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Готові списки джерел за темами / Molecular Charge

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Добірка наукової літератури з теми "Molecular Charge"

Автор: Grafiati

Опубліковано: 6 вересня 2023

Оновлено: 25 липня 2025

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Статті в журналах з теми "Molecular Charge"

1

Zhu, Xin, Xiao Jie Li, Yang Liu, Xi Shan Guo, and Yin Fei Zheng. "Numerical Study of Single Molecular Charge Sensing by FET-Integrated Nanopore Biosensor." Materials Science Forum 1058 (April 5, 2022): 99–104. http://dx.doi.org/10.4028/p-8kmke2.

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This report studies the charge-based sensing modality of FET-embedded nanopore biosensors through FEM simulation. PNP equation is solved to analyze the mirror charge introduced by charged biomolecule while threading through the nanopore-FET sensor. Negative and positive charged molecules are analyzed respectively. Obvious local potential change induced by the presenting of charged molecules nearby is observed. In addition, the transport-induced descreening effect is observed under intensive bias, which might explain the capability of charge sensing even under high concentrations such as 1 M fo

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2

Klumpp, Douglas A. "Molecular rearrangements of superelectrophiles." Beilstein Journal of Organic Chemistry 7 (March 23, 2011): 346–63. http://dx.doi.org/10.3762/bjoc.7.45.

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Superelectrophiles are multiply charged cationic species (dications, trications, etc.) which are characterized by their reactions with weak nucleophiles. These reactive intermediates may also undergo a wide variety of rearrangement-type reactions. Superelectrophilic rearrangements are often driven by charge–charge repulsive effects, as these densely charged ions react so as to maximize the distances between charge centers. These rearrangements involve reaction steps similar to monocationic rearrangements, such as alkyl group shifts, Wagner–Meerwein shifts, hydride shifts, ring opening reaction

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3

Hinze, Juergen, F. Biegler-Konig, and A. G. Lowe. "Molecular charge density analysis." Canadian Journal of Chemistry 74, no. 6 (1996): 1049–53. http://dx.doi.org/10.1139/v96-117.

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It is proposed to analyse the first-order reduced density matrix of a molecular wave function in terms of the first-order reduced density matrices of different states of the constituent atoms. With this an unambiguous partitioning of the molecular charge distribution in terms of the atomic charge distributions is obtained. Simple practical formulae are derived, such that in many ab initio molecular wave function calculations the analysis proposed can be carried out routinely. The results obtained should be useful for the interpretation of molecular wave functions in terms of their atomic const

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4

Alavi, Ali, Luis J. Alvarez, Stephen R. Elliott, and Ian R. McDonald. "Charge-transfer molecular dynamics." Philosophical Magazine B 65, no. 3 (1992): 489–500. http://dx.doi.org/10.1080/13642819208207645.

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5

Strohriegl, P., and J. V. Grazulevicius. "Charge-Transporting Molecular Glasses." Advanced Materials 14, no. 20 (2002): 1439–52. http://dx.doi.org/10.1002/1521-4095(20021016)14:20<1439::aid-adma1439>3.0.co;2-h.

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6

Wörner, Hans Jakob, Christopher A. Arrell, Natalie Banerji, et al. "Charge migration and charge transfer in molecular systems." Structural Dynamics 4, no. 6 (2017): 061508. http://dx.doi.org/10.1063/1.4996505.

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7

Matsubara, Masahiko, and Carlo Massobrio. "An Extensive Study of Charge Effects in Silicon Doped Heterofullerenes." Solid State Phenomena 129 (November 2007): 95–103. http://dx.doi.org/10.4028/www.scientific.net/ssp.129.95.

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We present an analysis of charge effects on the highly silicon doped heterofullerenes C30Si30. Structural and electronic properties are investigated by the inclusion of an extra pos- itive and negative charge in the neutral system. The calculations are performed based on the framework of Car-Parrinello molecular dynamics within the spin density version of density functional theory. Structural properties are not significantly affected by adding to or extracting from the C30Si30 heterofullerene one electron. However, the change of charge states has some ef- fects on the electronic properties of

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8

Furuhashi, Osamu, Tohru Kinugawa, Nobuyuki Nakamura, Suomi Masuda, Chikashi Yamada, and Shunsuke Ohtani. "Doubly Charged Molecular Ions Studied by Double Charge Transfer Spectroscopy." Journal of the Chinese Chemical Society 48, no. 3 (2001): 531–34. http://dx.doi.org/10.1002/jccs.200100080.

