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Relevant bibliographies by topics / Atomic Charge

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Academic literature on the topic 'Atomic Charge'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

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Journal articles on the topic "Atomic Charge"

1

Hess, B., H. L. Lin, J. E. Niu, and W. H. E. Schwarz. "Electron Density Distributions and Atomic Charges." Zeitschrift für Naturforschung A 48, no. 1-2 (1993): 180–92. http://dx.doi.org/10.1515/zna-1993-1-237.

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Abstract Accurate electron densities and X-ray form factors of Li, Be, F and their ions have been calculated. Electron correlation, crystal fields and ionic charge transfer change the form factors by up to a few percent, mainly in the range of sin θ/ λ < 1/3 Â -1 . Although electron correlation and crystal fields are small perturbations, their effects on the density and form factor are not additive. Densities or form factors of atomic and ionic systems are very similar; [Li0F0] and [Li+F-] procrystals differ by an effective charge transfer of not more than 0.4 e. Charge transfer and charge

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2

Kim, Seung Soo, and Young Min Rhee. "Modeling Charge Flux by Interpolating Atomic Partial Charges." Journal of Chemical Information and Modeling 59, no. 6 (2019): 2837–49. http://dx.doi.org/10.1021/acs.jcim.9b00307.

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Reed, James L. "Electronegativity and atomic charge." Journal of Chemical Education 69, no. 10 (1992): 785. http://dx.doi.org/10.1021/ed069p785.

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4

Raček, Tomáš, Ondřej Schindler, Dominik Toušek, et al. "Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges." Nucleic Acids Research 48, W1 (2020): W591—W596. http://dx.doi.org/10.1093/nar/gkaa367.

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Abstract Partial atomic charges serve as a simple model for the electrostatic distribution of a molecule that drives its interactions with its surroundings. Since partial atomic charges are frequently used in computational chemistry, chemoinformatics and bioinformatics, many computational approaches for calculating them have been introduced. The most applicable are fast and reasonably accurate empirical charge calculation approaches. Here, we introduce Atomic Charge Calculator II (ACC II), a web application that enables the calculation of partial atomic charges via all the main empirical appro

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Choi, Cheol Ho. "Mean Gradient Charge: A new definition of atomic charge using induced atomic gradient." Chemical Physics Letters 524 (February 2012): 107–11. http://dx.doi.org/10.1016/j.cplett.2011.12.064.

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Masterov, V. F., F. S. Nasredinov, N. P. Seregin, and P. P. Seregin. "Effective atomic charges and charge transport in superconductor lattices." Physics of the Solid State 39, no. 12 (1997): 1895–99. http://dx.doi.org/10.1134/1.1130195.

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7

Gussoni, M., M. N. Ramos, C. Castiglioni, and G. Zerbi. "Ab initio counterpart of infrared atomic charges: Charge fluxes." Chemical Physics Letters 160, no. 2 (1989): 200–205. http://dx.doi.org/10.1016/0009-2614(89)87582-7.

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Mijoule, C., J. M. Leclercq, S. Odiot, and S. Fliszár. "Charge distributions and chemical effects. XXXVI. Charge analysis involving configuration interaction: application to alkanes." Canadian Journal of Chemistry 63, no. 7 (1985): 1741–45. http://dx.doi.org/10.1139/v85-292.

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An analysis of atomic charges is presented for simple alkanes. Basically, Mulliken's scheme is followed, except for the partitioning of CH overlap populations. This achieves a relative ordering of atomic charges which is independent of the basis sets used in abinitio calculations. The absolute magnitude of atomic charges, however, is basis set dependent. Extensive geometry and scale factor optimizations yield the following results (in 10−3 e units) for the carbon net charge in ethane: 69.4 (STO-3G), 55.1 (STO-3G + CI), 42.8 (4-31G), and 37.8 (4-31G + CI). It appears that charge analyses conver

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9

LU, TIAN, and FEIWU CHEN. "ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD." Journal of Theoretical and Computational Chemistry 11, no. 01 (2012): 163–83. http://dx.doi.org/10.1142/s0219633612500113.

