Phthalazine based hydrazone as potent radical scavenger: Synthesis, spectral characterization, single crystal X-ray diffraction, DFT studies, molecular docking, ADME, antioxidant a... by Surya Uthrapathy, Balasankar Thirunavukkarasu, Kodisundaram Paulrasu, Tanzeer Ahmad Dar, Manikandan Palrasu, Morris Princey, Krishnapriya Thangaretnam, Vinoth Murali

“…Computational studies employing density functional theory (DFT) indicated that the compounds exhibited an E-configuration about the hydrazone linkage and provided insights into the chemical reactivity and stability through FMO energies and Mulliken charge analysis. …”
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Prussian Blue‐Derived Atomic Fe/Fe3C@N‐Doped C Catalysts Supported by Carbon Cloth as Integrated Air Cathode for Flexible Zn‐Air Batteries by Zihan Wang, Jing Ren, Guoqiang Ling, Junjie Guo, Yongkang Lv, Rui‐Peng Ren

“…The hollow cubic structure, N‐doped carbon layer coating, and the integrated electrode design can provide more accessible active sites and facilitate a rapid electron transfer and mass transport. Density functional theory (DFT) calculation reveals that the electronic interactions between the Fe‐N4 and Fe3C dual active sites can optimize the adsorption‐desorption behavior of oxygen intermediates formed during the ORR. …”
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Molecular structure, UV–Visible spectra and other molecular properties of (E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide and its n-methyl variant by using DFT method... by K. Srishailam, L. Ravindranath, Gaddam. Ramesh, D. Praveena, Sunil kumar V, Danikonda.Suresh Kumar, S. Muthu, G.Ramana Rao

“…Time-dependent density functional theory (TD-DFT) was employed to simulate Ultra-Violet spectra for both HMHC and HMNHC in order to substantiate experimental spectra in a solution of dimethyl formamide. …”
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Computational biology assisted exploration of phytochemicals derived natural inhibitors to block BZLF1 gene activation of Epstein–Bar virus in host by Muhammad Naveed, Muzamal Hussain, Tariq Aziz, Nimra Hanif, Nazia Kanwal, Arooj Arshad, Ayaz Ali Khan, Abdulrahman Alshammari, Metab Alharbi

“…Natural inhibitors were found in the literature and PubChem, tested with PyRx, and performed blind docking by using CB-Dock, then the top selected drug candidate from natural inhibitors was analyzed for possible drug development applications using preADMET, Molinspiration, and MD simulations. Density functional Theory analysis was executed to predict the transition energies and the reactivity. …”
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Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants by Xiaohui Zhang, Xiaoqian Xu, Zeya Zhang, Liang Pei, Tongshun Han

“…In this study, quantum chemical density functional theory (DFT) was employed to first analyze the impact of electron addition and subtraction on molecular chemical bonds. …”
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Electronic Structure Engineering of Single‐Atom Tungsten on Vacancy‐enriched V3S4 Nanosheets for Efficient Hydrogen Evolution by Min Xi, Hua Zhang, Lingfeng Yang, Youyu Long, Yifan Zhao, Anran Chen, Qiaozhi Xiao, Tingting Liu, Xuechun Xiao, Guangzhi Hu

“…The obtained W‐V3S4 catalyst exhibits a low overpotential of 54 mV at 10 mA cm−2 and excellent long‐term stability in alkaline electrolytes. Density functional theory calculations reveal that the in situ anchoring of W single atoms triggers the delocalization and redistribution of electron density, which effectively accelerates water dissociation and facilitates hydrogen adsorption/desorption, thus enhancing HER activity. …”
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A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties by Chaima Jridi, Nour Elleuch, Jerome Lhoste, Mohamed Boujelbene

“…The optimized molecular structure and vibrational frequencies were calculated by the Density Functional Theory (DFT) method using the B3LYP level employing level employing a LANL2DZbasis set. …”
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First-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R = Sm, Eu) rare-earth metal skutterudites by Poorva Nayak, Dinesh C. Gupta

“…Abstract This study presents a comprehensive investigation into the intrinsic properties of RNi4P12 (where R = Sm, Eu) filled skutterudite, employing the full-potential linearized augmented plane wave method within density functional theory (DFT) simulations using the WIEN2k framework. …”
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Enhancing Graphene Oxide Production and Its Efficacy in Adsorbing Crystal Violet: An In-Depth Study of Thermodynamics, Kinetics, and DFT Analysis by Soukaina El Bourachdi, Faiçal El Ouadrhiri, Fatima Moussaoui, Ebraheem Abdu Musad Saleh, Abdelhay El Amri, Raed H. Althomali, Asmaa F. Kassem, Marwa Mostafa Moharam, Ali raza Ayub, Kakul Husain, Ismail Hassan, Amal Lahkimi

“…Thermodynamic analysis indicated spontaneous (ΔG° < 0) and exothermic (ΔH° < 0) crystal violet adsorption. Density functional theory (DFT) explored interactions between graphene oxide and crystal violet, supporting experimental findings and confirming graphene oxide’s efficacy as an adsorbent for crystal violet removal from aqueous solutions.…”
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Structural, electronic, mechanical, optical and magnetic properties of RhNbZ (Z = Li, Si, As) Half-Heusler compounds: a first-principles study by Adem Beriso Bejo, Megersa Wodajo Shura, Kumneger Tadele, Mesfin Asfaw Afrassa, Fekadu Tolessa Maremi