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9

Hersam, M. C., and R. G. Reifenberger. "Charge Transport through Molecular Junctions." MRS Bulletin 29, no. 6 (2004): 385–90. http://dx.doi.org/10.1557/mrs2004.120.

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AbstractIn conventional solid-state electronic devices, junctions and interfaces play a significant if not dominant role in controlling charge transport. Although the emerging field of molecular electronics often focuses on the properties of the molecule in the design and understanding of device behavior, the effects of interfaces and junctions are often of comparable importance. This article explores recent work in the study of metal–molecule–metal and semiconductor–molecule–metal junctions. Specific issues include the mixing of discrete molecular levels with the metal continuum, charge trans

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10

Hopper, A. K. "MOLECULAR BIOLOGY:Nuclear Functions Charge Ahead." Science 282, no. 5396 (1998): 2003–4. http://dx.doi.org/10.1126/science.282.5396.2003.

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Дисертації з теми "Molecular Charge"

1

Renfrow, Steven N. (Steven Neal). "Charge State Distributions in Molecular Dissociation." Thesis, University of North Texas, 1998. https://digital.library.unt.edu/ark:/67531/metadc278340/.

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2

Smith, P. E. "Charge calculations in molecular mechanics." Thesis, University of Liverpool, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.233873.

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3

Latt, Kyaw Zin. "Manipulation of Molecular Charge Density Waves and Molecular Transport Systems." Ohio University / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1557418915977344.

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4

Tylleman, Benoît. "Molecular engineering of anthradithiophenes for charge transport." Doctoral thesis, Universite Libre de Bruxelles, 2012. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209650.

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L’électronique organique est un nouveau domaine de recherche qui combine les propriétés électriques de l’électronique avec les propriétés mécanique des matériaux organiques. De nouvelles applications telles que des écrans flexibles, de l’éclairage de surface ou des cellules photovoltaïques flexibles, qui ne sont pas possible avec l’électronique basée sur le silicium, sont envisagées. Les semi-conducteurs organiques sont les matériaux clés de ces dispositifs électroniques. Pour le design moléculaire, deux paramètres doivent être optimisés :l’énergie de réorganisation qui doit être minimisée et

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5

Ghassemizadeh, Reyhaneh [Verfasser], and Michael [Akademischer Betreuer] Walter. "Ab initio study on molecular charge transport and conformational analysis of organic molecules." Freiburg : Universität, 2019. http://d-nb.info/1190560429/34.

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6

Goryaynov, Alexander G. "Molecular Size and Charge Effects on Nucleocytoplasmic Transport Studied By Single-Molecule Microscopy." Bowling Green State University / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1357278635.

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7

Bennett, M. A. "Charge exchange between light ions." Thesis, University of Newcastle Upon Tyne, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.355835.

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8

Hudson, B. D. "Charge calculations : Theory and applications." Thesis, University of Liverpool, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.372697.

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9

Fonari, Alexandr. "Theoretical description of charge-transport and charge-generation parameters in single-component and bimolecular charge-transfer organic semiconductors." Diss., Georgia Institute of Technology, 2015. http://hdl.handle.net/1853/54323.

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In this dissertation, we employ a number of computational methods, including Ab Initio, Density Functional Theory, and Molecular Dynamics simulations to investigate key microscopic parameters that govern charge-transport and charge-generation in single-component and bimolecular charge-transfer organic semiconductors. First, electronic (transfer integrals, bandwidths, effective masses) and electron-phonon couplings of single-component organic semiconductors are discussed. In particular, we evaluate microscopic charge-transport parameters in a series of nonlinear acenes with extended pi-conjuga

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10

Stires, John C. "Charge transfer complexes in molecular electronics : approaching metallic conduction /." Diss., Connect to a 24 p. preview or request complete full text in PDF formate. Access restricted to UC campuses, 2007. http://wwwlib.umi.com/cr/ucsd/fullcit?p3250672.

