http://dx.doi.org/10.1021/ct3002046.

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6

MCCONNELL, D. "C026 The principle ideas of molecular biology." Journal of the European Academy of Dermatology and Venereology 9 (September 1997): S64. http://dx.doi.org/10.1016/s0926-9959(97)89105-2.

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7

OGATA, SHIGENOBU. "First-Principle Molecular Dynamics Methods and Its Applications." NIPPON GOMU KYOKAISHI 72, no. 11 (1999): 647–52. http://dx.doi.org/10.2324/gomu.72.647.

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8

Yunusov, M. B., and R. M. Khusnutdinov. "First-Principle Molecular Dynamics Study of Methane Hydrate." Journal of Physics: Conference Series 2270, no. 1 (May 1, 2022): 012052. http://dx.doi.org/10.1088/1742-6596/2270/1/012052.

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Abstract Currently, much attention of the scientific community and the gas industry is focused on the structural, physical and thermodynamic properties of gas hydrates. This interest is explained by the fact that there is a prospect of using natural gas hydrates as a new fuel source. This article presents the results obtained during the first-principle molecular dynamic study of the thermal and electronic properties of hydrates. For hydrates of methane with cubic sI and hexagonal sH configurations, the average heat capacity Cv was computed. The densities of electronic states are studied for filled and unfilled configurations of sI and sH hydrates. The spectra of electron energy were calculated for sI hydrate, which has unfilled molecular cages. Also, for methane and ethane hydrates, the binding energies between the framework and the gas molecule are calculated.
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9

R. Kokil, Ganesh, and Prarthana V. Rewatkar. "Bioprecursor Prodrugs: Molecular Modification of the Active Principle." Mini-Reviews in Medicinal Chemistry 10, no. 14 (December 1, 2010): 1316–30. http://dx.doi.org/10.2174/138955710793564179.

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Duval, P., A. Raynaud, and C. Saulgeot. "The molecular drag pump: Principle, characteristics, and applications." Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 6, no. 3 (May 1988): 1187–91. http://dx.doi.org/10.1116/1.575674.

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Дисертації з теми "MOLECULAR PRINCIPLE"

1

Kirchhoff, Florian. "Simulation of liquid chalcogenides by first-principle molecular dynamics." Thesis, Keele University, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.339849.

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Sutcliffe, Julia H. "Quantum studies of molecular dynamics." Thesis, University of Nottingham, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.282566.

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Yasuda, Koji, and Daisuke Yamaki. "Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method." American Institute of Physics, 2004. http://hdl.handle.net/2237/8738.

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Zhang, Lei, and 張磊. "First principle calculation: current density in AC electric field." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2009. http://hub.hku.hk/bib/B43278437.

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Zhang, Lei. "First principle calculation : current density in AC electric field /." Click to view the E-thesis via HKUTO, 2009. http://sunzi.lib.hku.hk/hkuto/record/B43278437.

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6

Jou, Wen Chi. "The theoretical studies of time-correlation functions with the first principle molecular dynamics simulations on surfaces /." Tamsui : Tamkang University, Department of Chemistry, 2007. http://etds.lib.tku.edu.tw/etdservice/view_metadata?etdun=U0002-0207200714531200.

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Wild, Michael de. "Novel principle for 2D molecular self-assembly : self-intermixed monolayer phases of sub-phthalocyanine and C₆₀ on Ag(111) /." Basel : Universität Basel, 2002. http://edoc.unibas.ch/diss/DissB_6271.

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8

Afaneh, Akef. "Computational investigations of the electronic structure of molecular mercury compounds: ion-selective sensors." Springer International Publishing AG, 2012. http://hdl.handle.net/1993/30661.

