Online first articles
Articles not assigned to an issue 71 articles
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In memoriam: Peter Politzer: A life to be truly celebrated
Authors
- Jane S. Murray
- Content type: Brief Report
- Published: 22 May 2024
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Theoretical study on the structure and properties of energetic salts with catenated N11 cation
Authors
- Wei-Wei Pu
- Arunkumar Ammasi
- Xue-Hai Ju
- Content type: Research
- Published: 20 May 2024
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Comments on the review process
Authors
- Roald Hoffmann
- Content type: GUEST EDITORIAL
- Published: 18 May 2024
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Reactions of chlorophyll with hydroxyl radicals via RAF, HAT and SET mechanisms: A theoretical study
Authors
- Swarnadeep Biswas
- Pradeep Kumar Shukla
- Content type: Research
- Published: 16 May 2024
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Radical scavenging mechanism of aryl carbamate: a computational case study using 3-morpholinopropyl phenyl carbamate
Authors
- Chhinderpal Kaur
- Debasish Manda
- Content type: Research
- Published: 10 May 2024
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Combined computational and experimental studies of tripropylammonium 2-sulfobenzoate protic ionic liquid
Authors (first, second and last of 6)
- Irina V. Fedorova
- Liudmila E. Shmukler
- Lyubov P. Safonova
- Content type: Research
- Published: 08 May 2024
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José Elguero – an introduction and tribute
Authors
- Istvan Hargittai
- Content type: EDITORIAL
- Published: 02 May 2024
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Seventy-three years riding heterocycles
Authors
- José Elguero
- Content type: Brief Report
- Open Access
- Published: 01 May 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
This is part of 1 collection: -
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
This is part of 1 collection: -
Structural, electrical, optical, and DFT studies of phenothiazine-based D–π–A frameworks for dye-sensitized solar cell applications
Authors (first, second and last of 4)
- K. S. Dhivya
- C. Senthilkumar
- P. Srinivasan
- Content type: Research
- Published: 30 April 2024
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The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation
Authors (first, second and last of 4)
- Jagannath Chowdhury
- Purnananda Garu
- Swarup Chattopadhyay
- Content type: Research
- Published: 20 April 2024
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Germylene energetics: spectroscopic constants and bond dissociation energies of GeX, GeX−, GeX+, GeX2, GeX2− and GeX2+ (X = F, Cl, Br and I)
Authors
- Sudeshna Ghosh
- Tapas Kumar Ghosh
- Content type: Research
- Published: 20 April 2024
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Molecular dynamics studies on interfacial interactions between imidazolium-based ionic liquids and carbon nanotubes
Authors
- Rima Biswas
- Prateek Banerjee
- Kavathekar Soham Sudesh
- Content type: Research
- Published: 13 April 2024
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Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes
Authors (first, second and last of 6)
- Swah Mohd. Nashre-ul-Islam
- Kamala Kanta Borah
- Diego M. Gil
- Content type: Research
- Published: 13 April 2024
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Elucidating the mechanistic sensing capability of novel tetragonal graphene quantum dot towards tobacco alkaloids: a DFT study
Authors (first, second and last of 9)
- Maria Liaqat
- Junaid Yaqoob
- Saad M. Alshehri
- Content type: Research
- Published: 13 April 2024
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Crystal structure of (Z)-10-(bromoiodomethylene)phenanthren-9(10H)-one: halogen bond and mechanism implication
Authors (first, second and last of 6)
- Pakorn Bovonsombat
- Miriam Rossi
- Jing Ting We
- Content type: Research
- Published: 11 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
This is part of 1 collection: -
Electronic structure and magnetism manipulation of non-metal-doped monolayer chromium disulfide under strain
Authors (first, second and last of 5)
- Huaidong Liu
- Lu Yang
- Xingbin Wei
- Content type: Research
- Published: 06 April 2024
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The base flipping of A-DNA—a molecular dynamic simulation study
Authors
- Shudong Wang
- Xuan Zheng
- Jingjie Wu
- Content type: Research
- Published: 01 April 2024
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Substituted carboxylate and dipyridyl assisted Cd(II) coordination network: structural elucidation, photoluminescence, TGA, and DFT interpretation
Authors (first, second and last of 4)
- Kuheli Das
- Chiara Massera
- Amitabha Datta
- Content type: Research
- Published: 28 March 2024
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Crystal structure, third-order nonlinear optical property relationship, density functional theory, and in silico bio activity of organic non-centrosymmetric crystal (E)-1-(thiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one
Authors (first, second and last of 7)
- D. Sateesha
- Sampath Chinnam
- S. Raghavendra
- Content type: Research
- Published: 28 March 2024
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Degradation kinetics and prediction of primary intermediates of cephalexin in aqueous media
Authors
- Seyda Aydogdu
- Arzu Hatipoglu
- Content type: Research
- Published: 27 March 2024
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Features of contraction of solids: cooling vs pressing
Authors
- Stepan S. Batsanov
- Content type: Research
- Published: 26 March 2024
This is part of 1 collection: -
What is Life? – 80 years: from Erwin Schrödinger to Paul Nurse
Authors
- Istvan Hargittai
- Content type: EDITORIAL
- Published: 22 March 2024
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Exploring the hydrogen-bonded interactions of vanillic acid with atmospheric bases: a DFT study
Authors
- Thainnar Sales de Oliveira
- Angsula Ghosh
- Puspitapallab Chaudhuri
- Content type: Research
- Published: 14 March 2024
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Remembering Benoit Mandelbrot on his centennial – His fractal geometry changed our view of nature
Authors
- Istvan Hargittai
- Content type: IN MEMORIAM
- Published: 09 March 2024
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A highly porous phosphonocarboxylate metal–organic framework for hydrogen storage
Authors (first, second and last of 6)
- Lan Li
- Sa-Sa Xia
- Zhi Chen
- Content type: Research
- Published: 07 March 2024
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Elucidation of the enantiomer migration order of atenolol by theoretical calculations
Authors
- Pollyanna P. Maia
- Luciana Guimarães
- Clebio S. Nascimento Jr.
