Online first articles
Articles not assigned to an issue 94 articles
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Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid – a comparative study
Authors (first, second and last of 5)
- Karpagavalli K
- Daisy Magdaline J
- Amjesh R
- Content type: Research
- Published: 03 February 2024
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Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides
Authors (first, second and last of 4)
- Valeriia V. Pavlova
- Pavlo V. Zadorozhnii
- Aleksandr V. Kharchenko
- Content type: Research
- Published: 02 February 2024
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A QSAR and similarity search based on 1,2-benzisothiazol-3-ones to identify potential new inhibitors of caspase-3
Authors
- Paula Beatriz Jesus Santos
- Eduardo Borges de Melo
- Content type: Research
- Published: 29 January 2024
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Analysis of ion-ion interactions in the crystal structure of triazaphenalenium hexahydropyrimidopyrimidinium bistosylate
Authors (first, second and last of 6)
- A. Timothy Royappa
- Petra Bombicz
- Ajay Lajmi
- Content type: Research
- Published: 26 January 2024
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Revealing conducting organic polymers’ interaction with cyanogen halides: DFT insights for enhanced gas sensing applications
Authors (first, second and last of 4)
- Urmi Khanom
- Joyanta K. Saha
- Mahmudur Rahman
- Content type: Research
- Published: 26 January 2024
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Effects of atomic electronegativity of halogen on excited state reactional behaviors for 4-chloro-2-[1-(4-methoxy-phenyl)-4,5-diphenyl-1H-imidazol-2-yl]-phenol compound: a theoretical study
Authors (first, second and last of 4)
- Chaozheng Li
- Mengmeng Hou
- Hao Dong
- Content type: Research
- Published: 24 January 2024
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A DFT study of the adsorption of vanillin on Al(111) surfaces
Authors (first, second and last of 8)
- Fethi Bouhadouache
- Hamza Allal
- Emna Zouaoui
- Content type: Research
- Published: 12 January 2024
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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
This is part of 1 collection: -
A DFT study of H2S adsorption and sensing on Ti, V, Cr and Sc doped graphene surfaces
Authors (first, second and last of 4)
- Ömer Faruk Tunalı
- Numan Yuksel
- M. Ferdi Fellah
- Content type: Research
- Published: 03 January 2024
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A molecular electron density theory study to understand intramolecular [3 + 2] cycloaddition reactions of azides and diazoalkanes
Authors (first, second and last of 4)
- Asmita Mondal
- Nivedita Acharjee
- Mrinmoy Chakraborty
- Content type: Research
- Published: 02 January 2024
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Synthesis, characterization and crystal structures of heteronuclear coordination polymers with 4-methylpyridine
Authors (first, second and last of 4)
- Seray Kekeç
- Güneş Süheyla Kürkçüoğlu
- Okan Zafer YeÅŸilel
- Content type: Research
- Published: 28 December 2023
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DFT investigation of physicochemical and antioxidant properties of fluorinated flavones
Authors (first, second and last of 4)
- Hamid Saeidian
- Azadeh Bakhtiari
- Kambiz Larijani
- Content type: Research
- Published: 23 December 2023
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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
This is part of 1 collection: -
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate
Authors
- Jan Janczak
- Content type: Research
- Published: 15 December 2023
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Gunther S. Stent’s centennial—a pioneer in structural biology and philosopher of science
Authors
- Istvan Hargittai
- Content type: EDITORIAL
- Published: 11 December 2023
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Dynamic stereochemistry at work: Configurational lability of nitrogen and sulfur atoms within a sulfonamide moiety as a cause of forming supramolecular diastereomers in crystals
Authors
- Daria P. Gerasimova
- Yana V. Veremeichik
- Olga A. Lodochnikova
- Content type: Research
- Published: 10 December 2023
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Thermodynamic transformations of entangled bulky organic monomers with long alkyl chains
Authors
- Kiminori Sato
- Content type: Research
- Published: 01 December 2023
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Adsorption behavior of VX nerve agent on X12Y12 nanocages: a density functional theory study
Authors (first, second and last of 5)
- Prince Makarios Paul S
- D. Parimala devi
- A. Abiram
- Content type: Research
- Published: 27 November 2023
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Theoretical investigation of the structural stability and electronic properties of Cu13-xMx and Cu55-xMx (M = Ni, In, Sn, Sb, x = 1–12) nanoparticles: a DFT approach
Authors (first, second and last of 6)
- Norah O. Alotaibi
- Saadullah G. Aziz
- Abdesslem Jedidi
- Content type: Research
- Published: 23 November 2023
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A mechanistic investigation of metal-free allylic fluorination of styrenes for the synthesis of allyl fluoride derivatives using density functional theory
Authors
- Harjinder Singh
- Vaneet Saini
- Content type: Research
- Published: 16 November 2023
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Synthesis, crystal structure, Hirshfeld surface analysis, energy framework, NBO-NLO analysis of new ethyl 2-benzoyl-3,3-bis(methylthio)acrylate
Authors (first, second and last of 7)
- Shaaban K. Mohamed
- Atazaz Ahsin
- Youness El Bakri
- Content type: Research
- Published: 11 November 2023
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Does P and Se doping effect molecular properties of S,N-heteroacene?