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This thesis presents the basic concepts of electronic structure theory and the chemical properties of mercury. The theoretical foundation of DFT and the consequences of relativity are also introduced. The electronic structure of Hg(II) ions, [Hg(L)n(H2O)m]q (L = HO-, Cl-, HS-, S2-) has been studied. We show, in this thesis, that the charge transfer (that is calculated from the hard-soft-acid-base principle (Pearson’s principle)), the total NBO charge and the interaction energies are strongly correlated. Our studies indicate the effect of the solvent on the global electrophilicity, the charge transfer and consequently the interaction strength between Hg(II) and ligand L. The formation constants, logK, of Hg2+−complexes are calculated. The procedure that we follow in this thesis to calculate the formation constants, logK’s, are in good agreement with the extrapolated experimental values. We introduce and explain why it is important adding water molecules explicitly during the calculations of the logK. The recommended logK value of HgS is 27.2. We examined two different types of organic compounds as sensors for heavy metal ions: lumazine (Lm) and 6-thienyllumazine (TLm). We found that the simple calculation of pKa values using DFT methods and implicit solvent models failed to reproduce the experimental values. However, calculated orbital energies and gas phase acidities both indicate that the compound TLm is inherently more acidic than the parent species Lm. We demonstrate that: (1) we need to take in our consideration the population of each tautomer and conformer during the calculations of the pKa values, and (2) thienyl group has indirect effect on the acidity of the proton on N1 in the uracil ring. Last but not least, the fluorescence spectrum of the sensors (L) and their [(L)nM(H2O)m]2+ complexes (L = Lumazine (Lm) and 6-thienyllumazine (TLm) and M = Cd2+and Hg2+) are calculated using time dependent DFT (TDDFT). The results show that TDDFT is in good agreement with experimental results. This chapter provides a new concept in the design of fluorescence turn-on/off sensors that has wider applicability for other systems. Finally, we provide a summary of the works compiled in this thesis and an outlook on potential future work.
October 2015
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Yang, Qiufeng. "Separation and Properties of La₂O₃ in Molten LiF-NaF-KF Salt." Thesis, Virginia Tech, 2018. http://hdl.handle.net/10919/87058.

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Studies on nuclear technology have been ongoing since nuclear power became uniquely important to meet climate change goals while phasing out fossil fuels. Research on the fluoride salt cooled high temperature reactor (FHR), which is funded by the United States Department of Energy (DOE), has developed smoothly with the ultimate goal of a 2030 deployment. One challenge presented by FHR is that the primary coolant salt can acquire contamination from fuel failure and moisture leaking into the system. If contamination happens, it will result in a low concentration of fission products, fuel, transuranic materials and oxide impurities in the coolant. These impurities will then affect the properties of the molten salt in the long term and need to be removed without introducing new impurities. Most of the research conducted recently has focused on impurity separation in chloride molten salts. More research urgently needs to be conducted to study the impurity separation method for the fluoride molten salts. In this study, the La₂O₃-LiF-NaF-KF (La₂O₃-FLiNaK) system is used to demonstrate impurity separation in molten fluoride salt. Since lanthanum oxide needs to be dissolved in the fluoride molten salt and studies in this field are still not complete, the solubility of lanthanum oxide in FLiNaK have been measured at different temperatures to obtain the temperature-dependent solubility and understand the corresponding dissolution mechanisms first. In the solubility related experiments, Inductively Coupled Plasma Mass Spectrometry (ICP-MS) is utilized to analyze the concentration of lanthanum ions in the molten FLiNaK salt, while X-ray powder diffraction (XRD) was applied to determine the phase patterns of molten