Relevant bibliographies by topics / Hückel molecular orbital theory

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  1. Journal articles
  2. Dissertations / Theses
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Academic literature on the topic 'Hückel molecular orbital theory'

Author: Grafiati
Published: 6 September 2023
Last updated: 25 July 2025

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Journal articles on the topic "Hückel molecular orbital theory"

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MORALES-BAYUELO, ALEJANDRO, JUAN TORRES, and RICARDO VIVAS-REYES. "HÜCKEL TREATMENT OF PYRROLE AND PENTALENE AS A FUNCTION OF CYCLOPENTADIENYL USING LOCAL QUANTUM SIMILARITY INDEX (LQSI) AND THE TOPO-GEOMETRICAL SUPERPOSITION APPROACH (TGSA)." Journal of Theoretical and Computational Chemistry 11, no. 01 (2012): 223–39. http://dx.doi.org/10.1142/s0219633612500150.

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In this paper some of the characteristic of Hückel method, were exploited in order to obtain some important results, through a new technique with which it is possible to obtain non-degenerate characteristic values as in the case of pyrrole and allowing the expression of conjugated ring systems (Pentalene) as function of a system of diene monomer (Cyclopentadienyl). The local similarity index based on the Hirshfeld partitioning in the framework of conceptual Density Functional Theory (DFT), was introduced in the secular determinant of the Hückel method and was applied to Pyrrole molecule in ord
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Wolfe, Saul, Zheng Shi, C. E. Brion, et al. "Electron momentum spectroscopy of the frontier electrons of DABCO does not support an sp3 hybrid lone-pair description." Canadian Journal of Chemistry 80, no. 3 (2002): 222–27. http://dx.doi.org/10.1139/v01-201.

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The highest occupied molecular orbital (HOMO) and next-highest occupied molecular orbital (NHOMO) valence orbital electron density distributions of 1,4-diazabicyclo[2.2.2]octane (DABCO) have been investigated by electron momentum spectroscopy, a technique that probes the orbital-like nature of valence (frontier) electron transfer out of a molecule. The experimental results are compared to a range of 6-311++G** calculations to assess the relative merits of three different orbital models that have commonly been used in chemistry. The delocalized (correlated) canonical Kohn–Sham orbitals calculat
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Grado-Caffaro, M. A., and M. Grado-Caffaro. "A Molecular-Orbital Model for Amorphous Group IV Semiconductors." Active and Passive Electronic Components 20, no. 1 (1997): 41–44. http://dx.doi.org/10.1155/1997/65485.

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A theoretical model based on standard molecular-orbital theory and extended Hückel approach is proposed. This model is valid for amorphous group IV semiconductors and represents a substantial improvement of the state of the art.
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Langler, Richard Francis, та Laura Precedo. "On the possibilities of π-ylides". Canadian Journal of Chemistry 68, № 6 (1990): 939–41. http://dx.doi.org/10.1139/v90-146.

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A systematic survey of substituted annulenes, using zeroth order Hückel theory, has uncovered a subclass of such structures which are predicted to have very substantial charge separation. An examination of selected structures by MNDO semi-empirical molecular orbital computations provided support for the Hückel descriptions. Such compounds may be of immediate interest to those pursuing synthetic or mechanistic problems which involve cycloaddition reactions. Keywords: π-ylides.
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Sharma, Brahama D. "Molecular Orbital (Hückel) Theory and Linus Pauling: A Historical Perspective." Journal of Chemical Education 73, no. 8 (1996): 746. http://dx.doi.org/10.1021/ed073p746.

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Rashed, Effat A. "Calculations of Constant-Height STM Images of Fullerene C60 Adsorbed onto a Surface." Journal of Spectroscopy 2023 (June 21, 2023): 1–7. http://dx.doi.org/10.1155/2023/8841630.

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Constant-height scanning tunneling microscopy (STM) images of a C60 molecule adsorbed onto a surface were calculated using symmetry-adapted Hückel molecular orbitals (HMOs). Three adsorption orientations of C60 are considered. The interaction between the C60 molecule and the surface was treated using symmetry arguments only. Projection operators were used to generate symmetry-adapted HMOs of the molecule. These orbitals were then used to construct idealized constant-height STM images using the simple tunneling theory of Tersoff and Hamann. A comparison is made with published experimental STM m
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Teschmit, Grit, P. Strauch, A. Barthel, J. Reinhold, and R. Kirmse. "EPR-Einkristall-Untersuchungen an (n-Bu4N)2[Cu(dmit)2] im antiferromagnetisch gekoppelten Wirtsgitter (n-Bu4N)2[(dmit)Cu(tto)Cu(dmit)]: Ein Beitrag zur Aufklärung der sogenannten „paramagnetischen Verunreinigung“ im Wirtsgitter / A Single Crystal EPR Investigation on (n-Bu4N)2[Cu(dmit)2] in the Antiferromagnetically Coupled Host Lattice (n-Bu4N)2[(dmit)Cu(tto)Cu(dmit)]: A Contribution to the Nature of the So-called “Paramagnetic Impurities”." Zeitschrift für Naturforschung B 54, no. 7 (1999): 832–38. http://dx.doi.org/10.1515/znb-1999-0702.