Authors
- Pubalee Sarmah
- Bapan Saha
- Pradip Kr. Bhattacharyya
- Content type: Research
- Published: 06 November 2023
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Syntheses, crystal structures, spectroscopic and thermal properties of 3D heteronuclear coordination polymers with 4-ethylpyridine and cyanide ligands
Authors (first, second and last of 4)
- Seray Kekeç
- Güneş Süheyla Kürkçüoğlu
- Onur Åžahin
- Content type: Research
- Published: 04 November 2023
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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
This is part of 1 collection: -
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
This is part of 1 collection: -
Investigations on thermal, dielectric, and quantum chemical calculations of 2-amino-5-chloropyridinium 4-aminobenzoate: a nonlinear optical material
Authors (first, second and last of 4)
- Kannan. V.
- Santha. A.
- Brahadeeswaran. S.
- Content type: Research
- Published: 28 October 2023
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Salts containing different amino acids: l-argininium ( +) sarcosine halogenides
Authors
- Gayane S. Tonoyan
- Gerald Giester
- Aram M. Petrosyan
- Content type: Research
- Published: 27 October 2023
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Effect of sulfur defects on the photoelectric and magnetic properties of metal-doped CrS2: first-principles study
Authors (first, second and last of 5)
- Huaidong Liu
- Lu Yang
- Yanshen Zhao
- Content type: Research
- Published: 20 October 2023
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Investigation of structural, spectral, and electronic properties of complexes resulting from the interaction of acetonitrile and hypohalous acids
Authors
- Mohammadmehdi Moradkhani
- Ali Naghipour
- Yunes Abbasi Tyula
- Content type: Research
- Published: 19 October 2023
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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
This is part of 1 collection: -
Insights into substitution effects and reactivity of Lindqvist-type polyoxometalates from DFT calculations
Authors (first, second and last of 4)
- Meriem Nassar
- Amar Saal
- Michael Springborg
- Content type: Research
- Published: 17 October 2023
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In silico investigations of high-energy density properties and effect of ring fusion on dinitropyrazole derivatives
Authors (first, second and last of 6)
- Thangavel Subramani
- Jothibaskar Natarajan
- Manivasakan Palanisamy‬
- Content type: Research
- Published: 14 October 2023
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Effect of C deuteration in forming isotopic polymorph of glycine silver nitrate
Authors (first, second and last of 5)
- R. Chitra
- R. R. Choudhury
- Himal Bhatt
- Content type: Research
- Published: 13 October 2023
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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
This is part of 1 collection: -
Enhanced antioxidant properties of novel curcumin derivatives: a comprehensive DFT computational study
Authors (first, second and last of 4)
- Yamina Boulmokh
- Karima Belguidoum
- Habiba Amira-Guebailia
- Content type: Research
- Published: 10 October 2023
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A simple access to hexahydropyrimidine from 1,3-diamine: synthesis and solid-state characterization
Authors (first, second and last of 7)
- Abdelkhalek Zerrouki
- Béatrice Nicolaï
- Sghir El Kadiri
- Content type: Research
- Published: 09 October 2023
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The methylene blue and phenol red photocatalytic degradation study by cyclodextrin-ZnO nanostructures
Authors
- A. Gharebaghi
- A. Heshmati Jannat Magham
- L. Hokmabadi
- Content type: Research
- Published: 21 September 2023
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Synthesis, crystal structure, and catechol oxidase activity of a di-nuclear paddle-wheel Cu (II) carboxylate complex
Authors (first, second and last of 6)
- Priyanka Chakraborty
- Abhishikta Chatterjee
- Subrata K. Dey
- Content type: Research
- Published: 19 September 2023
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Theoretical insights into the structural and magnetic properties of trimetallic Ni-Co–Rh nanoalloys
Authors
- Songül Taran
- Haydar Arslan
- Content type: Research
- Published: 18 September 2023
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Semi-coordination Cu–O bond on a copper complex featuring O,O-donor ligand as potential antibacterial agent: green synthesis, characterization, DFT, in-silico ADMET profiling and molecular docking studies
Authors (first, second and last of 4)
- Husna Syaima
- Wahyu Eko Prasetyo
- Venty Suryanti
- Content type: Research
- Published: 11 September 2023
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Erratum to: Tautomerism in acyl-pyrazolones and in a novel photolysis product—importance and impact of the accurate localization of hydrogen atoms in crystal structures
Authors (first, second and last of 6)
- Lorraine A. Malaspina
- Allan H. White
- Simon Grabowsky
- Content type: Erratum
- Published: 22 August 2017
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Theoretical study of borazine: cation–π (Be2+, Mg2+, and Ca2+) interaction
Authors
- Mahtab Fathi Rasekh
- Content type: Original Research
- Published: 05 February 2012
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Experimental and ab initio computational studies on 5-(4-aminophenyl)-4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine
Authors (first, second and last of 4)
- Muharrem Dinçer
- Namık Özdemir
- Orhan Büyükgüngör
- Content type: Original Research
- Published: 12 November 2008
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