salt. Second, electrochemical experiments with tungsten and graphite as working electrodes were conducted individually to demonstrate the separation of the dissolved oxide from the salt. When the tungsten working electrode was applied, the lanthanum ions were reduced to lanthanum metal at the tungsten cathode, while the fluorine ions reacted with the tungsten anode to form tungsten fluoride. In the experiments, the production of tungsten fluoride could lead to increasing current in the cell, even overload. Moreover, theoretically, tungsten fluoride WF4 is soluble in the fluoride salt thus introducing new impurities. All these issues make tungsten not the best choice when applied to the separation of oxygen ions. Therefore, another common working electrode graphite is used. It not only has all the advantages of tungsten, but also has good performance on separation of oxygen ions. When the graphite electrode was applied, the lanthanum ions were separated in the form of lanthanum carbide (LaC₂), while the oxygen ions can be removed in the form of carbon dioxide (CO₂) or carbon monoxide (CO). In addition, only graphite was consumed during the whole separation process, which is why the graphite anode electrode is called the “sacrificial electrode”. Third, First Principle Molecular Dynamics (FPMD) simulations with Vienne Ab initio Simulation Package (VASP) was conducted to study the properties of the fluoride molten salt. In this study, the structure information and enthalpy of formation were obtained. Generally, the simulation process can be divided into four steps: (1) the simulation systems are prepared by packing ions randomly via Packmol package in the simulation cell; (2) an equilibrium calculation is performed to pre-equilibrate the systems; (3) FPMD simulations in an NVT ensemble are implemented in VASP; (4) based on the FPMD simulations results, the first peak radius and the first-shell coordination number were evaluated with partial radial distribution function (PRDF) analysis to determine the statistics of molten salt structure information, while the transport properties, e.g., the self-diffusion coefficient was calculated according to the function of mean square displacement (MSD) of time generated by the Einstein-Smoluchowshi equation. The viscosity and ionic conductivity were obtained by combining the self-distribution coefficient with the Einstein-Stokes formula and Nernst-Einstein equation.
Master of Science
With the fast development of modern society and economy, more and more energy is urgently needed to meet the growth of industry. Since the traditional energy, such as nature gas, coal, has limited storage and not sustainable, nuclear energy has attracted much attention in the past few decades. Although lots of study has been conducted by thousands of researchers which has attributed to application of nuclear power, there are still some concerns in this field, among which, impurities removal is the most difficult part. Fluoride salt cooled high temperature reactor (FHR) is one of the most promising Gen IV reactor types. As the name indicates, molten salt is the coolant to serve as the heat exchanger intermedium. In addition, it’s inevitable that fission products, i.e. lanthanum, moisture, would leak into the coolant pipe, thus affect the molten salt properties, even degrade reactor performance, therefore, those impurities must be removed without introducing new impurities. In this study, the La₂O₃-LiF-NaF-KF (La₂O₃-FLiNaK) system is used to demonstrate impurity separation into molten fluoride salt. First, solubility of lanthanum oxide in FLiNaK has been measured at different temperatures to understand its dissolution mechanisms. Then, electrochemical experiments with tungsten and graphite as working electrodes were conducted individually to demonstrate the separation of the dissolved oxide from the salt. It has been concluded that tungsten performed well to separate La3+, while failed in the separation of O2-. However, graphite working electrode has succeeded in the removal of La³⁺ and O²⁻. Finally, molecular dynamic simulation with first principle was also conducted to further understand the local structure and heat of formation in the molten FLiNaK and La₂O₃-FLiNaK salt.
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10

