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Artykuły w czasopismach na temat „Atomic Charge”

Autor: Grafiati

Data publikacji: 3 czerwca 2025

Data aktualizacji: 31 lipca 2025

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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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3

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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5

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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6

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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8

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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11

Hauschild, K. "The SHEXI Concept: SuperHeavy Element X-ray Identification." Acta Physica Polonica B Proceedings Supplement 18, no. 2 (2025): 1. https://doi.org/10.5506/aphyspolbsupp.18.2-a28.

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Recent SuperHeavy Element (SHE) discoveries involve only a few events. The assignment of their mass and charge relies on calculations of the excitation function for the reaction and the measurement of their alpha decay, with cross-bombardments as a consistency check. However, a systematic and undetected charged particle evaporation channel would change the assignment. So, while the elements with atomic numbers \(Z=113\), 115, 117, and 118 complete the seventh row of the periodic table of the chemical elements, there is no direct proof of their atomic number, \(Z\). X-rays are a fingerprint of

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12

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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13

SHEVELKO, Viacheslav P., Daiji KATO, Hiro TAWARA, and Inga Yu TOLSTIKHINA. "Atomic Charge-Changing Processes in Plasmas." Plasma and Fusion Research 5 (2010): S2012. http://dx.doi.org/10.1585/pfr.5.s2012.

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14

Stajic, Jelena. "Spin-charge separation in atomic chains." Science 357, no. 6350 (2017): 467.8–468. http://dx.doi.org/10.1126/science.357.6350.467-h.

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15

Kovalevich, S. G., Ya M. Shnir, and E. A. Tolkachev. "Charge-dyon bound system atomic polarizability." Physica Scripta 53, no. 1 (1996): 51–53. http://dx.doi.org/10.1088/0031-8949/53/1/009.

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16

Zygelman, B., D. L. Cooper, M. J. Ford, A. Dalgarno, J. Gerratt, and M. Raimondi. "Charge transfer ofN4+with atomic hydrogen." Physical Review A 46, no. 7 (1992): 3846–54. http://dx.doi.org/10.1103/physreva.46.3846.

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17

Bransden, B. H. "Atomic charge exchange and fusion diagnostics." Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 24-25 (April 1987): 377–80. http://dx.doi.org/10.1016/0168-583x(87)90665-3.

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18

Wang, Yi, William Yi Wang, Long-Qing Chen, and Zi-Kui Liu. "Bonding charge density from atomic perturbations." Journal of Computational Chemistry 36, no. 13 (2015): 1008–14. http://dx.doi.org/10.1002/jcc.23880.

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19

Yan, Li, Zheng Qi, Chang Xiao, et al. "Atomic, molecular, charge manipulation and application of atomic force microscopy." Acta Physica Sinica 70, no. 13 (2021): 136802. http://dx.doi.org/10.7498/aps.70.20202129.

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20

Robson, Fernandes de Farias. "Atomic Radii based on Effective Nuclear Charge." Chemistry Research Journal 4, no. 4 (2019): 1–6. https://doi.org/10.5281/zenodo.13310958.

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In the present work, a set of atomic radii are provided (from hydrogen to radon). Such values were calculated by using Clementi effective nuclear charges [3,4].The obtained atomic radii were compared with van der Walls atomic radii [1] as well as the Rahm-Hoffmann-Ashcroft  values [2]. The obtained results confirm a crossroad position for cerium in the periodic tableas previously proposed [6].

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21

Teska, Kirk. "Patent Atomic Bomb Defused." Mechanical Engineering 133, no. 10 (2011): 51–52. http://dx.doi.org/10.1115/1.2011-oct-6.

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This article explains why an appeals court felt the need to reinterpret a disclosure rule that had caused an explosion of paperwork in patent-related cases. In May 2011, the Federal Circuit, in the case of Therasense Inc. v. Becton Dickinson & Co. involving blood glucose test strip technology, changed the standards for proving inequitable conduct. Following this change, a withheld reference must invalidate the patent in order to be material and support a charge of inequitable conduct. A withheld reference that merely presents an argument for invalidity fails as grounds for a charge of ineq

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22

Baranović, Goran, Nikola Biliškov, and Danijela Vojta. "Characterization of Intramolecular Hydrogen Bonds by Atomic Charges and Charge Fluxes." Journal of Physical Chemistry A 116, no. 32 (2012): 8397–406. http://dx.doi.org/10.1021/jp306070x.

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23

Wang, Bo, and Donald G. Truhlar. "Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential." Journal of Chemical Theory and Computation 8, no. 6 (2012): 1989–98. http://dx.doi.org/10.1021/ct2009285.

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24

Bao-Wei, Ding, and Hu Bi-Tao. "Ionization and Charge Transfer of Atomic Hydrogen by Highly Charged Ions." Chinese Physics Letters 27, no. 4 (2010): 043401. http://dx.doi.org/10.1088/0256-307x/27/4/043401.