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Charge preservation is a necessary condition in population analysis. However, one such constraint is not enough to solve the arbitrariness involved in the population analysis such as Hirshfeld population. This arbitrariness results in too small Hirshfeld charges and poor reproducibility of molecular dipolar moments. In this article, the preservation of the molecular dipole moment is imposed upon the Hirshfeld population analysis as another constraint to improve the original Hirshfeld charges. In the scheme each atomic dipolar moment defined by the deformation density is expanded as contributio

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10

Witter, Raiker, Margit Möllhoff, Frank-Thomas Koch, and Ulrich Sternberg. "Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein." Journal of Chemistry 2015 (2015): 1–14. http://dx.doi.org/10.1155/2015/908204.

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Polarization of atoms plays a substantial role in molecular interactions. Class I and II force fields mostly calculate with fixed atomic charges which can cause inadequate descriptions for highly charged molecules, for example, ion channels or metalloproteins. Changes in charge distributions can be included into molecular mechanics calculations by various methods. Here, we present a very fast computational quantum mechanical method, the Bond Polarization Theory (BPT). Atomic charges are obtained via a charge calculation method that depend on the 3D structure of the system in a similar way as a

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Dissertations / Theses on the topic "Atomic Charge"

1

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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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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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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Dethlefsen, Mark G. B. "Charge transfer processes of atomic hydrogen Rydberg states near surfaces." Thesis, University of Oxford, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.665491.

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When approaching a metal surface, the electronic structure of Rydberg atoms or molecules is perturbed by the surface potential and at close enough distances resonant ionisation of the Rydberg electron into the conduction band of the surface can occur. It is possible to interfere in this process and steer the ionisation distance by making use of the polarisability of the Rydberg orbital in the presence of electric fields. The resulting ions from the surface can extracted via electric fields and subsequently detected via well established ion detection schemes. The question of how this charge-tra

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Dethlefsen, Mark Georg Bernhard. "Charge transfer processes of atomic hydrogen Rydberg states near surfaces." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:1ef5ece3-43cf-40fc-a1fd-bf7c637e2d23.

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When approaching a metal surface, the electronic structure of Rydberg atoms or molecules is perturbed by the surface potential and at close enough distances resonant ionisation of the Rydberg electron into the conduction band of the surface can occur. It is possible to interfere in this process and steer the ionisation distance by making use of the polarisability of the Rydberg orbital in the presence of electric fields. The resulting ions from the surface can extracted via electric fields and subsequently detected via well established ion detection schemes. The question of how this charge-tra

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Sims, Gary Robert. "Characterization of a charge injection device detector for atomic emission spectroscopy." Diss., The University of Arizona, 1989. http://hdl.handle.net/10150/184735.

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A Charge Injection Device (CID) detector has been evaluated as a detector for simultaneous multielement atomic emission spectroscopy. The CID was incorporated into a special liquid nitrogen cooled, computer controlled camera system. Electro-optical characterization of the CID and camera system included determination of readout noise, quantum efficiency, spatial crosstalk, temporal hysteresis, spatial response uniformity, and linear dynamic range. The CID was used as a spectroscopic detector for an echelle grating spectrometer equipped with a direct current plasma emission source. The spectrome

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Pilon, Michael Joseph. "Inductively coupled plasma atomic emission spectroscopy using charge injection device detection." Diss., The University of Arizona, 1991. http://hdl.handle.net/10150/185630.

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A unique echelle spectrometer system employing charge injection device (CID) array detectors for use in inductively coupled plasma atomic emission spectroscopy (ICP-AES) is described. The echelle spectrometer described offers numerous advantages over previous systems including improved light throughput and extended wavelength coverage including the vacuum-ultraviolet (VUV) down to 165 nm. Several improvements in CID array detector technology are also described. Low exposure level linearity is improved and full well capacity is increased by fabricating the CIDs with <100> silicon as opposed to

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Forster, Christine. "Aspects of charge exchange in ion-atom collisions." Thesis, Durham University, 1990. http://etheses.dur.ac.uk/6189/.

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The straight line semi-classical Impact Parameter method has been modified for use with classical trajectories. Ion-atom collisions have been modelled using wavefunctions expanded in terms of atomic basis states which were centred on either the target or projectile ions. Total and differential charge exchange cross-sections are presented for (^4)He(^++) and (^4)He(^+) collisions within the centre of mass energy range 0.21 kev < E(_em) < 2.5 keV. Results using curved and straight line paths are compared with data from other authors. Significant trajectory effects were found at the lower energie

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Murphy, John Gerard. "Charge changing and ionising collisions between positive ions." Thesis, Queen's University Belfast, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239212.