Batisteti, Caroline Belotto [UNESP]. "Os estudos de Avery, Macleod e Mccarty e a idéia do DNA como responsável pela hereditariedade: interpretações historiográficas e apontamentos para o ensino de biologia." Universidade Estadual Paulista (UNESP), 2010. http://hdl.handle.net/11449/90888.

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Made available in DSpace on 2014-06-11T19:24:48Z (GMT). No. of bitstreams: 0 Previous issue date: 2010-06-21Bitstream added on 2014-06-13T20:47:36Z : No. of bitstreams: 1 batisteti_cb_me_bauru.pdf: 1763835 bytes, checksum: b1d81aba47e6557794f48e7529ae38ea (MD5)
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
Um dos momentos históricos interessantes no estabelecimento da Biologia Molecular diz respeito às pesquisas realizadas por Avery, MacLeod e McCarty, que indicaram que a natureza química do princípio transformante bacteriano era o DNA. A nosso ver, esse episódio pode ser explorado do ponto de vista histórico, e assim fornecer elementos relevantes para o Ensino de Ciências. Em relação à perspectiva histórica, embora os estudos de Avery e colaboradores sejam atualmente considerados referência no estabelecimento de relações entre DNA e hereditariedade, há na literatura apontamentos sobre a provável não aceitação imediata desses pela comunidade científica da época (1944). Assim, o objetivo da presente pesquisa foi investigar, por meio da análise de fontes primárias, como artigos, documentos e correspondências que envolvem Avery e colaboradores, os motivos para a resistência inicial aos resultados de seus trabalhos. Dentre as razões levantadas, podemos mencionar dúvidas de cunho técnico, que indicavam a presença de proteínas nos preparados utilizados por Avery e colaboradores, a suposta timidez de Avery e a idéia de sua proposta ter sido cientificamente prematura. Outra razão, que aparentemente, abrange um maior número de aspectos envolvidos no processo de construção do conhecimento em questão, refere-se à hipótese de que a idéia do DNA como responsável pela hereditariedade encontrou dificuldades em ser aceita, pois, foi produzida e apresentada inicialmente fora da área de domínio da temática de interesse, no caso, a Genética. Acerca da utilização do episódio histórico em questão no Ensino, essa se justifica, pois possibilita a observação de diversos elementos que caracterizam e estão envolvidos na produção científica, como por exemplo: implicações metodológicas, subjetividade dos indivíduos, coletividade...
One of the interesting historical moment on the establishment of Molecular Biology is related to Avery, MacLeod and McCarty’s research, which indicated that the chemical nature of the transforming principle in bacteria was DNA. In our view, this episode can be explored from a historical perspective, and thus provide relevant information to the Teaching of Science. Regarding the historical perspective, although Avery and his colleague’s studies are now considered landmark in the establishment of relations between DNA and heredity, in literature there are notes on the probable immediate rejection of this by the scientific community of that time (1944). The objective of this research was to investigate, through analysis of primary sources such as articles, documents and correspondence involving Avery and his colleagues, the reasons for the initial resistance to the results of their work. Among the reasons raised, we can mention technical-doubt, which indicated the presence of protein in the preparations used by Avery and his colleagues, the alleged Avery’s timidity and the idea of his proposal was scientifically premature. Another reason, which apparently includes a greater number of issues involved in building the knowledge in discussion, refers to the hypothesis that the idea of DNA as responsible for heredity found difficulties to be accepted, because it was produced and presented initially outside of Genetics field. As far as use of the referred historical episode in Education or in Teaching of Biology, this is justified because it enables the observation of several elements that characterize and are involved in scientific research, such as: methodological implications, the subjectivity of individuals, collective production of knowledge, social influences (hostility), the impact of the journal in which they release a specific publication, ... (Complete abstract, click electronic access below)
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Книги з теми "MOLECULAR PRINCIPLE"

1

Jean-Paul, Behr, ed. The lock-and-key principle: The state of the art--100 years on. Chichester [England]: Wiley, 1994.

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2

Singh, R. K. Molecular plant breeding: Principle, method and application. Houston, Texas: Studium Press, 2010.

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3

Center, Goddard Space Flight, ed. A far-wing line shape theory which satisfies the detailed balance principle. [Greenbelt, Md.]: NASA Goddard Space Flight Center, 1995.

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4

Killeen, Anthony A. Principles of molecular pathology. Totowa, N.J: Humana Press, 2004.

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5

Principles of molecular pathology. Totowa, N.J: Humana Press, 2004.

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6

Killeen, Anthony A. Principles of molecular pathology. Totowa, N.J: Humana Press, 2004.

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7

D, Försterling H., ed. Principles of physical chemistry: Understanding molecules, molecular assemblies, supramolecular machines. Chichester: Wiley, 2000.

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8

Molecular physics: Theoretical principles and experimental methods. Weinheim: Wiley-VCH, 2005.

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9

1954-, Runge Marschall Stevens, and Patterson Cam, eds. Principles of molecular cardiology. Totowa, N.J: Humana Press, 2005.

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Principles of molecular virology. Burlington, Mass: Academic Press, 2012.

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Частини книг з теми "MOLECULAR PRINCIPLE"

1

Miller, Jeffrey E. "Immunoglobulin and T Cell Receptor Gene Rearrangement: Principle." In Molecular Genetic Pathology, 825–56. New York, NY: Springer New York, 2012. http://dx.doi.org/10.1007/978-1-4614-4800-6_30.

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Ottova, A., and H. T. Tien. "The Lipid Bilayer Principle and Molecular Electronics." In Molecular Electronics: Bio-sensors and Bio-computers, 197–225. Dordrecht: Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-010-0141-0_6.

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3

Rambidi, Nicholas G. "Self-Organization: A Common Principle of Information Processing by Distributed Dynamic Systems." In Molecular Computing, 167–84. Vienna: Springer Vienna, 2014. http://dx.doi.org/10.1007/978-3-211-99699-7_6.