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Single-crystal EPR investigations on the paramagnetic CuII impurity present in the binuclear antiferromagnetically coupled complex (n-Bu4N)2[(dmit)CuII(tto)CuII,(dmit)] (dmit = dimercaptoisotrithion, tto = tetrathiooxalate) identify the mononuclear S =½ complex [CuII(dmit)2]2− as being responsible for the observed EPR spectra. The 63Cu hyperfine structure data as well as the data obtained from density functional theory (DFT) and extended Hückel theory molecular orbital (EHT-MO) calculations were used to characterize the spin-density distribution of the copper complex.
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Dumont, Randall S. "Effects of charging and polarization on molecular conduction via the source-sink potential method." Canadian Journal of Chemistry 92, no. 2 (2014): 100–111. http://dx.doi.org/10.1139/cjc-2013-0227.

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The current−voltage relationships of butadiene and octatetraene are computed using the source-sink potential method with self-consistent Hückel theory. Molecular orbital resonances appear as steps in current, considerably broader than the resonances in the transmission spectrum at any specific bias. This broadening is due primarily to the charging of the molecule as bias increases. A perturbation theory based model is derived to account for the observations. In the case of octatetraene, the HOMO resonance manifests at high voltage when the HOMO energy is raised to the Fermi level of the plus e
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Chauvin, Remi, Christine Lepetit, Valérie Maraval, and Léo Leroyer. "Variation of aromaticity by twisting or expanding the ring content." Pure and Applied Chemistry 82, no. 4 (2010): 769–800. http://dx.doi.org/10.1351/pac-con-09-11-07.

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Generalization of the Hückel rule predicts that the (anti)aromaticity of a neutral ring is qualitatively reverted upon a single twist of the π-orbital array (Möbius interconversion), and is preserved upon expansion of all the bonds by single C2 units (ring carbo-merization). These opposite effects are addressed from quantitative theoretical and experimental standpoints, respectively. (i) According to most resonance energy (RE) schemes, the RE value of a Möbius ring is not the opposite of that of the Hückel version. This also applies to the Aihara’s and Trinajstic’s topological resonance energy
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Litofsky, Joshua, and Rama Viswanathan. "Introduction to Computational Chemistry: Teaching Hückel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization." Journal of Chemical Education 92, no. 2 (2014): 291–95. http://dx.doi.org/10.1021/ed500376q.

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Dissertations / Theses on the topic "Hückel molecular orbital theory"

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Wang, Yanbin. "Molecular Modeling Study of Oxidative Degradation of Polyperfluoroethers Catalyzed by Iron Fluoride Surfaces : An Extended Hückel Theory Approach." Thesis, University of North Texas, 1995. https://digital.library.unt.edu/ark:/67531/metadc278315/.

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Extended Hückel methods are known to be a useful tool in understanding surface phenomena. Important quantities about atoms and chemical bonds can be obtained from this computationally simple method, although caution must be exercised in interpreting the results. Application of Extended Hückel calculations to large metal clusters reveals the role of d orbitals in solids. Basic ideas of constructing model compounds have been developed. Several model systems for surface chemisorption processes are constructed in order to understand the surface catalyzed oxidative degradation of polyperfluoroether
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Zimmerman, Steven. "Hückel Energy of a Graph: Its Evolution From Quantum Chemistry to Mathematics." Master's thesis, University of Central Florida, 2011. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/4729.

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The energy of a graph began with German physicist, Erich Hückel's 1931 paper, Quantenttheoretische Beiträge zum Benzolproblem. His work developed a method for computing the binding energy of the pi]-electrons for a certain class of organic molecules. The vertices of the graph represented the carbon atoms while the single edge between each pair of distinct vertices represented the hydrogen bonds between the carbon atoms. In turn, the chemical graphs were represented by an n x n matrix used in solving Schrödinger's eigenvalue/eigenvector equation. The sum of the absolute values of these graph ei
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Haggerston, Darren. "Some studies in the gas phase using photoelectron spectroscopy." Thesis, University of Southampton, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.262155.

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Yu, Jenwei Roscoe. "Methane activation over molybdenum disulfide, molybdenum carbide, and silver(110). Molecular orbital theory." Case Western Reserve University School of Graduate Studies / OhioLINK, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=case1059138320.

