Search Results - "density function theory"

Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces by ZHANG Xuyong, MAO Song, KE Baolin, ZHANG Tiebin, ZHANG Dongmei, WU Fang

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QUANTUM CHEMICAL MODELLING OF SYN-ANTI ISOMERIZATION IN SUBSTITUTED ALLYL-NICKEL COMPLEXES by F. O. Danilov, R. S. Shamsiev

Subjects: “…syn-anti isomerization, allylnickel complexes, density functional theory, dft-pbe.…”
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The methodology of modeling of electronic properties of bulk semiconductor compounds by A. V. Krivosheeva, V. L. Shaposhnikov, V. E. Borisenko

Subjects: “…electron density functional theory…”
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Hydrogen spillover on Ni, Pd and Pt doped ZnO ultra-thin films: A density functional theory study by Ho Viet Thang

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Interlayer Slipping Facilitating Manipulation of Electronic Properties of Few‐Layer Two‐Dimensional Conjugated Polymers by Yang Li, Pu Wang, Yongshuai Wang, Dan Liu, Qingbin Li, Jichen Dong, Yunqi Liu, Wenping Hu, Huanli Dong

Subjects: “…density functional theory…”
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Hydrogen spillover on Ni, Pd and Pt doped ZnO ultra-thin films: A density functional theory study by Ho Viet Thang

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From Theory to Experiment: Reviewing the Role of Graphene in Li-Ion Batteries Through Density Functional Theory by Ghada AlJaber, Basheer AlShammari, Bandar AlOtaibi

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Thermodynamic Stability and Site‐Specific Distribution of Graphitic and Pyridinic Nitrogen in Graphene Moiré on Ru(0001) by Buddhika S. A. Gedara, Peter S. Rice, Prescott E. Evans, Daniel Baranowski, Marcus A. Sharp, Tom Autrey, Bojana Ginovska, Zdenek Dohnálek, Zbynek Novotny

Subjects: “…density functional theory…”
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Quantum chemical study on the interaction of carbon nanotube with polyethylene and polypropylene oligomers by M. I. Terets, E. M. Demianenko, S. V. Zhuravsky, O. A. Сhernyuk, V. S. Kuts, A. G. Grebenyuk, Yu. I. Sementsov, L. M. Kokhtych, M. T. Kartel

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Yttrium separation by phosphorylcarboxylic acid and the underlying tetrad effect along lanthanide unveiled from different microscopic interactions by Xuyi Zhang, Xun Zhang, Haifeng Zheng, Shengting Kuang, Xiaojuan Liu, Wuping Liao

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DFT-Based Elucidation and Evaluation of Selenium-Modified Tacrine Derivatives: Theoretical and Physicochemical Insights for Alzheimer’s Disease Therapy by Roberto Barbosa Morais, Manoela do Sacramento, Cecilia Scimmi, Darling de Andrade Lourenço, Frederico Schmitt Kremer, Lucielli Savegnago, Diego Alves

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Theoretical study on the effect of carbon graphenous nanoclusters on the stability and capacity of polyamide in a nanocomposite by E. M. Demianenko, M. I. Теrets, Yu. I. Sementsov, S. M. Makhno, V. S. Kuts, A. G. Grebenyuk, M. T. Kartel

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First-principles investigation of structural, electronic, mechanical, and optical properties of Tl-based halide perovskites (TlXF3; X = Ti, Zr) for reflective coating applications... by Amina, Maryam Liaqat, Salhah Hamed Alrefaee, Muhammad Inam Ul Haq, Dilsora Abduvalieva, Naseem Akhter, Vineet Tirth, Ali Algahtani, Amnah Mohammed Alsuhaibani, Moamen S. Refat, N.M.A. Hadia

Subjects: “…Density functional theory (DFT)…”
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Quantum Chemical Study on Interaction of Dimethyl Carbonate with Polydimethylsiloxane by E. M. Demianenko, A. G. Grebenyuk, V. V. Lobanov, V. A. Tertykh, I. S. Protsak, Yu. M. Bolbukh, R. B. Kozakevych

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The influence of hole states on the electronic and electrostatic properties of 2D layers based on the silicon-germaniumsilicon heterostructure by Obrazcov Kirill, Chibisov Andrey, Mamonova Marina

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Density functional theory insights into the adsorption of 2,4-dichlorophenoxyacetic acid by mesoporous biochar by Adithya Samanth, Ragavan Chandrasekar, Ramesh Vinayagam, Raja Selvaraj

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Targeted Drug Delivery of Anticancer Agents Using C₅N₂ Substrate: Insights from Density Functional Theory by Syeda Huda Mehdi Zaidi, Muhammad Ajmal, Muhammad Ali Hashmi, Ahmed Lakhani

Subjects: “…density functional theory…”
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Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field

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Comparative DFT Study of K₂AgSbBr₆ and K₂NaScBr₆: Exploring the Role of B^′B^″ Cation Substitution on Material Prope... by Abdelkebir Ejjabli, Mohamed Karouchi, Hamza Errahoui, Abdelmounaim Laassouli, Aymane El haji, Youssef Lachtioui, Omar Bajjou

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Virtual screening of n-type organic semiconductors using exhaustive band structure calculations by Tomoharu Okada, Wataru Fujiwara, Hiroshi Katagiri, Hiroyuki Matsui

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