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Книги з теми "Molecular Charge"

1

May, Volkhard. Charge and energy transfer dynamics in molecular systems. 3rd ed. Wiley-VCH, 2011.

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2

Siebbeles, Laurens D. A., and Ferdinand C. Grozema, eds. Charge and Exciton Transport through Molecular Wires. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527633074.

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3

Siebbeles, Laurens D. A., and Ferdinand Cornelius Grozema. Charge and exciton transport through molecular wires. Wiley-VCH, 2010.

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4

Miniewicz, Andrazej. Search for molecular-ionic and molecular crystals exhibiting ferroelectric and electrooptic properties. Wydawnictwo Politechniki Wrocławskiej, 1990.

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5

May, Volkhard, and Oliver Kühn. Charge and Energy Transfer Dynamics in Molecular Systems. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527633791.

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6

Oliver, Kühn, ed. Charge and energy transfer dynamics in molecular systems. 3rd ed. Wiley-VCH, 2011.

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7

Oliver, Kühn, ed. Charge and energy transfer dynamics in molecular systems. 2nd ed. Wiley-VCH, 2004.

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8

Tan, Shu Fen. Molecular Electronic Control Over Tunneling Charge Transfer Plasmons Modes. Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-10-8803-2.

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9

A, Nicolini Claudio, ed. Biophysics of electron transfer and molecular bioelectronics. Plenum Press, 1998.

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10

Morales, Wilfredo. Formation of high molecular weight products from benzene during boundary lubrication. NASA, 1985.

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Частини книг з теми "Molecular Charge"

1

Ward, Michael D. "Charge-Assisted Hydrogen-Bonded Networks." In Molecular Networks. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/430_2008_10.

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2

Peters, Nils, Martin Dichgans, Sankar Surendran, et al. "CHARGE Syndrome." In Encyclopedia of Molecular Mechanisms of Disease. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-29676-8_316.

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3

Peters, Nils, Martin Dichgans, Sankar Surendran, et al. "CHARGE Association." In Encyclopedia of Molecular Mechanisms of Disease. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-29676-8_7575.

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4

Grozema, Ferdinand C., and Laurens D. A. Siebbeles. "Introduction: Molecular Electronics and Molecular Wires." In Charge and Exciton Transport through Molecular Wires. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527633074.ch1.

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5

Ishii, Hiroyuki. "Charge Transport Simulations for Organic Semiconductors." In Molecular Technology. Wiley-VCH Verlag GmbH & Co. KGaA, 2019. http://dx.doi.org/10.1002/9783527823987.vol1_c1.

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6

Zhu, Tianyu, Troy Van Voorhis, and Piotr de Silva. "Charge Transfer in Molecular Materials." In Handbook of Materials Modeling. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-319-44677-6_7.

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7

Zhu, Tianyu, Troy Van Voorhis, and Piotr de Silva. "Charge Transfer in Molecular Materials." In Handbook of Materials Modeling. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-42913-7_7-1.

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8

Schweiker, Katrina L., and George I. Makhatadze. "Protein Stabilization by the Rational Design of Surface Charge–Charge Interactions." In Methods in Molecular Biology. Humana Press, 2008. http://dx.doi.org/10.1007/978-1-59745-367-7_11.

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9

Heil, T. G. "Astrophysically Important Charge Transfer Reactions, Recent Theoretical Results." In Molecular Astrophysics. Springer Netherlands, 1985. http://dx.doi.org/10.1007/978-94-009-5432-8_50.

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10

Wielopolski, Mateusz, Dirk M. Guldi, Timothy Clark, and Nazario Martín. "Charge Transport through Molecules: Organic Nanocables for Molecular Electronics." In Charge and Exciton Transport through Molecular Wires. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527633074.ch6.

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Тези доповідей конференцій з теми "Molecular Charge"

1

Rahaman, Mohammad Istiaque, Gergo P. Szakmany, Alexei O. Orlov, and Gregory L. Snider. "Charge Detection Towards the Readout of Bistable Charge States in Molecular QCA." In 2024 IEEE 24th International Conference on Nanotechnology (NANO). IEEE, 2024. http://dx.doi.org/10.1109/nano61778.2024.10628835.