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Graham, John Patrick. "Applications of molecular orbital theory in the structure, bonding and reactivity of inorganic molecules /." The Ohio State University, 1996. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487941504295077.

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Jen, Shu-Fen. "Oxidation and reduction of carbon monoxide and methane carbon-hydrogen bond activation: Molecular orbital theory." Case Western Reserve University School of Graduate Studies / OhioLINK, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=case1056129369.

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Dinsmore, David Raymond. "A model for computational undergraduate research using molecular orbital theory and a low-cost unix workstation /." Lynchburg, Va. : Liberty University, 2004. http://digitalcommons.liberty.edu.

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Moncrieff, D. "Application of the configuration interaction wavefunction on the study of ionisation effects." Thesis, University of Manchester, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.376583.

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Smith, Stephen. "Ab initio molecular orbital calculations : a comparison of theory and experiment for some current problems in chemistry." Thesis, University of Manchester, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.237282.

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Sonnenberg, Jason Louis. "Structure and reactivity studies of environmentally relevant actinide-containing species using relativistic density functional theory." Connect to resource, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1124308219.

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Thesis (Ph. D.)--Ohio State University, 2005.<br>Title from second page of PDF file. Document formatted into pages; contains xxiii, 151 p.; also includes graphics (some col.). Includes bibliographical references (p. 140-151). Available online via OhioLINK's ETD Center
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Books on the topic "Hückel molecular orbital theory"

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Tedder, John M. Pictorial orbital theory. Pitman, 1985.

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J, Hehre Warren, ed. Ab initio molecular orbital theory. Wiley, 1986.

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Albright, Thomas A. Problems in molecular orbital theory. Oxford University Press, 1992.

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Udagawa, Taro. Multi-component molecular orbital theory. Nova Science Publishers, 2009.

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Udagawa, Taro. Multi-component molecular orbital theory. Nova Science Publishers, 2008.

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Dias, Jerry Ray. Molecular Orbital Calculations Using Chemical Graph Theory. Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-77894-0.

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Dias, Jerry Ray. Molecular orbital calculations using chemical graph theory. Springer-Verlag, 1993.

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8

Leeuwen, P. W. N. M. van, Morokuma K. 1934-, and Lenthe Joop H. van, eds. Theoretical aspects of homogeneous catalysis: Applications of ab initio molecular orbital theory. Kluwer Academic, 1995.

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9

Mulliken, Robert S. Life of a Scientist: An Autobiographical Account of the Development of Molecular Orbital Theory. Springer Berlin Heidelberg, 1989.

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Mulliken, Robert Sanderson. Life of a scientist: An autobiogrphical account of the development of molecular orbital theory with an introductory memoir by Friedrich Hund. Springer-Verlag, 1989.

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Book chapters on the topic "Hückel molecular orbital theory"

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Dua, Amita, and Chayannika Singh. "Hückel Molecular Orbital Theory." In Quantum Chemistry. CRC Press, 2024. http://dx.doi.org/10.1201/9781003490135-10.

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Prasad, Ram Yatan, and Pranita. "Hückel Molecular Orbital Theory/Method." In Computational Quantum Chemistry, 2nd ed. CRC Press, 2021. http://dx.doi.org/10.1201/9781003133605-13.

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Cvetković, Dragoš. "Characterizing properties of some graph invariants related to electron charges in the Hückel molecular orbital theory." In Discrete Mathematical Chemistry. American Mathematical Society, 2000. http://dx.doi.org/10.1090/dimacs/051/06.

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Rousseau, Roger, and Stephen Lee. "Topological Control of Molecular Orbital Theory: A Comparison of µ2-Scaled Hückel Theory and Restricted Hartree-Fock Theory for Boranes and Carboranes." In Graph Theoretical Approaches to Chemical Reactivity. Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-1202-4_3.

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Helgaker, Trygve, Poul Jørgensen, and Jeppe Olsen. "Orbital Rotations." In Molecular Electronic-Structure Theory. John Wiley & Sons, Ltd, 2014. http://dx.doi.org/10.1002/9781119019572.ch3.

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Yasui, Jun. "Algebraic Molecular Orbital Theory". У The DV-Xα Molecular-Orbital Calculation Method. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-11185-8_2.

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Kazansky, L. R. "Physical Methods in Studying Polyoxometalates: Extended HÜCkel Molecular Orbital Calculations and Spectroscopic Properties." In Polyoxometalate Molecular Science. Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-010-0091-8_5.

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Johnson, Adam R., and Chip Nataro. "Teaching Molecular Orbital Theory Better." In ACS Symposium Series. American Chemical Society, 2020. http://dx.doi.org/10.1021/bk-2020-1370.ch005.