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Demone, Christopher. "Partial Atomic Charge Methods for Simulating Porous Frameworks with a Net Charge and their Applications to Gas Separations in Zeolites." Thesis, Université d'Ottawa / University of Ottawa, 2018. http://hdl.handle.net/10393/38180.

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Computational simulations using empirical force fields are frequently used to model guest-host interactions in porous periodic systems, where the interaction energy is broken into electrostatic and van der Waals contributions. While simulations such as these have been instrumental in progressing our understanding of neutral periodic systems, limitations in deriving partial atomic charges has largely contributed to the difficulty in modeling charged periodic frameworks. However, many nanoporous materials possess frameworks that have a net charge, which is balanced by counter-ions that intercala

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Books on the topic "Atomic Charge"

1

Villy, Sundström, ed. Femtochemistry and femtobiology: Ultrafast reaction dynamics at atomic-scale resolution : Nobel Symposium 101. Imperial College Press, 1997.

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2

Baldassare, Di Bartolo, Chen Xuesheng, and International School of Atomic and Molecular Spectroscopy (1999 : Erice, Italy), eds. Advances in energy transfer processes: Proceedings of the 16th course of the International School of Atomic and Molecular Spectroscopy, Erice, Sicily, Italy, 17 June-1 July, 1999. World Scientific, 2001.

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3

CAMRASS, ROGER. Atomic. John Wiley & Sons, Ltd., 2004.

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4

Salzborn, Erhard, Paul H. Mokler, and Alfred Müller, eds. Atomic Physics of Highly Charged Ions. Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-76658-9.

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Fliszár, Sándor. Atomic Charges, Bond Properties, and Molecular Energies. John Wiley & Sons, Inc., 2008. http://dx.doi.org/10.1002/9780470405918.

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6

B, Dunning F., and Hulet Randall G, eds. Atomic, molecular, and optical physics: Charged particles. Academic Press, 1995.

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7

Bransden, B. H. Charge exchange and the theory of ion-atom collisions. Clarendon Press, 1992.

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8

Jacobs, Robert A. The dragon's tail: Americans face the atomic age. University of Massachusetts Press, 2010.

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9

Atkins, P. W. Atoms, electrons, and change. Scientific American Library, 1991.

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10

Yavor, Mikhail. Optics of charged particle analyzers. Academic Press, 2009.

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Book chapters on the topic "Atomic Charge"

1

Soddy, Frederick. "Intra-Atomic Charge." In Frederick Soddy (1877–1956). Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-5297-3_2.

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Bréchignac, C., Ph Cahuzac, B. Concina, J. Leygnier, and I. Tignères. "Charge Exchange in Atom-Cluster Collisions." In Atomic and Molecular Beams. Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/978-3-642-56800-8_46.

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3

Dudnikov, Vadim. "Charge-Exchange Technologies." In Springer Series on Atomic, Optical, and Plasma Physics. Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-28437-4_2.

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Dudnikov, Vadim. "Charge-Exchange Technologies." In Springer Series on Atomic, Optical, and Plasma Physics. Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-28408-3_2.

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Ames, F., P. Schmidt, O. Forstner, et al. "Space-Charge Effects with REXTRAP." In Atomic Physics at Accelerators: Mass Spectrometry. Springer Netherlands, 2001. http://dx.doi.org/10.1007/978-94-015-1270-1_51.

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6

Lichten, William. "Resonant Charge Exchange in Atomic Collisions." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470140154.ch3.

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7

Koritsánszky, Tibor. "Atomic Interactions and the Charge Density." In Intermolecular Interactions. Springer US, 1998. http://dx.doi.org/10.1007/978-1-4615-4829-4_6.

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Melchert, Frank. "Charge Changing Processes in Ion-Ion Collisions." In Atomic Physics with Heavy Ions. Springer Berlin Heidelberg, 1999. http://dx.doi.org/10.1007/978-3-642-58580-7_15.

