Quantum chemical calculations reveal impact of solvent on properties and vibration modes of Bis(cyclopentadienyl)zirconium dichloride by Davide Romani, Silvia Antonia Brandán

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Surface Engineering‐Induced d‐Band Center Down‐Regulation in High‐Entropy Alloy Nanowires for Enhanced Nanozyme Catalysis by Kunyang Feng, Hanting Wang, Song Zhou, Wei Zhang, Chonghai Gong, Yuxin He, Yusen Wang, Wenchong Dai, Jianbo Li, Zhengwei Zhang, Siqiao Li

Subjects: “…DFT calculations…”
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The Magnetic Properties of Fluorenyl and <i>tert</i>-Butyl-nitroxyl Acene-Based Derivatives: A Quantum Chemical Insight by Alyona A. Starikova, Maxim G. Chegerev, Andrey G. Starikov, Vladimir I. Minkin

Subjects: “…DFT calculations…”
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Synthesis, Structure and Biological Activity of 2-Methyl-5-nitro-6-phenylnicotinohydrazide-Based Hydrazones by Oralgazy A. Nurkenov, Anel Z. Mendibayeva, Serik D. Fazylov, Tulegen M. Seilkhanov, Saule K. Kabieva, Ardak K. Syzdykov, Ilya I. Kulakov, Aleksandr V. Iashnikov, Alexey S. Vasilchenko, Larisa E. Alkhimova, Ivan V. Kulakov

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The Puzzle of the New Type of Intermediate in the Course of [2 + 2] Cycloaddition with the Participation of Conjugated Nitroalkenes: MEDT Computational Study by Radomir Jasiński, Agnieszka Kącka-Zych

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PdMoPtCoNi High Entropy Nanoalloy with d Electron Self‐Complementation‐Induced Multisite Synergistic Effect for Efficient Nanozyme Catalysis by Xuewei Yang, Jianxing Feng, Yuechun Li, Wenxin Zhu, Yifan Pan, Yaru Han, Zhonghong Li, Haijiao Xie, Jianlong Wang, Jianfeng Ping, Wenzhi Tang

Subjects: “…DFT calculations…”
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Intramolecular Versus Intermolecular Bonding in Drug Gemcitabine and Nucleobases: A Computational Study by Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Ryoji Sahara

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Activated carbon from olive pomace for hexavalent chromium removal: synthesis, characterization, and adsorption mechanism analysis by Imad Alouiz, Mouhssine Benhadj, Kaoutar Harboul, Mostafa Boukhris, Dahmane Elmontassir, Mohamed Sennoune, Mohamed Yassine Amarouch, Driss Mazouzi

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Accelerating the design of highly separable Fe‐containing intermetallics in Al–Si alloys via DFT calculations and experimental validation by Xiaozu Zhang, Dongtao Wang, Hiromi Nagaumi, Rui Wang, Zibin Wu, Minghe Zhang, Dongsheng Gao, Hao Chen, Pengfei Wang, Pengfei Zhou, Yunxuan Zhou, Zhixiu Wang, Tailin Li

Subjects: “…DFT calculations…”
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Structural Analogues of Thyronamines: Some Aspects of the Structure and Bioactivity of 4-[4-(2-Aminoetoxy)benzyl]aniline by Alexander B. Eresko, Elena V. Raksha, Dmitry A. Filimonov, Nadezhda N. Trubnikova, Irina A. Kisilenko, Dorota M. Chudoba

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Theoretical Study of Thermal Cracking For Acenaphthylene Molecule by Baghdad Science Journal

Subjects: “…C-H rupture and C-C rupture , DFT calculations, thermal cracking , acenaphthylene…”
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Pressure induced crossover from 2D-like to 3D structural arrangement in van der Waals magnet CrBr3 by D.P. Kozlenko, O.N. Lis, N.T. Dang, S.E. Kichanov, E.V. Lukin, I.Yu. Zel, N.O. Golosova, B.N. Savenko, T.L. Phan, T.K. Dinh, T.A. Tran

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Enhanced urease inhibitory activity of quercetin via conjugation with silver nanoparticles: synthesis, characterization, and DFT study by Shayan Asadi, Kobra Rostamizadeh, Hamed Bahrami, Massoud Amanlou, Hafezeh Salehabadi

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Surface and Antimicrobial Properties of Ester-Based Gemini Surfactants by Iwona Kowalczyk, Adrianna Szulc, Anna Koziróg, Anna Komasa, Bogumił Brycki

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The promotion effect of FeS2 on Sb2S3 bioleaching and Sb speciation transformation by Xing-fu Zheng, Xing-fu Zheng, Xing-fu Zheng, Jin-lan Xia, Jin-lan Xia, Zhen-yuan Nie, Zhen-yuan Nie, Hong-peng Cao, Hong-peng Cao, Rui-Jia Hu, Yu-ting Liang, Hong-chang Liu, Hong-chang Liu

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Enhancing Silicon Compound Heterojunction Solar Cells with Vanadium‐Doped MoOX as Hole Transport Layers by Hongbo Cai, Xiqi Yang, Xiaofei Xu, Qinghua Zeng, Shenghou Zhou, Zilong Zheng, Dongdong Li, Yongzhe Zhang, Hui Yan

Subjects: “…DFT calculations…”
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QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8] by Nadia Ezzat Al-kirbasee, Shatha Raheem Helal Alhimidi, Muhsen Abood Muhsen Al-Ibadi

Subjects: “…Keywords:- DFT calculations, QTAIM, Metal–metal bonds, Organometallic complexes, Topological analysis.…”
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Kinetic simulation of early-stage precipitation behavior in Mg-RE binary alloys during aging process by Hao Jiang, Shao-Xiang Li, Long-Long Hao, Wei-Jian Li, Zhi-Qiang Han, Liang-Xing Lv, Liang Zhen

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Silver nanoparticles immobilized on crosslinked vinyl polymer for catalytic reduction of nitrophenol: experimental and computational studies by Elsayed Elbayoumy, Ashraf A. El-Bindary, Tamaki Nakano, Mohamed M. Aboelnga

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Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel by Abdelbasset Recherache, Fatiha Benghanem, Linda Toukal, Nourelhouda Bounedjar, Malika Foudia, Buzuayehu Abebe, Mir Waqas Alam

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