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Anderson, Alfred B. "Molecular Orbital Theory of Surfaces." In The Handbook of Surface Imaging and Visualization. CRC Press, 2022. http://dx.doi.org/10.1201/9780367811815-33.

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Jug, K., and M. S. Gopinathan. "Valence in Molecular Orbital Theory." In The Concept of the Chemical Bond. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-61277-0_3.

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Conference papers on the topic "Hückel molecular orbital theory"

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Jones, Inke, Tamath J. Rainsford, Samuel P. Mickan, and Derek Abbott. "Ab initio molecular orbital theory: a tool for THz spectroscopic investigation." In Microelectronics, MEMS, and Nanotechnology, edited by Derek Abbott, Yuri S. Kivshar, Halina H. Rubinsztein-Dunlop, and Shanhui Fan. SPIE, 2005. http://dx.doi.org/10.1117/12.638131.

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Dincer, S., M. S. Dincer, H. Duzkaya, and S. S. Tezcan. "Analysis of Molecular Orbital Properties of SF6 with Density Functional Theory (DFT)." In 2019 3rd International Symposium on Multidisciplinary Studies and Innovative Technologies (ISMSIT). IEEE, 2019. http://dx.doi.org/10.1109/ismsit.2019.8932772.

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Kadoya, Ryushi, Mitsuki Fujimori, Ryosuke Takeda, et al. "Specific interactions between M. tuberculosis CYP130 and its inhibitors: Molecular simulations using ab initio fragment molecular orbital method." In 2016 International Conference On Advanced Informatics: Concepts, Theory And Application (ICAICTA). IEEE, 2016. http://dx.doi.org/10.1109/icaicta.2016.7803092.

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Dong, Yanhua, Yanfeng Song, Hakima Abou-Rachid, Dong-Qing Wei, and Xi-Jun Wang. "Decomposition Mechanism Studies of Energetic Molecules Using HOMO and LUMO Orbital Energy Driven Molecular Dynamics." In THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY—2008. AIP, 2009. http://dx.doi.org/10.1063/1.3108386.

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Tomioka, Shogo, Haruki Sougawa, Hiromi Ishimura, et al. "Molecular dynamics and ab initio molecular orbital calculations on conformational change of amyloid-ß monomers in an in vivo amyloid-ß nonamer." In 2017 International Conference on Advanced Informatics, Concepts, Theory, and Applications (ICAICTA). IEEE, 2017. http://dx.doi.org/10.1109/icaicta.2017.8090992.

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Senjaya, Deriyan, Ananto A. Prabowo, and Ronald Hartanto. "The study of roselle flower (Hibiscus sabdariffa L.) antioxidants reactivity based on Frontier Molecular Orbital (FMO) theory." In THE 8TH INTERNATIONAL CONFERENCE AND WORKSHOP ON BASIC AND APPLIED SCIENCE (ICOWOBAS) 2021. AIP Publishing, 2023. http://dx.doi.org/10.1063/5.0103686.

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Maruizumi, Takuya, Jiro Ushio, and Masanobu Miyao. "Molecular Orbital Theory Examination into the Improvement of Gate Oxide Integrity with the Incorporation of Nitrogen and Fluorine." In 1997 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 1997. http://dx.doi.org/10.7567/ssdm.1997.a-1-3.

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Ishimura, Hiromi, Ryushi Kadoya, Kanako Shimamura та ін. "Ab initio fragment molecular orbital calculations on the specific interactions between amyloid-β peptides in an in vivo amyloid-β fibril". У 2016 International Conference On Advanced Informatics: Concepts, Theory And Application (ICAICTA). IEEE, 2016. http://dx.doi.org/10.1109/icaicta.2016.7803094.

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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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Cunningham, Connor, Srajan Pillai, Jeong Ho You, Jaehoon Ji, and Jong Hyun Choi. "Photo-Switchable Optical Property of Two-Dimensional Transition Metal Dichalcogenides." In ASME 2023 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2023. http://dx.doi.org/10.1115/imece2023-111520.

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Abstract Transition metal dichalcogenides (TMDCs) have received much attention for optoelectronic applications because of their band gap transition from indirect to direct as they decrease from multilayer to monolayer. Recent studies have experimented with the use of photochromic molecules to optically control the charge transport of two-dimensional (2D) TMDCs. In this work, a numerical study using density functional theory has been performed to test the possibility to control the optical property of 2D TMDC monolayers with various photochromic molecules. When the photochromic molecule’s highe
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Reports on the topic "Hückel molecular orbital theory"

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Anderson, Alfred B., Paul Shiller, Eugene A. Zarate, Claire A. Tessier-Youngs, and Wiley J. Youngs. Bonding in Transition Metal Silyl Dimers. Molecular Orbital Theory. Defense Technical Information Center, 1989. http://dx.doi.org/10.21236/ada208269.

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