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25

Hargittai, Istvan. "Paradigms and paradoxes: fractional electron charge." Structural Chemistry 33, no. 2 (2021): 547–49. http://dx.doi.org/10.1007/s11224-021-01868-x.

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AbstractThere is hardly a generic connection between the partial atomic charges, a useful concept in chemistry, and the “fractionalization” of the electron accomplished under extreme experimental conditions in solid samples. Nonetheless, there is a relationship on a philosophical level. There is no information of who first introduced the concept of partial atomic charges in chemistry. In contrast, the physicists whose experiment turned the electron into excitations carrying a partial charge and whose theory provided the interpretation received the Nobel Prize for their discoveries.

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26

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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27

Sun, Baohua. "Charge-changing cross section measurements of atomic nuclei and charge radii." Chinese Science Bulletin 65, no. 34 (2020): 3886–97. http://dx.doi.org/10.1360/tb-2020-0906.

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28

AWAYA, YOHKO, and TADASHI KAMBARA. "STUDIES OF ATOMIC PHYSICS AT RIKEN." International Journal of PIXE 02, no. 03 (1992): 233–37. http://dx.doi.org/10.1142/s0129083592000221.

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Experimental studies of atomic physics are performed with heavy-ion beams from accelerators at RIKEN. The variety of ion species and wide range of velocities and charge states enable us to study atomic collision processes and spectroscopy of highly charged ions. An overview of the works is presented.

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29

Castillo, J. F., L. F. Errea, L. Méndez, and A. Riera. "Laser Assisted Charge Exchange in Atomic Collisions." Laser Chemistry 11, no. 3-4 (1991): 285–90. http://dx.doi.org/10.1155/lc.11.285.

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We present total charge exchange cross sections for collisions of Li(1s22s2S) with H(1s) in presence of a linear polarized laser field of intensity 0.05 ≤ I ≤ 1 TW/cm2 and wavelength 5 103 ≤ λ ≤ 14 103 Å. Our calculation shows that the laser field can increase the cross section of this reaction by a factor of ten at impact energies E < 0.1 ke V/a.m.u. The mechanism of this process is discussed and it is shown that both atomic and molecular radiative transitions can take place depending on the laser wavelength employed.

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30

Deppe, M., A. Föhlisch, F. Hennies, et al. "Ultrafast charge transfer and atomic orbital polarization." Journal of Chemical Physics 127, no. 17 (2007): 174708. http://dx.doi.org/10.1063/1.2781395.

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31

Kramer, Christian, Alexander Spinn, and Klaus R. Liedl. "Charge Anisotropy: Where Atomic Multipoles Matter Most." Journal of Chemical Theory and Computation 10, no. 10 (2014): 4488–96. http://dx.doi.org/10.1021/ct5005565.

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32

Kugler, Sándor, and Gábor Náray-szabó. "Atomic Charge Distribution in Diamondlike Amorphous Carbon." Japanese Journal of Applied Physics 30, Part 2, No. 7A (1991): L1149—L1151. http://dx.doi.org/10.1143/jjap.30.l1149.

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33

Reed, James L. "Electronegativity: Atomic Charge and Core Ionization Energies." Journal of Physical Chemistry A 106, no. 13 (2002): 3148–52. http://dx.doi.org/10.1021/jp012886e.

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34

Sidis, V. "Charge Exchange in Atomic and Molecular Collisions." Europhysics News 17, no. 5 (1986): 66–69. http://dx.doi.org/10.1051/epn/19861705066.

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35

Sidis, V. "Charge Exchange in Atomic and Molecular Collisions." Europhysics News 17, no. 6 (1986): 83–87. http://dx.doi.org/10.1051/epn/19861706083.

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36

Nordlander, Peter, Hongxiao Shao, and David C. Langreth. "Intra-atomic correlation effects in charge transfer." Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 78, no. 1-4 (1993): 11–19. http://dx.doi.org/10.1016/0168-583x(93)95770-6.

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37

Giacometti, G., and C. Villi. "Atomic hyperfine structures and nuclear-charge distributions." Il Nuovo Cimento A 85, no. 3 (1985): 209–16. http://dx.doi.org/10.1007/bf02902448.

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38

Yang, Zekai, Jichao Zhang, Guangshuai Li, Jun Su, and Baohua Sun. "Charge-changing reaction mechanism of atomic nuclei." Chinese Science Bulletin 70, no. 20 (2025): 3318–25. https://doi.org/10.1360/tb-2024-1028.

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39

Yonekura, Koji, and Saori Maki-Yonekura. "Refinement of cryo-EM structures using scattering factors of charged atoms." Journal of Applied Crystallography 49, no. 5 (2016): 1517–23. http://dx.doi.org/10.1107/s1600576716011274.