- Content type: Brief Report
- Published: 07 March 2024
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DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde
Authors
- Vahideh Hadigheh Rezvan
- Yavar Aminivand
- Content type: Research
- Published: 04 March 2024
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Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters
Authors (first, second and last of 5)
- Zhimei Tian
- Qianqian Liu
- Junxian Zhao
- Content type: Research
- Published: 02 March 2024
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Computational insight into the Fe(II) chelation of Hibiscetin for the enhanced antioxidant activity
Authors
- C. Ragi
- K. Muraleedharan
- Content type: Research
- Published: 02 March 2024
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A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation
Authors (first, second and last of 6)
- Faiza Chekkal
- Noura Naili
- Nawel Redjem
- Content type: Research
- Published: 27 February 2024
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Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide
Authors (first, second and last of 5)
- Tatiana N. Borodina
- Vladimir I. Smirnov
- Andrey V. Ivanov
- Content type: Research
- Published: 26 February 2024
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Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi
Authors
- Istvan Hargittai
- Content type: EDITORIAL
- Published: 23 February 2024
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Persuasive phytoestrogenic imidazole-based selenium N-heterocyclic carbenes: electronic, structural, and in silico anticancer potential investigations
Authors (first, second and last of 6)
- Sadaf Mutahir
- Muhammad Asim Khan
- Muhammad Atif Tariq
- Content type: Research
- Published: 22 February 2024
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Study of the structure of 1,3-disubstituted thiacalix[4]arenes with phthalimide and imine groups using vibrational and NMR spectroscopy
Authors (first, second and last of 7)
- Victor L. Furer
- Alexandr E. Vandyukov
- Igor S. Antipin
- Content type: Research
- Published: 20 February 2024
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Harnessing of non-covalent interaction in novel [Ni(en)3](2-chlorophenylacetate)2 second sphere complex: Synthesis, characterization, single crystal structural, DFT, and Hirshfeld surface analysis
Authors (first, second and last of 7)
- Priti Bansal
- Anju Saini
- Valeria Ferretti
- Content type: Research
- Published: 20 February 2024
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Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal
Authors (first, second and last of 4)
- Abrar U. Hassan
- Sajjad H. Sumrra
- Saad M. Alshehri
- Content type: Research
- Published: 17 February 2024
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From single Cu atoms to sub-nanometric copper clusters deposited on TiO2: a DFT study
Authors
- Dorota Rutkowska-Zbik
- Agnieszka Drzewiecka-Matuszek
- Renata Tokarz-Sobieraj
- Content type: Research
- Published: 16 February 2024
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Ultrasound irradiation synthesis of novel copper(II) complex with the 2-thiophenimidazoline ligand: SC-XRD, HSA, and DFT study
Authors (first, second and last of 8)
- Hadi Kargar
- Mehdi Fallah-Mehrjardi
- Mahdieh Asgari Bajgirani
- Content type: Research
- Published: 15 February 2024
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Theoretical analysis of mechanism and regio- and stereoselectivity of 1, 3-dipolar cycloaddition of cyclic nitrone and substituted alkenes by DFT method
Authors
- Samir Bouacha
- Content type: Research
- Published: 14 February 2024
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Docking, DFT, and structural study of N-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl)benzamide
Authors (first, second and last of 9)
- Khalaf A. Jasim
- Nazk Mohammed Aziz
- Andre J. Gesquiere
- Content type: Research
- Published: 13 February 2024
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Polyiodides of amino acids. l-proline triiodides
Authors (first, second and last of 4)
- Gerald Giester
- Vahram V. Ghazaryan
- Aram M. Petrosyan
- Content type: Research
- Published: 09 February 2024
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Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook
Authors
- M. S. Jyothi
- V. Nagarajan
- R. Chandiramouli
- Content type: Research
- Published: 07 February 2024
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The prediction of crystal densities of a big data set using 1D and 2D structure features
Authors (first, second and last of 9)
- Xianlan Li
- Dingling Kong
- Aimin Pang
- Content type: Research
- Published: 06 February 2024
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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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