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4

Takiue, Takanori, Yoshimune Nonomura, and Syuji Fujii. "The Principle and Physical Chemistry of Soft Interface." In Molecular Soft-Interface Science, 3–25. Tokyo: Springer Japan, 2019. http://dx.doi.org/10.1007/978-4-431-56877-3_1.

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5

DeKieviet, M., D. Dubbers, S. Hafner, and F. Lang. "Atomic Beam Spin Echo. Principle and Surface Science Application." In Atomic and Molecular Beams, 161–74. Berlin, Heidelberg: Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/978-3-642-56800-8_10.

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6

Ji, Sungchul. "The Knowledge Uncertainty Principle in Biomedical Sciences." In Molecular Theory of the Living Cell, 621–31. New York, NY: Springer New York, 2011. http://dx.doi.org/10.1007/978-1-4614-2152-8_20.

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7

Uehara, K., M. Ishitobi, T. Oda, and Y. Hiwatari. "First-principle molecular dynamics calculation of selenium clusters." In Small Particles and Inorganic Clusters, 472–75. Berlin, Heidelberg: Springer Berlin Heidelberg, 1997. http://dx.doi.org/10.1007/978-3-642-60854-4_112.

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Cancès, Eric. "Introduction to First-Principle Simulation of Molecular Systems." In Computational Mathematics, Numerical Analysis and Applications, 61–106. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-49631-3_2.

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Michalak, Artur, and Tom Ziegler. "Modeling Chemical Reactions with First-Principle Molecular Dynamics." In Challenges and Advances in Computational Chemistry and Physics, 225–74. Dordrecht: Springer Netherlands, 2007. http://dx.doi.org/10.1007/1-4020-5372-x_4.

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Schneider, Thomas D. "Some Lessons for Molecular Biology from Information Theory." In Entropy Measures, Maximum Entropy Principle and Emerging Applications, 229–37. Berlin, Heidelberg: Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/978-3-540-36212-8_12.

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Тези доповідей конференцій з теми "MOLECULAR PRINCIPLE"

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Ye, Bing-Gang, and You Ling. "Principle and Realization of Nano-Molecular Probe in Molecular Imaging Technologies." In 2009 3rd International Conference on Bioinformatics and Biomedical Engineering (iCBBE). IEEE, 2009. http://dx.doi.org/10.1109/icbbe.2009.5163246.

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Kondo, Yasushi. "LIQUID-STATE NMR QUANTUM COMPUTER: WORKING PRINCIPLE AND SOME EXAMPLES." In Molecular Realizations of Quantum Computing 2007. WORLD SCIENTIFIC, 2009. http://dx.doi.org/10.1142/9789812838681_0001.

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Turco, Alessandro, Daniele Passerone, Franco Cardin, B. G. Sidharth, F. Honsell, O. Mansutti, K. Sreenivasan, and A. De Angelis. "Tonelli Principle: finite reduction and fixed energy Molecular Dynamics trajectories." In FRONTIERS OF FUNDAMENTAL AND COMPUTATIONAL PHYSICS: 9th International Symposium. AIP, 2008. http://dx.doi.org/10.1063/1.2947680.

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4

Shi, Qin, Shourong Wang, Anping Qiu, Yishen Xu, and Xunsheng Ji. "Design Principle of Suspension of MEMS Gyroscope." In 2006 1st IEEE International Conference on Nano/Micro Engineered and Molecular Systems. IEEE, 2006. http://dx.doi.org/10.1109/nems.2006.334695.

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5

Vo-Dinh, T., and D. L. Stokes. "SERODS: A New Principle for High-Density Optical Data Storage." In Optical Data Storage. Washington, D.C.: Optica Publishing Group, 1994. http://dx.doi.org/10.1364/ods.1994.tud1.

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SERODS is a new technology for high-density optical disk storage based on the surface-enhanced Raman effect.(1) The SERODS technology is based on the principle that the enhanced light-emitting properties of certain molecules embedded in an optical medium can be altered at the molecular level to store information. When they are close to a rough metal surface, certain molecules emit a strongly enhanced light called surface-enhance Raman light which is characteristic of their vibrations. Normal Raman signals are generally very weak and cannot be easily detected. The enhanced emission is due to the Surface-Enhanced Raman Scattering (SERS) effect, which can enhance the Raman signal up to 108 times.
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6

Jin, Lei, Liang S. Qiang, Ying Xie, and Hong G. Fu. "First-principle Calculations of Optical Properties of LiNbO3." In 2006 1st IEEE International Conference on Nano/Micro Engineered and Molecular Systems. IEEE, 2006. http://dx.doi.org/10.1109/nems.2006.334666.

