Collection
Column: Foundation of Structural Science
- Submission status
- Open
- Open for submission from
- 15 June 2022
- Submission deadline
- Ongoing
Building upon and following the example of our successful column “Paradigms and Paradoxes,” coordinated by Consulting Editor Joel F. Liebman, Structural Chemistry opens a new column, “Foundation of Structural Science” to be coordinated by Istvan Hargittai. This column provides the possibility of contributions dealing with historical aspects, personalia, discussion of general principles of structural chemistry and related areas, and other relevant topics. The title of the new column is broader than structural chemistry on purpose. Our journal has also expanded beyond structural chemistry toward structural biology, areas of physics, and materials science. Crystallography itself has been considered the science of structures already for a long time.
Our past experience shows that quite a few papers that could be considered to belong to this new column have generated rather large, sometimes even record, numbers of downloads. Contributions may be research papers, brief communications, reviews, remembrances, obituaries, accounts of laboratories, and suchlike. Potential contributions should be submitted as any other contribution to our journal, and they will be processed as any other contribution. Please indicate upon submission if the contribution is intended for the column “Foundation of Structural Science.”
Editors
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Istvan Hargittai
Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, P.O. Box 91, Hungary
Articles (32 in this collection)
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Crystal structure, packing features, DFT evaluation of intermolecular hydrogen bonds, and crystal lattice energy of a polymorph of 4-oxo-4-phenylbutanoic acid
Authors (first, second and last of 6)
- Vyacheslav S. Grinev
- Anna E. Sklyar
- Alevtina Yu. Yegorova
- Content type: Research
- Published: 14 June 2024
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Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations
Authors
- Pabitra Narayan Samanta
- Devashis Majumdar
- Jerzy Leszczynski
- Content type: Research
- Published: 30 April 2024
- Pages: 1059 - 1073
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Synthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1,2,4-triazol-5-one (NTO):acridine
Authors (first, second and last of 8)
- Nilgün Şen
- Jean-François Pons
- Akachai Khumsri
- Content type: Research
- Published: 30 April 2024
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Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the Cu(II) complex with 3-nitro-4-aminobenzoic acid
Authors (first, second and last of 10)
- F. S. Narmanova
- Kh. Kh. Turaev
- J. M. Ashurov
- Content type: Research
- Published: 09 April 2024
- Pages: 1641 - 1648
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The structure and Hirshfeld surface analysis of the 4-amino 3-nitrobenzoic acid triclinic polymorph
Authors (first, second and last of 10)
- F. S. Narmanova
- Kh. Kh. Turaev
- J. M. Ashurov
- Content type: Research
- Published: 25 March 2024
- Pages: 953 - 960
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Exploring two distinct crystallization pathways of pyridinoyl-hydrazone derivatives of isosteviol: true and pseudosymmetric homochiral motifs
Authors (first, second and last of 4)
- Daria P. Gerasimova
- Robert R. Fayzullin
- Olga A. Lodochnikova
- Content type: Research
- Published: 29 February 2024
- Pages: 1003 - 1019
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Theoretical investigation on the effect of additional hydrogen bonded network on the ground state double proton transfer of 2-aminopyrazine-H2O compound
Authors
- Jing Zhang
- Hua Fang
- Content type: Research
- Published: 06 January 2024
- Pages: 1229 - 1239
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Crystallographic, thermal, and solid-state photoluminescent investigations of a di-benzoate ester modified benzoxazine dimer derivative
Authors (first, second and last of 10)
- Natapol Suetrong
- Pongsakorn Kanjanaboos
- Worawat Wattanathana
- Content type: Research
- Published: 15 December 2023
- Pages: 1173 - 1182
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Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) clusters
Authors (first, second and last of 8)
- Kai Wang
- Chaoyong Wang
- Junji Guo
- Content type: Research
- Published: 31 October 2023
- Pages: 1021 - 1029
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Crystal structures and properties of two aromatic carboxylic acid-based medicinal salts of paliperidone
Authors (first, second and last of 6)
- Zheng Shen
- Jian Chen
- Baiwang Sun
- Content type: Research
- Published: 30 October 2023
- Pages: 967 - 975
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A theoretical study of the reactivity of 5-fluorouracil toward superoxide radical anion and hydroperoxyl radical
Authors
- Tatsushi Nakayama
- Content type: Research
- Published: 23 October 2023
- Pages: 65 - 73
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Molecular dynamics simulation of potassium perfluorooctanesulfonate at the oil/water interface
Authors (first, second and last of 5)
- Rui Jiang
- Xianwu Jing
- Xueping Zhang
- Content type: Research
- Published: 19 October 2023
- Pages: 897 - 906
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Molecular docking, expounding the regiospecificity, stereoselectivity, and the mechanism of [5+2] cycloaddition reaction between ethereal ether and oxidopyrylium
