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Статті в журналах з теми "Molecular Charge"

Автор: Grafiati

Опубліковано: 6 вересня 2023

Оновлено: 25 липня 2025

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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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11

Fletcher, Liz. "Roche leads molecular diagnostics charge." Nature Biotechnology 20, no. 1 (2002): 6–7. http://dx.doi.org/10.1038/nbt0102-6b.

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12

Jan van der Molen, Sense, and Peter Liljeroth. "Charge transport through molecular switches." Journal of Physics: Condensed Matter 22, no. 13 (2010): 133001. http://dx.doi.org/10.1088/0953-8984/22/13/133001.

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13

Miller, Joel S., Arthur J. Epstein, and William M. Reiff. "Ferromagnetic molecular charge-transfer complexes." Chemical Reviews 88, no. 1 (1988): 201–20. http://dx.doi.org/10.1021/cr00083a010.

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14

Chittipeddi, Sailesh R., Arthur J. Epstein, Jian H. Zhang, et al. "Magnetic molecular charge transfer complexes." Synthetic Metals 19, no. 1-3 (1987): 731–35. http://dx.doi.org/10.1016/0379-6779(87)90444-9.

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15

Seo, Hitoshi, and Hidetoshi Fukuyama. "Charge ordering in molecular solids." Synthetic Metals 135-136 (April 2003): 673–75. http://dx.doi.org/10.1016/s0379-6779(02)00774-9.

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16

Siegle, Viktor, Chen-Wei Liang, Bernd Kaestner, et al. "A Molecular Quantized Charge Pump." Nano Letters 10, no. 10 (2010): 3841–45. http://dx.doi.org/10.1021/nl101023u.

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17

French, S. A., and C. R. A. Catlow. "Molecular mechanics simulations of charge-transfer molecular superconductors." Journal of Materials Chemistry 11, no. 9 (2001): 2102–7. http://dx.doi.org/10.1039/b009960k.

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18

Nespolo, Massimo, and Benoît Guillot. "CHARDI2015: charge distribution analysis of non-molecular structures." Journal of Applied Crystallography 49, no. 1 (2016): 317–21. http://dx.doi.org/10.1107/s1600576715024814.

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Анотація:

The charge distribution method describes non-molecular crystal structures in a Madelung-type approach in which the formal oxidation number (`charge') of each atom is distributed among its neighbours. The sum of the distributed charges gives back the input charge when a structure is correctly refined and well balanced, so that the method can be used for structure validation and for the analysis of over- and underbonding effects. A new version of the software used to compute the charge distribution is presented, now with a CIF parser and graphical user interface.

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19

Braswell, Emory H. "Polyelectrolyte Charge Corrected Molecular Weight and Effective Charge by Sedimentation." Biophysical Journal 51, no. 2 (1987): 273–81. http://dx.doi.org/10.1016/s0006-3495(87)83333-7.

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20

Korchowiec, Jacek, and Piotr Kowalski. "Charge polarization of molecular systems. Charge sensitivity and MNDO study." Chemical Physics Letters 208, no. 1-2 (1993): 135–38. http://dx.doi.org/10.1016/0009-2614(93)80090-c.

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21

Martı́nez Morales, Evangelina, Claudio M. Zicovich-Wilson, Jorge E. Sánchez Sánchez, and Luis Javier Alvarez. "Charge distribution in NaY zeolite from charge-transfer molecular dynamics." Chemical Physics Letters 327, no. 3-4 (2000): 224–29. http://dx.doi.org/10.1016/s0009-2614(00)00790-9.

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22

LIMA, Francisco José Santos, Roseane Maria de MELO, Ademir Oliveira da SILVA, and Cláudio César de Medeiros BRAGA. "MOLECULAR REACTIVITY PARAMETERS." Periódico Tchê Química 07, no. 4 (2007): 7–15. http://dx.doi.org/10.52571/ptq.v4.n07.2007.janeiro/1_pgs_7_15.pdf.

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Анотація:

The distribution of charge partial depends critically of the geometry and of the environment chemical. The parameters of reactivity molecular evaluate the contribution relative of the charge of either atom in the molecule in relation the all too much elements present. The association of these parameters with the geometry of the molecules becomes useful in the evaluation of the reactivities of the substances and in the interpretation of yours respective properties physical-chemistries. In this present work, were developed arguments theoretical for the parameters of reactivity molecular (PRM), t

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23

von Döhren, Hans. "Charged tRNAs charge into secondary metabolism." Nature Chemical Biology 5, no. 6 (2009): 374–75. http://dx.doi.org/10.1038/nchembio0609-374.

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24

Rys, Paul, Ruth Weber, and Qinglan Wu. "Light-induced change of the molecular charge in a spironaphthoxazine compound." Canadian Journal of Chemistry 71, no. 11 (1993): 1828–33. http://dx.doi.org/10.1139/v93-228.