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7

Chisolm, Eric D., Scott D. Crockett, M. Sam Shaw, Mark Elert, Michael D. Furnish, William W. Anderson, William G. Proud, and William T. Butler. "SHOCK HUGONIOTS OF MOLECULAR LIQUIDS AND THE PRINCIPLE OF CORRESPONDING STATES." In SHOCK COMPRESSION OF CONDENSED MATTER 2009: Proceedings of the American Physical Society Topical Group on Shock Compression of Condensed Matter. AIP, 2009. http://dx.doi.org/10.1063/1.3295199.

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8

Loomis, Ryan, Anthony Remijan, Samantha Blair, Chelen Johnson, and Amy Robertson. "INVESTIGATING THE "MINIMUM ENERGY PRINCIPLE" IN SEARCHES FOR NEW MOLECULAR SPECIES - THE CASE OF H2C3O ISOMERS." In 69th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.wf15.

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9

Bernet, Stefan, Alois Renn, Bern Kohler, and Urs P. Wild. "Molecular Computing: Parallel Binary Additions." In Spectral Hole-Burning and Luminescence Line Narrowing: Science and Applications. Washington, D.C.: Optica Publishing Group, 1992. http://dx.doi.org/10.1364/shbl.1992.thb3.

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Recently experiments have been reported in which logical operations were performed using electric field induced interferences of holograms stored in persistent spectral hole-burning media [1,2]. In principle, the logical operations AND and XOR are sufficient to realize a binary computer [3]. Here a ripple carry full adder [3] for the parallel addition of two sets of 400 binary coded 4-bit numbers is experimentally demonstrated.
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10

Sivov, I. G., and I. S. Firsov. "FLECK QUANTIFICATION OF THE NUMBER OF INFECTIOUS SARS-COV-2 CORONAVIRUS PARTICLES." In Molecular Diagnostics and Biosafety. Federal Budget Institute of Science 'Central Research Institute for Epidemiology', 2020. http://dx.doi.org/10.36233/978-5-9900432-9-9-173.

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The principle of obtaining sensors for detecting infectious particles of RNA viruses in samples was proposed for the diagnosis of infectious particles SARS-CoV-2. Previously, the similar sensor pattern was successfully applied in relation to the hepatitis C virus. It was founded that the ratio of the RNA titer, determined in the RT-PCR reaction in Real Time mode, refers to the number of infectious («shine») centers formed on the cell sensor culture, approximately as 100: 1, in the «coronavirus-positive» sample.
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Звіти організацій з теми "MOLECULAR PRINCIPLE"

1

Martinez, Melissa. Lab Basics: Mini Centrifuges. ConductScience, June 2022. http://dx.doi.org/10.55157/cs20220601.

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Mini centrifuges are compact benchtop centrifuges designed to meet the centrifugation needs of laboratories with limited space. Primarily used for quick spin-downs, they are particularly suitable for microfuge and PCR tubes. Operating on the principle of sedimentation, mini centrifuges separate molecular lab samples based on density. They find applications in various fields like environmental, chemical, molecular biology, and biomedical research, including mixing PCR master mix and microfiltration. Despite their advantages of space efficiency and ease of use, they are not well-suited for high-output labs due to their small to medium output yield.
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2

Gygi, Francois, Giulia Galli, and Eric Schwegler. High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling. Office of Scientific and Technical Information (OSTI), December 2017. http://dx.doi.org/10.2172/1410963.

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3

Bhatia, Harsh, Attila Gyulassy, Mitchell Ong, Vincenzo Lordi, Erik Draeger, John Pask, Valerio Pascucci, and Peer Timo Bremer. Understanding Lithium Solvation and Diffusion through Topological Analysis of First-Principles Molecular Dynamics. Office of Scientific and Technical Information (OSTI), September 2016. http://dx.doi.org/10.2172/1331475.