Authors (first, second and last of 9)
- Anas Ouled Aitouna
- Noureddine Mazoir
- Radomir Jasiński
- Content type: Research
- Published: 12 October 2023
- Pages: 841 - 852
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Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials
Authors (first, second and last of 6)
- Muhammad Nouman
- Areeba Asif
- Norah A. M. Alsaif
- Content type: Research
- Published: 23 August 2023
- Pages: 641 - 658
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Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol
Authors (first, second and last of 7)
- K. Loganathan
- A. Anandan
- Perumal Venkatesan
- Content type: Research
- Published: 19 August 2023
- Pages: 627 - 640
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The intelligence way of economical synthesis strategies of an N-alkylcarbazole
Authors (first, second and last of 11)
- Mohamed Jabha
- Mohammed El Mesky
- Ahmad Oubair
- Content type: Research
- Published: 15 August 2023
- Pages: 605 - 614
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Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory
Authors
- Yuxuan Zhang
- Bin Chen
- Content type: Research
- Published: 08 August 2023
- Pages: 583 - 594
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Discovery of novel indoleamine 2,3-dioxygenase-1 (IDO-1) inhibitors: pharmacophore-based 3D-QSAR, Gaussian field-based 3D-QSAR, docking, and binding free energy studies
Authors (first, second and last of 5)
- Kamal Tabti
- Abdelouahid Sbai
- Mohammed Bouachrine
- Content type: Research
- Published: 03 August 2023
- Pages: 135 - 160
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Characterization and properties of a new insensitive explosive co-crystal composed of trinitrotoluene and pyrene
Authors (first, second and last of 4)
- Nilgün Şen
- Nazife Aslan
- Irem Teciman
- Content type: Research
- Open Access
- Published: 29 July 2023
- Pages: 553 - 567
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Study the structures and electronic properties of CsSin− (n = 5–16) clusters by ab initio global search
Authors (first, second and last of 5)
- Kai Wang
- Shuai Xu
- Yapeng Zhao
- Content type: Research
- Published: 06 July 2023
- Pages: 511 - 517
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Theoretical investigation of new series diphenylsulfone derivatives suitable candidates for organic light-emitting diodes (OLEDS) applications
Authors
- Faeq A. AL-Temimei
- Bahjat S. Hameed
- Content type: Research
- Published: 04 July 2023
- Pages: 161 - 179
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Quantum chemical study on inclusion of linalool into cucurbiturils
Authors (first, second and last of 6)
- Kye-Ryong Sin
- Chol-Jin Kim
- Myong-Bok Kim
- Content type: Research
- Published: 03 June 2023
- Pages: 413 - 420
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Comparative study of electron transfer dynamics in Re(I)-polypyridyl Cd-chalcogenide nanocomposites for high-performance dye-sensitized solar cells
Authors (first, second and last of 5)
- Subhankar Choudhury
- Abdul Ashik Khan
- Narendra Nath Ghosh
- Content type: Research
- Published: 03 June 2023
- Pages: 371 - 381
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Study insights into the different cyclization mechanisms of ethyl cyanoacetate with salicylaldehyde and efficient synthesis of coumarin-3-carboxylate ester
Authors (first, second and last of 6)
- Si-Han Wei
- Yu Luo
- Mo-Han Yu
- Content type: Research
- Published: 29 May 2023
- Pages: 341 - 348
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Molecular modeling and investigation of optoelectronic behaviour of metal substituted triamantane
Authors
- Santosh Kumar Yadav
- Ajeet Singh
- Content type: Research
- Published: 29 May 2023
- Pages: 349 - 360
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Electronic effects of substituents on the reactivity of silenes: a computational analysis
Authors
- Amrutha Kizhuvedath
- Jose John Mallikasseri
- Jomon Mathew
- Content type: Research
- Published: 27 April 2023
- Pages: 119 - 133
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Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach
Authors
- Marziyeh Mohammadi
- Content type: Research
- Published: 17 April 2023
- Pages: 2347 - 2364
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Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches
Authors (first, second and last of 4)
- K. N. Munny
- Tanvir Ahmed
- Siraj Ud Daula Shamim
- Content type: Research
- Published: 08 March 2023
- Pages: 2089 - 2105
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The study of stereoselectivity and mesomeric effect of N-nitrosamines via 1H NMR spectroscopy
Authors
- Nahid Yaghmaeiyan
- Mahdi Mirzaei
- Abdolhamid Bamoniri
- Content type: Research
- Published: 19 January 2023
- Pages: 1489 - 1496
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Hydrogen-bonded structure and optical nonlinearities in the proton-transfer complex of 8-hydroxy-5-nitroquinoline with ρ-toluenesulfonic acid
Authors (first, second and last of 4)
- Shanmugam Sivaraman
- R. Markkandan
- Subbiah Meenakshisundaram
- Content type: Research
- Published: 12 January 2023
- Pages: 1801 - 1815
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Initiating a new column: Foundation of structural science
Authors
- Istvan Hargittai
- Content type: EDITORIAL
- Published: 13 May 2022
- Pages: 1001 - 1001