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2

Listo, Roberto, Federico Ravera, Giuliana Beretta, Yuri Ardesi, Gianluca Piccinini, and Mariagrazia Graziano. "Unveiling Charge Dynamics in Molecular Field-Coupled Nanocomputing." In 2024 IEEE 24th International Conference on Nanotechnology (NANO). IEEE, 2024. http://dx.doi.org/10.1109/nano61778.2024.10628616.

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3

Costa, Rogério F., Antônio S. N. Aguiar, Igor D. Borges, et al. "The influence of Chloride Shift Position on hydroxychlorochalcone." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202037.

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This work describes molecular structures of chalcones 2'-Hydroxy-4',6'-dimethyl-2-chlorochalcone and 2'-Hydroxy-4',6'-dimethyl-4-chlorochalcone and overlap of these structures in order to detect the change in planarity. The Hirshfeld Surface analysis to investigate when the position of the atom the chlorine in the aromatic ring is changed and how does this change influence in the properties of the organic compound. The geometric molecular were obtained through the DFT/M06-2X/6-311++G(2d, 2p) theory level. Frontier Molecular Orbital, NBO and MEP map were determined, in order to observe the info

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4

Xu, Dongyan, Deyu Li, and Yongsheng Leng. "Molecular Dynamics Simulations of Water and Ion Structures Near Charged Surfaces." In ASME 2007 International Mechanical Engineering Congress and Exposition. ASMEDC, 2007. http://dx.doi.org/10.1115/imece2007-42536.

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Extensive research has been devoted to nanofluidics in the past decade because of its potential applications in single molecule sensing and manipulations. Fundamental studies have attracted significant attention in this research field since the success of nanofluidic devices depends on a thorough understanding of the fluidic, ionic, and molecular behavior in highly confined nano-environments. In this paper, we report on molecular dynamics simulations of the effect of surface charge densities on the ion distribution and the water density profile close to a charged surface. We demonstrate that s

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5

Cunningham, Ethan, Martin Beyer, Milan Oncak, and Christian van der Linde. "PHOTOINDUCED CHARGE TRANSFER PROCESSES." In 2021 International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.fj10.

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6

Banerjee, Soumik, Sohail Murad, and Ishwar K. Puri. "Carbon Nanotubes as Nano-Pumps: A Molecular Dynamics Investigation." In ASME 4th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2006. http://dx.doi.org/10.1115/icnmm2006-96206.

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This paper focuses on the use of carbon nanotubes (CNT) for ion separation and encapsulation from a solution containing both positive and negatively charged ions. Metal ion separation from drinking water or during material processing applications can be an important issue. We use molecular dynamics simulations to demonstrate that a pair of carbon nanotubes with patterned positive and negative charges can form the basis of an effective device for the separation or encapsulation of ions. We consider three different charge patterns: i) Electrodes, where all the atoms of a CNT are charged with a f

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7

Shirota, Yasuhiko, Kenji Okumoto, Hitoshi Ohishi, et al. "Charge transport in amorphous molecular materials." In Optics & Photonics 2005, edited by Zakya H. Kafafi and Paul A. Lane. SPIE, 2005. http://dx.doi.org/10.1117/12.620255.

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Shirota, Yasuhiko, Satoyuki Nomura, and Hiroshi Kageyama. "Charge transport in amorphous molecular materials." In SPIE's International Symposium on Optical Science, Engineering, and Instrumentation, edited by Zakya H. Kafafi. SPIE, 1998. http://dx.doi.org/10.1117/12.332606.

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9

Abramavicius, Darius, Vidmantas Gulbinas, and Leonas Valkunas. "Charge separation in molecular compounds from the charge transfer states." In Advanced Optical Materials and Devices, edited by Steponas P. Asmontas and Jonas Gradauskas. SPIE, 2001. http://dx.doi.org/10.1117/12.425482.

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10

Yamaguchi, Yasutaka, Donatas Surblys, Satoshi Nakaoka, Koji Kuroda, Tadashi Nakajima, and Hideo Fujimura. "Molecular Analysis on the Dynamic Properties of Water Droplet at Solid-Liquid Interface Based on MD Simulations." In ASME/JSME 2011 8th Thermal Engineering Joint Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/ajtec2011-44474.