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4

Ivanov, Aleksandr, Sadananda Das, Vyacheslav Bryantsev, Costas Tsouris, Austin Ladshaw, and Sotira Yiacoumi. Predicting Selectivity of Uranium vs. Vanadium from First Principles: Complete Molecular Design and Adsorption Modeling. Office of Scientific and Technical Information (OSTI), July 2017. http://dx.doi.org/10.2172/1454410.

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5

Gygi, F., E. Draeger, B. de Supinski, R. Yates, F. Franchetti, S. Kral, J. Lorenz, C. Ueberhueber, J. Gunnels, and J. Sexton. Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code. Office of Scientific and Technical Information (OSTI), January 2006. http://dx.doi.org/10.2172/883590.

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6

Freitag, Mark A. From First Principles: The Application of Quantum Mechanics to Complex Molecules and Solvated Systems. Office of Scientific and Technical Information (OSTI), December 2001. http://dx.doi.org/10.2172/803098.

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7

Diebold, Ulrike. Towards a Molecular Scale Understanding of Surface Chemistry and Photocatalysis on Metal Oxides: Surface Science Experiments and First Principles Theory. Office of Scientific and Technical Information (OSTI), January 2015. http://dx.doi.org/10.2172/1168810.

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8

Sorescu, Dan C., Jerry A. Boatz, and Donald L. Thompson. First Principles Calculation of the Chemisorption Properties of Nitro-Containing Molecules on the Al(111) Surface (Multiscale Simulations of High Energy Density Materials Challenge Project). Fort Belvoir, VA: Defense Technical Information Center, May 2002. http://dx.doi.org/10.21236/ada410776.

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9

Murray, Chris, Keith Williams, Norrie Millar, Monty Nero, Amy O'Brien, and Damon Herd. A New Palingenesis. University of Dundee, November 2022. http://dx.doi.org/10.20933/100001273.

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Robert Duncan Milne (1844-99), from Cupar, Fife, was a pioneering author of science fiction stories, most of which appeared in San Francisco’s Argonaut magazine in the 1880s and ’90s. SF historian Sam Moskowitz credits Milne with being the first full-time SF writer, and his contribution to the genre is arguably greater than anyone else including Stevenson and Conan Doyle, yet it has all but disappeared into oblivion. Milne was fascinated by science. He drew on the work of Scottish physicists and inventors such as James Clark Maxwell and Alexander Graham Bell into the possibilities of electromagnetic forces and new communications media to overcome distances in space and time. Milne wrote about visual time-travelling long before H.G. Wells. He foresaw virtual ‘tele-presencing’, remote surveillance, mobile phones and worldwide satellite communications – not to mention climate change, scientific terrorism and drone warfare, cryogenics and molecular reengineering. Milne also wrote on alien life forms, artificial immortality, identity theft and personality exchange, lost worlds and the rediscovery of extinct species. ‘A New Palingenesis’, originally published in The Argonaut on July 7th 1883, and adapted in this comic, is a secular version of the resurrection myth. Mary Shelley was the first scientiser of the occult to rework the supernatural idea of reanimating the dead through the mysterious powers of electricity in Frankenstein (1818). In Milne’s story, in which Doctor S- dissolves his terminally ill wife’s body in order to bring her back to life in restored health, is a striking, further modernisation of Frankenstein, to reflect late-nineteenth century interest in electromagnetic science and spiritualism. In particular, it is a retelling of Shelley’s narrative strand about Frankenstein’s aborted attempt to shape a female mate for his creature, but also his misogynistic ambition to bypass the sexual principle in reproducing life altogether. By doing so, Milne interfused Shelley’s updating of the Promethean myth with others. ‘A New Palingenesis’ is also a version of Pygmalion and his male-ordered, wish-fulfilling desire to animate his idealised female sculpture, Galatea from Ovid’s Metamorphoses, perhaps giving a positive twist to Orpheus’s attempt to bring his corpse-bride Eurydice back from the underworld as well? With its basis in spiritualist ideas about the soul as a kind of electrical intelligence, detachable from the body but a material entity nonetheless, Doctor S- treats his wife as an ‘intelligent battery’. He is thus able to preserve her personality after death and renew her body simultaneously because that captured electrical intelligence also carries a DNA-like code for rebuilding the individual organism itself from its chemical constituents. The descriptions of the experiment and the body’s gradual re-materialisation are among Milne’s most visually impressive, anticipating the X-raylike anatomisation and reversal of Griffin’s disappearance process in Wells’s The Invisible Man (1897). In the context of the 1880s, it must have been a compelling scientisation of the paranormal, combining highly technical descriptions of the Doctor’s system of electrically linked glass coffins with ghostly imagery. It is both dramatic and highly visual, even cinematic in its descriptions, and is here brought to life in the form of a comic.
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10