“…Structural, mechanical, electronic, optical and magnetic properties of the cubic RhNbZ (Z = Li, Si, As) half-Heusler compounds is reported using density functional theory (DFT) as implemented in quantum espresso simulation package. …”
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Synthesis, DFT Calculation, and Antimicrobial Studies of Novel Zn(II), Co(II), Cu(II), and Mn(II) Heteroleptic Complexes Containing Benzoylacetone and Dithiocarbamate by Anthony C. Ekennia, Damian C. Onwudiwe, Lukman O. Olasunkanmi, Aderoju A. Osowole, Eno E. Ebenso

“…The geometry, electronic, and thermodynamic parameters of the complexes were obtained from density functional theory (DFT) calculations. The spin density distributions, relative strength of H–bonds, and thermodynamic parameters revealed that the order of stability of the metal complexes is Mn < Co < Cu > Zn. …”
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Synthesis, Anti-Inflammatory Activity, and Docking Simulation of a Novel Styryl Quinolinium Derivative by Mina Todorova, Rumyana Bakalska, Mehran Feizi-Dehnayebi, Ghodsi Mohammadi Ziarani, Mina Pencheva, Kirila Stojnova, Miglena Milusheva, Paraskev Nedialkov, Emiliya Cherneva, Tsonko Kolev, Stoyanka Nikolova

“…The compound exerted very good anti-inflammatory effects in preventing albumin denaturation, which were confirmed by ex vivo immunohistochemical studies. Density functional theory (DFT) analyses were conducted on the SQ structure to gain detailed insights into its active sites, energy gap, quantum properties, and electronic behavior. …”
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Machine learning Hubbard parameters with equivariant neural networks by Martin Uhrin, Austin Zadoks, Luca Binci, Nicola Marzari, Iurii Timrov

“…Abstract Density-functional theory with extended Hubbard functionals (DFT + U + V) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. …”
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2,4-Dichlorophenoxyacetic Acid in the Gas and Crystal Phases and Its Intercalation in Montmorillonite—An Experimental and Theoretical Study by Claro Ignacio Sainz-Díaz, Nelly L. Jorge, Jorge M. Romero, André Grand, Alfonso Hernández-Laguna

“…The molecular geometry, conformational analysis, and vibrational spectrum of 2,4-D were theoretically calculated using Density Functional Theory (DFT) methods. A new slightly more stable conformer was found, which is different to those previously reported. …”
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Corrosion inhibition effects of eco-friendly clarithromycin molecules on aluminium in hydrochloric acid solution via experimental, theoretical and optimization approach by O.D. Onukwuli, I.A. Nnanwube, F.O. Ochili, M. Omotioma, J.I. Obibuenyi

“…Results of the electrochemical impedance spectroscopy (EIS) show Nyquist plot with depressed semi-circle, with an IE of 89.23 %. The density functional theory (DFT) results reveal that expired clarithromycin is an appropriate inhibitor for aluminium corrosion in HCl solution. …”
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A Structural Model of Truncated Gaussia princeps Luciferase Elucidating the Crucial Catalytic Function of No.76 Arginine towards Coelenterazine Oxidation. by Nan Wu, Zhi-Chao Xu, Kai-Dong Du, Shen Huang, Naohiro Kobayashi, Yutaka Kuroda, Yan-Hong Bai

“…Then, we constructed a cluster model to examine the CTZ oxidation pathway in the cavity using Density Functional Theory (DFT) calculations. The result showed that the pathway consists of four elementary reactions, with the highest Gibbs energy barrier being 65.4 kJ/mol. …”
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Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molec... by Nikitas Georgiou, Andromachi Tzani, Kyriaki Vavougyiou, Christos Papadopoulos, Nikolaos Eleftheriadis, Primož Šket, Demeter Tzeli, Tuomas Niemi-Aro, Anastasia Detsi, Thomas Mavromoustakos

“…The structure of each chalcone was elucidated through a combination of Nuclear Magnetic Resonance (NMR) and Density Functional Theory (DFT). The substituent effect on the absorption spectrum of the two chalcone derivatives was studied. …”
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Designing multivalent NiMn-based layered nanosheets with high specific surface area and abundant active sites for solid-state hydrogen storage in magnesium hydride by Tao Zhong, Tian Xu, Liuting Zhang, Fuying Wu, Yiqun Jiang, Xuebin Yu

“…Microstructure observations and density functional theory calculations revealed that first, the hydrogen pumping effect of Mg2Ni/Mg2NiH4 promotes the adsorption and desorption of hydrogen molecules on the surface of MgH2, second, MnOx drew electrons from Mg2Ni, producing a new Density of State structure with a lower d-bond center. …”
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Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry by Edwar D. Montenegro, Jamylle M. Nunes, Igor F. S. Ramos, Renata G. Almeida, Eufrânio N. da Silva Júnior, Márcia S. Rizzo, Edson C. da Silva-Filho, Alessandra B. Ribeiro, Heurison S. Silva, Marcília P. Costa

“…Spartan 14 optimized the compounds using density functional theory (DFT), while ArgusLab performed docking, and Discovery Studio analyzed post-docking results. …”
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Efficient amine-assisted CO2 hydrogenation to methanol co-catalyzed by metallic and oxidized sites within ruthenium clusters by Desheng Su, Yinming Wang, Haoyun Sheng, Qihao Yang, Dianhui Pan, Hao Liu, Qiuju Zhang, Sheng Dai, Ziqi Tian, Zhiyi Lu, Liang Chen

“…., metallic and oxidized Ru), are rationally fabricated. Density functional theory calculations suggest that metallic Ru forms are preferred for N-formylation step, whereas oxidized Ru species demonstrate enhanced amide hydrogenation activity. …”
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