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Barzakh, A. E., D. V. Fedorov, V. S. Ivanov, V. N. Panteleev, M. D. Seliverstov, and Y. M. Volkov. "Charge radius and electromagnetic moments of 153Yb." In Exotic Nuclei and Atomic Masses. Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/978-3-642-55560-2_24.

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Bekkerman, A., B. Tsipinyuk, and E. Kolodney. "Hyperthernial Fullerene-Surface Collisions: Energy Transfer and Charge Exchange." In Atomic and Molecular Beams. Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/978-3-642-56800-8_64.

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Conference papers on the topic "Atomic Charge"

1

Das, Nishith Kumar, and Tetsuo Shoji. "A Computational Chemistry Study of the Oxidation Mechanism at the Random Grain Boundary of an Fe-Cr Binary Alloy." In CORROSION 2010. NACE International, 2010. https://doi.org/10.5006/c2010-10286.

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Abstract Tight-binding quantum chemical molecular dynamics (QCMD) were applied in order to study the random grain boundary oxidation mechanism of an Fe-Cr binary alloy in a boiling water reactor (BWR) environment. The metal-water interaction at high temperatures causes diffusion of environmental species and segregation of metallic atoms. Water molecules favorably permeate through the grain boundaries in order to find the space generated by atomic rearrangement, although it is difficult to diffuse in the perfect lattice. The dissociated oxygen and OH concentrations increase around the chromium

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Das, Nishith Kumar, and Tetsuo Shoji. "A Fundamental Study of an Fe-Cr(111) Binary Alloy-Metal Oxide(110)-Water Interfaces." In CORROSION 2011. NACE International, 2011. https://doi.org/10.5006/c2011-11289.

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Abstract Tight-binding quantum chemical molecular dynamics (QCMD) method was used to study Fe- Cr/Cr2O3/H2O interfaces in a boiling water reactor (BWR) environment. The system under study comprises an Fe-Cr (111) binary alloy covered with a Cr2O3 (110) surface and four water molecules. Reaction at the metal and oxygen-terminating metal oxide interface causes diffusion of oxygen ions into the metal surface and segregation of the metal ions. Concurrently, the interaction at the metal oxide- water interface causes the dissociation of water molecules. As a result, dissociated hydrogen atoms diffus

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Schröder, Tim. "Investigating atomic-scale solid-state properties with an SnV electrometer in diamond." In CLEO: Fundamental Science. Optica Publishing Group, 2024. http://dx.doi.org/10.1364/cleo_fs.2024.ftu3i.7.

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We present an electrometer based on an optically-active spin defect in diamond with a non-linear Stark response. Using this sensor, we successfully localize charge traps, quantify their impact on transport dynamics and noise generation, analyze relevant material properties, and develop strategies for material optimization.

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Liu, Zhida, Haonan Wang, Li Yang, and Xiaoqin Li. "New quasiparticles in semiconductor moiré superlattices." In Laser Science. Optica Publishing Group, 2024. https://doi.org/10.1364/ls.2024.lm3f.3.

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In this study, we identify novel many-body excited states in transition metal dichalcogenides (TMD) homobilayers. We observe that optical resonances in MoSe2 bilayers change with variations in twist angle and doping. A distinct class of "charge-transfer" trions emerges as the atomic alignment between the layers gradually shifts. Spatially, the optically excited electron-hole pair predominantly exists at a different site than the doped hole within a moiré supercell. In terms of momentum, while the exciton is located in the K-valley, the hole is situated in the Γ-valley.

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Gavanluei, Arshad Bajvani, Brajendra Mishra, Faisal Al-Abbas, David L. Olson, and Alyaa Elramady. "Electrochemical Investigation of the Evolution of Interfacial Electrodic Processes for Downhole Tubular Steels in CO2 Saturated Environments." In CORROSION 2012. NACE International, 2012. https://doi.org/10.5006/c2012-01685.