McCarthy, Noel, Eileen Taylor, Martin Maiden, Alison Cody, Melissa Jansen van Rensburg, Margaret Varga, Sophie Hedges, et al. Enhanced molecular-based (MLST/whole genome) surveillance and source attribution of Campylobacter infections in the UK. Food Standards Agency, July 2021. http://dx.doi.org/10.46756/sci.fsa.ksj135.

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This human campylobacteriosis sentinel surveillance project was based at two sites in Oxfordshire and North East England chosen (i) to be representative of the English population on the Office for National Statistics urban-rural classification and (ii) to provide continuity with genetic surveillance started in Oxfordshire in October 2003. Between October 2015 and September 2018 epidemiological questionnaires and genome sequencing of isolates from human cases was accompanied by sampling and genome sequencing of isolates from possible food animal sources. The principal aim was to estimate the contributions of the main sources of human infection and to identify any changes over time. An extension to the project focussed on antimicrobial resistance in study isolates and older archived isolates. These older isolates were from earlier years at the Oxfordshire site and the earliest available coherent set of isolates from the national archive at Public Health England (1997/8). The aim of this additional work was to analyse the emergence of the antimicrobial resistance that is now present among human isolates and to describe and compare antimicrobial resistance in recent food animal isolates. Having identified the presence of bias in population genetic attribution, and that this was not addressed in the published literature, this study developed an approach to adjust for bias in population genetic attribution, and an alternative approach to attribution using sentinel types. Using these approaches the study estimated that approximately 70% of Campylobacter jejuni and just under 50% of C. coli infection in our sample was linked to the chicken source and that this was relatively stable over time. Ruminants were identified as the second most common source for C. jejuni and the most common for C. coli where there was also some evidence for pig as a source although less common than ruminant or chicken. These genomic attributions of themselves make no inference on routes of transmission. However, those infected with isolates genetically typical of chicken origin were substantially more likely to have eaten chicken than those infected with ruminant types. Consumption of lamb’s liver was very strongly associated with infection by a strain genetically typical of a ruminant source. These findings support consumption of these foods as being important in the transmission of these infections and highlight a potentially important role for lamb’s liver consumption as a source of Campylobacter infection. Antimicrobial resistance was predicted from genomic data using a pipeline validated by Public Health England and using BIGSdb software. In C. jejuni this showed a nine-fold increase in resistance to fluoroquinolones from 1997 to 2018. Tetracycline resistance was also common, with higher initial resistance (1997) and less substantial change over time. Resistance to aminoglycosides or macrolides remained low in human cases across all time periods. Among C. jejuni food animal isolates, fluoroquinolone resistance was common among isolates from chicken and substantially less common among ruminants, ducks or pigs. Tetracycline resistance was common across chicken, duck and pig but lower among ruminant origin isolates. In C. coli resistance to all four antimicrobial classes rose from low levels in 1997. The fluoroquinolone rise appears to have levelled off earlier and among animals, levels are high in duck as well as chicken isolates, although based on small sample sizes, macrolide and aminoglycoside resistance, was substantially higher than for C. jejuni among humans and highest among pig origin isolates. Tetracycline resistance is high in isolates from pigs and the very small sample from ducks. Antibiotic use following diagnosis was relatively high (43.4%) among respondents in the human surveillance study. Moreover, it varied substantially across sites and was highest among non-elderly adults compared to older adults or children suggesting opportunities for improved antimicrobial stewardship. The study also found evidence for stable lineages over time across human and source animal species as well as some tighter genomic clusters that may represent outbreaks. The genomic dataset will allow extensive further work beyond the specific goals of the study. This has been made accessible on the web, with access supported by data visualisation tools.
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