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This paper reports a suitable treatment of electron scattering factors of charged atoms for refinement of atomic models against cryo-electron microscopy (cryo-EM) maps. The ScatCurve package developed here supports various curve models for parameterization of scattering factors and the parameter tables can be implemented in major refinement programs in structural biology. Partial charge values of charged amino acids in crystal structures were changed in small steps for refinement of the atomic models against electron diffraction data from three-dimensional crystals. By exploring a range of par

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40

Luger, Peter, Birger Dittrich, Leonard Benecke, and Hannes Sterzel. "Charge density studies on methylene blue – a potential anti-Alzheimer agent." Zeitschrift für Naturforschung B 73, no. 2 (2018): 99–108. http://dx.doi.org/10.1515/znb-2017-0165.

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AbstractMotivated by the medical interest in methylene blue as potential anti-Alzheimer agent, the charge densities of three salt structures containing the methylene blue cation with nitrate (as dihydrate), chloride (as pentahydrate) and thiocyanate counter-ions were generated by application of the invariom formalism and examined. The so-obtained charge density distributions were analyzed using the QTAIM formalism to yield bond topological and atomic properties. The atomic charges on the methylene blue cation indicate a delocalized charge distribution; only a small positive charge on the sulfu

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41

Dinur, Uri. "Analytical representations of atomic partial charges and charge fluxes in dissociating systems." Journal of Molecular Structure: THEOCHEM 307 (April 1994): 73–80. http://dx.doi.org/10.1016/0166-1280(94)80119-3.

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42

Sawaryn, Andrzej, and W. Andrzej Sokalski. "Cumulative atomic multipole moments and point charge models describing molecular charge distribution." Computer Physics Communications 52, no. 3 (1989): 397–408. http://dx.doi.org/10.1016/0010-4655(89)90114-8.

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43

Manz, Thomas A. "Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules." RSC Advances 10, no. 72 (2020): 44121–48. http://dx.doi.org/10.1039/d0ra06392d.

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44

Misiaszek, T., and M. M. Szostak. "Atomic charge distribution in 4-isopropylphenol molecule derived from atomic polar tensors." Journal of Molecular Structure 526, no. 1-3 (2000): 303–8. http://dx.doi.org/10.1016/s0022-2860(00)00522-6.

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45

Teodoro, Tiago Quevedo, and Roberto Luiz Andrade Haiduke. "Atomic charge and atomic dipole fluxes during stretching displacements in small molecules." Computational and Theoretical Chemistry 1005 (February 2013): 58–67. http://dx.doi.org/10.1016/j.comptc.2012.11.017.

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46

Xu, Fang, and Assunta Bonanno. "Solid-atomic particle charge transfer effects in atomic-like Auger electron emission." Surface Science 273, no. 1-2 (1992): L414—L418. http://dx.doi.org/10.1016/0039-6028(92)90262-5.

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47

Hättig, Christof, Bernd A. Hebβ, Georg Jansen, and János G. Ángyán. "Topologically partitioned dynamic polarizabilities using the theory of atoms in molecules." Canadian Journal of Chemistry 74, no. 6 (1996): 976–87. http://dx.doi.org/10.1139/v96-108.

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Frequency-dependent distributed polarizabilities have been determined from time-dependent Hartree–Fock calculations, using the partitioning of the molecular space suggested by Bader's topological theory of atoms in molecules. The basis set dependence of the distributed dynamic polarizabilities is analyzed in terms of the first few Cauchy moments, for the carbon monoxide, water, cyanogen, urea and benzene molecules. Two alternative relocalization schemes have been considered in order to reduce the number of distributed dynamic polarizability parameters. The first one, closely related to the ato

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48

Nogami, Makoto, Akira Sasahara, Toyoko Arai, and Masahiko Tomitori. "Atomic-scale electric capacitive change detected with a charge amplifier installed in a non-contact atomic force microscope." Applied Physics Express 9, no. 4 (2016): 046601. http://dx.doi.org/10.7567/apex.9.046601.

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49

Cioslowski, J., P. J. Hay, and J. P. Ritchie. "Charge distributions and effective atomic charges in transition-metal complexes using generalized atomic polar tensors and topological analysis." Journal of Physical Chemistry 94, no. 1 (1990): 148–51. http://dx.doi.org/10.1021/j100364a022.

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50

Femila Nirmal, N. S., and T. F. Abbs Fen Reji. "DFT and Molecular Docking Study of 2-[2-(4-Chlorophenylaminothiazol-5-yl]benzothiazole." Asian Journal of Chemistry 31, no. 3 (2019): 695–98. http://dx.doi.org/10.14233/ajchem.2019.21780.

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The title compound was computed by means of DFT chemical quantum calculations to obtain optimized molecular geometry, harmonic vibrational frequencies and atomic charges. Vibrational bands to the various structural groups and their importance were predicted by analyzing the vibrational spectra. The data showed that B3LYP method provide satisfactory data for assigning vibrational frequencies and structural properties.The HOMO and LUMO energies calculated permit the determination of atomic and molecular parameters and they also represented the transfer of charge in the molecule. Mulliken atomic

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