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Анотація:

To evaluate the experimental conditions for the light-induced change of the molecular charge, the dependence of the photochromic reaction behaviour of the indolino spiro naphthoxazine compound 1,3,3-trimethyl-spiro[2H-indol 2,3′-[3H]naphth[2,1-b]-[1,4]oxazine] on the pH value of the solution is investigated. In the absence of UV light an acid–base equilibrium between the spiro form and a protonated closed form is established. By irradiation under appropriate acidic conditions the spiro form can be transformed into an open cationic form through the merocyanine form. Between the two open forms a

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25

Bardin, Andrei A., Tatiana G. Prokhorova та Lev I. Buravov. "A New Charge-Ordered Molecular Conductor: κ-(BEDT-TTF)2K+(18-crown-6)[CoII(NCS)4]∙(H2O)". Crystals 13, № 10 (2023): 1504. http://dx.doi.org/10.3390/cryst13101504.

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Анотація:

A new molecular conductor, i.e., κ-(BEDT-TTF)2K+(18-crown-6)[CoII(NCS)4]∙(H2O), is semiconductive with substantial charge gap values (ΔE) of 0.57 eV (measured) and 0.37 eV (calculated). There is a full band separation despite formal average charge on BEDT-TTF of +0.5 and κ(kappa)-type packing of BEDT-TTF dimers that favors high conductivity. X-ray crystal structure analysis reveals complete charge ordering with full Coulomb charge on unique BEDT-TTF radical cations A (QA = +1), while unique molecules B are uncharged (QB = 0). Geometries of A (flat) and B (bent) differ considerably and are in a

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26

Feizabadi, Mitra Shojania, Ramiz S. Alejilat, Alexis B. Duffy, Jane C. Breslin, and Ibukunoluwa I. Akintola. "A Confirmation for the Positive Electric Charge of Bio-Molecular Motors through Utilizing a Novel Nano-Technology Approach In Vitro." International Journal of Molecular Sciences 21, no. 14 (2020): 4935. http://dx.doi.org/10.3390/ijms21144935.

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Molecular motors are microtubule-based proteins which contribute to many cell functions, such as intracellular transportation and cell division. The details of the nature of the mutual interactions between motors and microtubules still needs to be extensively explored. However, electrostatic interaction is known as one of the key factors making motor-microtubule association possible. The association rate of molecular motors to microtubules is a way to observe and evaluate the charge of the bio-motors in vivo. Growing evidence indicates that microtubules with distinct structural compositions in

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27

Richard, Ann M., and James R. Rabinowitz. "Modified molecular charge similarity indices for choosing molecular analogues." International Journal of Quantum Chemistry 31, no. 2 (1987): 309–23. http://dx.doi.org/10.1002/qua.560310211.

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28

Bonn, Annabell G., and Oliver S. Wenger. "Photoinduced Charge Accumulation in Molecular Systems." CHIMIA International Journal for Chemistry 69, no. 1 (2015): 17–21. http://dx.doi.org/10.2533/chimia.2015.17.

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29

KUSHMERICK, J. J., S. K. POLLACK, J. C. YANG, et al. "Understanding Charge Transport in Molecular Electronics." Annals of the New York Academy of Sciences 1006, no. 1 (2003): 277–90. http://dx.doi.org/10.1196/annals.1292.019.

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30

Xu, Beibei, Zheng Li, Shuquan Chang, and Shenqiang Ren. "Multifunctional molecular charge-transfer thin films." Nanoscale 11, no. 46 (2019): 22585–89. http://dx.doi.org/10.1039/c9nr08637d.

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31

Leypoldt, John K., and Lee W. Henderson. "Molecular charge influences transperitoneal macromolecule transport." Kidney International 43, no. 4 (1993): 837–44. http://dx.doi.org/10.1038/ki.1993.118.

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32

Gong, Xiaojing, Jingyuan Li, Hangjun Lu, et al. "A charge-driven molecular water pump." Nature Nanotechnology 2, no. 11 (2007): 709–12. http://dx.doi.org/10.1038/nnano.2007.320.

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33

Wang, Yu, Yanjiao Zhao, and Jiping Huang. "A charge-driven molecular flip-flop." European Physical Journal Applied Physics 61, no. 3 (2013): 30401. http://dx.doi.org/10.1051/epjap/2013120355.

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34

Wood, Jonathan. "Single charge points to molecular transistor." Materials Today 8, no. 8 (2005): 10. http://dx.doi.org/10.1016/s1369-7021(05)71020-8.

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35

Borsenberger, P. M., L. Pautmeier, and H. Bässler. "Charge transport in disordered molecular solids." Journal of Chemical Physics 94, no. 8 (1991): 5447–54. http://dx.doi.org/10.1063/1.460506.