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Molecular dynamics simulations of single water or water-IPA (Isopropyl-alcohol) mixture droplets on a solid surface were performed. The interaction for solid-water molecules was modeled as the combination of L-J and Coulomb potentials, and the effects of Coulomb interaction were independently investigated by appending arbitrary electric charge as a parameter on the solid surface. The water droplet became more wettable both with positive and negative surface charges as the absolute value of the electric charge increased, and the cosine of the contact angle was roughly a linear function of the a

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Звіти організацій з теми "Molecular Charge"

1

Swanson, Jessica. CHARACTERIZING COUPLED CHARGE TRANSPORT WITH MULTISCALE MOLECULAR DYNAMICS. Office of Scientific and Technical Information (OSTI), 2011. http://dx.doi.org/10.2172/1164073.

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2

John F. Endicott. Photoinduced Charge and Energy Transfer Processes in Molecular Aggregates. Office of Scientific and Technical Information (OSTI), 2009. http://dx.doi.org/10.2172/966130.

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3

Goff, James, and Andrew Rohskopf. Shadow molecular dynamics and atomic cluster expansions for flexible charge models. Office of Scientific and Technical Information (OSTI), 2023. http://dx.doi.org/10.2172/2431792.

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4

Bocarsly, A. B. (Photoinduced charge separation in solid-state and molecular systems: Year three progress report). Office of Scientific and Technical Information (OSTI), 1991. http://dx.doi.org/10.2172/5730107.

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Bocarsly, A. B. [Photoinduced charge separation in solid-state and molecular systems: Year three progress report]. Office of Scientific and Technical Information (OSTI), 1991. http://dx.doi.org/10.2172/10132347.

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6

Weinberg, G. M. Measurement of charge exchange cross sections for highly charged xenon and thorium ions with molecular hydrogen in a Penning Ion Trap. Office of Scientific and Technical Information (OSTI), 1995. http://dx.doi.org/10.2172/188635.

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Boudouris, Bryan W. Molecular Design and Device Application of Radical Polymers for Improved Charge Extraction in Organic Photovoltaic Cells. Defense Technical Information Center, 2015. http://dx.doi.org/10.21236/ada623539.

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8

Giebink, Noel. Exploring the impact of the local environment on charge transfer states at molecular donor-acceptor heterojunctions. Office of Scientific and Technical Information (OSTI), 2024. http://dx.doi.org/10.2172/2318724.

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9

Pianwanit, Somsak, and Sirirat Kokpol. Theoretical analysis of photoinduced electron transfer in FMN binding protein : Effect of changes in one charge on electron transfer rate. Chulalongkorn University, 2013. https://doi.org/10.58837/chula.res.2013.32.

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Photoinduced electron transfer (PET) is an important process due to its several applications, e.g. solar energy conversion. Flavoproteins are generally selected as a model for the study of PET. In this research, effect of charge at residue 13 on the PET from Trp32, Tyr35 and Try106 to an excited isoalloxazine (Iso*) in FMN binding protein (FBP) from Desulfovibrio vulgaris (Miyazaki F) was studied. A wild type (E13 with negative charge) and four mutations of FBP at residue 13, E13K and E13R (politive charge), E13T and E13Q (neutral charge), were subjected to molecular dynamics (MD) simulations,

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Scavuzzo, Sebastian, Jonathan Cedeño, and Jaroslava Miksovska. In Silico Calculation of Interhelical Angles in NCS1. Florida International University, 2025. https://doi.org/10.25148/fiuurj.3.1.16.

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Proteins are important macromolecules responsible for a variety of processes in living organisms. One of the most important features of proteins is their ability to respond to environmental stimuli, such as changes in intracellular metal concentration by binding metal ions, which in turns triggers structural changes within the protein that can modify its function or allow the protein to participate in a signaling pathway. One such signaling protein is the so-called neuronal calcium sensor 1 protein or NCS1, which binds Ca2+ along with other abiogenic metals such as Li+, and the metal binding r

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