Online first articles
Articles not assigned to an issue 70 articles
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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 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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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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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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