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36

Rappe, Anthony K., and William A. Goddard. "Charge equilibration for molecular dynamics simulations." Journal of Physical Chemistry 95, no. 8 (1991): 3358–63. http://dx.doi.org/10.1021/j100161a070.

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37

Carlson, Christin N., Christopher J. Kuehl, Ryan E. Da Re, et al. "Ytterbocene Charge-Transfer Molecular Wire Complexes." Journal of the American Chemical Society 128, no. 22 (2006): 7230–41. http://dx.doi.org/10.1021/ja058667e.

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38

Borsenberger, Paul M. "Charge Transport in Disordered Molecular Solids." Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 228, no. 1 (1993): 167–73. http://dx.doi.org/10.1080/10587259308032155.

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39

Prins, P., F. C. Grozema, and L. D. A. Siebbeles. "Charge transport along phenylenevinylene molecular wires." Molecular Simulation 32, no. 9 (2006): 695–705. http://dx.doi.org/10.1080/08927020600835657.

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40

Mühlbacher, L., and J. Ankerhold. "Correlated charge transfer along molecular chains." New Journal of Physics 10, no. 6 (2008): 065023. http://dx.doi.org/10.1088/1367-2630/10/6/065023.

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41

Zhou, Jiawang, Sravan K. Surampudi, Arthur E. Bragg, and Rebekka S. Klausen. "Photoinduced Charge Separation in Molecular Silicon." Chemistry - A European Journal 22, no. 18 (2016): 6204–7. http://dx.doi.org/10.1002/chem.201600846.

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42

Brady, Patrick V., Randall T. Cygan, and Kathryn L. Nagy. "Molecular Controls on Kaolinite Surface Charge." Journal of Colloid and Interface Science 183, no. 2 (1996): 356–64. http://dx.doi.org/10.1006/jcis.1996.0557.

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43

Burin, Alexander L., and Mark A. Ratner. "Charge injection into disordered molecular films." Journal of Polymer Science Part B: Polymer Physics 41, no. 21 (2003): 2601–21. http://dx.doi.org/10.1002/polb.10651.

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44

Awais, Mohammad Ahmad, Zhengxu Cai, Na Zhang, and Luping Yu. "Molecular Design towards Controlling Charge Transport." Chemistry - A European Journal 24, no. 65 (2018): 17180–87. http://dx.doi.org/10.1002/chem.201803054.

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45

García-Sucre, M. "Nuclear-charge scaling in molecular systems." Journal of Molecular Structure: THEOCHEM 199 (September 1989): 271–82. http://dx.doi.org/10.1016/0166-1280(89)80059-4.

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46

Ma, Ying, and Stephen H. Garofalini. "Iterative fluctuation charge model: A new variable charge molecular dynamics method." Journal of Chemical Physics 124, no. 23 (2006): 234102. http://dx.doi.org/10.1063/1.2206578.

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47

Saethre, Leif J., Michele R. F. Siggel, and T. Darrah Thomas. "Molecular charge distribution, core-ionization energies, and the point-charge approximation." Journal of the American Chemical Society 113, no. 14 (1991): 5224–30. http://dx.doi.org/10.1021/ja00014a014.

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48

Aoki, Kozo, Shigenori Tanaka, and Tatsuya Nakano. "Molecular geometry-dependent atomic charge calculation with modified charge equilibration method." Chem-Bio Informatics Journal 9 (2009): 30–40. http://dx.doi.org/10.1273/cbij.9.30.

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49

Bei-Bei, YUAN, ZHOU Bei-Bei, ZHANG Yue-Biao, and SHI Jian-Lin. "Charge-switchable Metal-organic Framework for Size/Charge-selective Molecular Inclusions." Journal of Inorganic Materials 33, no. 3 (2018): 352. http://dx.doi.org/10.15541/jim20170163.

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50

Gonzalez, Carlos, Santiago Rebolledo, Marta E. Perez, and H. Peter Larsson. "Molecular mechanism of voltage sensing in voltage-gated proton channels." Journal of General Physiology 141, no. 3 (2013): 275–85. http://dx.doi.org/10.1085/jgp.201210857.

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Анотація:

Voltage-gated proton (Hv) channels play an essential role in phagocytic cells by generating a hyperpolarizing proton current that electrically compensates for the depolarizing current generated by the NADPH oxidase during the respiratory burst, thereby ensuring a sustained production of reactive oxygen species by the NADPH oxidase in phagocytes to neutralize engulfed bacteria. Despite the importance of the voltage-dependent Hv current, it is at present unclear which residues in Hv channels are responsible for the voltage activation. Here we show that individual neutralizations of three charged

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