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Abstract CO2 corrosion behavior and atomic processes at the corroding interface of a high strength low alloy tempered martensite tubular steel were investigated for 177 h at 70 and 80 °C using electrochemical and surface evaluation techniques. Linear polarization resistance (LPR) and electrochemical impedance spectroscopy (EIS) were applied to assess the corrosion rate and evolution of atomic processes and interfacial phenomena. The corrosion rate increased at the beginning to a maximum, then, it declined with time at both temperatures. Variation of pH was monitored for the test duration, and

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Nabi, Tarik M., Hideo Sambé, and David E. Ramaker. "A Novel Anodic Dissolution Treatment on Pure Aluminum Dramatically Improves Its Passivation." In CORROSION 1999. NACE International, 1999. https://doi.org/10.5006/c1999-99325.

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Abstract A study of the anodic dissolution of polycrystalline aluminum utilizing in-situ Atomic Force Microscopy (AFM) is reported. Using a novel snodic dissolution treatment, square terraced pyramids (or “ziggurats”) of constant width are formed on the surface. AFM contour and profile plots reveal the extremely square and flat surfaces of the plateaus on top of the ziggurats, all of them having nearly the same size. This treatment on an Al sample is also shown to yield a substantial improvement in its passivation and corrosion properties. The improved passivation obtained through this method

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Havener, C. C. "Low Energy Charge Transfer With Multi-Charged Ions Using Merged Beams." In ATOMIC PROCESSES IN PLASMAS: 14th APS Topical Conference on Atomic Processes in Plasmas. AIP, 2004. http://dx.doi.org/10.1063/1.1824874.

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Goff, James. "Charge Dependent Atomic Cluster Expansions." In APS March Meeting 2024 - Minneapolis, Minnesota, United States of America - March - 2024. US DOE, 2024. https://doi.org/10.2172/2540386.

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Hoekstra, R., F. J. de Heer, and R. Morgenstern. "State selective charge transfer relevant for plasma physics." In Atomic processes in plasmas. AIP, 1990. http://dx.doi.org/10.1063/1.39297.

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Jänecke, J. "Charge-exchange reactions with a radioactive triton beam." In EXOTIC NUCLEI AND ATOMIC MASSES. ASCE, 1998. http://dx.doi.org/10.1063/1.57279.

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Reports on the topic "Atomic Charge"

1

Cahill, David G., and R. J. Hamers. Atomic-Scale Charge Transport at the Si(001) Surface. Defense Technical Information Center, 1991. http://dx.doi.org/10.21236/ada236970.

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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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Leutenegger, Maurice. Characterization of an Atomic Hydrogen Source for Use in Charge Exchange Measurements. Office of Scientific and Technical Information (OSTI), 2018. http://dx.doi.org/10.2172/1544468.

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Kwon, Patrick, Carlos Juarez-Yescas, Hyewon Jeong, et al. Chemo-electrochemical evolution of cathode–solid electrolyte interface in all-solid-state batteries. Engineer Research and Development Center (U.S.), 2025. https://doi.org/10.21079/11681/49796.

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The stability of the interface between the cathode and the solid electrolyte (SE) has been found to be a key determinant of solid-state battery (SSB) performance. While interfacial failure from electro-chemical cycling has been studied, temperature effects on the chemical and electrochemical evolution of interface properties are not well-understood. We utilize a dense additive-free LiCoO2 cathode, which provides controlled morphology and crystallography, and well-known high voltage halide SEs (Li₃InCl₆ and Li₃YCl₆) to eliminate the need for cathode coating to explore the nature of interface de

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Richard, P. (Atomic physics with highly charged ions). Office of Scientific and Technical Information (OSTI), 1992. http://dx.doi.org/10.2172/7198439.

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P. Richard. Atomic Physics with Highly Charged Ions. Office of Scientific and Technical Information (OSTI), 2001. http://dx.doi.org/10.2172/789356.

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Richard, P. Atomic physics with highly charged ions. Office of Scientific and Technical Information (OSTI), 1991. http://dx.doi.org/10.2172/6094754.

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Livingston, A. Eugene. Atomic structure of highly-charged ions. Final report. Office of Scientific and Technical Information (OSTI), 2002. http://dx.doi.org/10.2172/809158.

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Richard, P. [Atomic physics with highly charged ions]. Progress report. Office of Scientific and Technical Information (OSTI), 1992. http://dx.doi.org/10.2172/10186058.

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Richard, P. Atomic physics with highly charged ions. Progress report. Office of Scientific and Technical Information (OSTI), 1994. http://dx.doi.org/10.2172/10117102.

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