Search Results - "density functional theory"

Organic Conductors

Subjects: “…density-functional theory…”
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Wide Bandgap Based Devices: Design, Fabrication and Applications, Volume II

Subjects: “…density functional theory…”
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New Advances in High-Entropy Alloys

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Amino acids interacting with defected carbon nanotubes: ab initio calculations by M. Darvish Ganji

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Preparation and Study on the Single-Crystal Structure of Flurbiprofen-Salicylamide Co-crystal by Jia-Wei Hou, Yan-Qing Gong, Gang Li, Li-Wen Ma, Hong-Juan Pan, Han-Bin Shan, Jia-Liang Zhong

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A DFT−Based Mechanism Analysis of the Cyclodextrin Inclusion on the Radical Scavenging Activity of Apigenin by Xiaoping Zheng, Yapeng Du, Yu Chai, Yanzhen Zheng

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Electronic circular dichroism behavior of chiral Phthiobuzone by Li Li, Lin Wang, Yikang Si

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Flavones' and Flavonols' Antiradical Structure-Activity Relationship-A Quantum Chemical Study by Maciej Spiegel, Tadeusz Andruniów, Zbigniew Sroka

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Novel Polymorph of Favipiravir-An Antiviral Medication by Alexander S. Goloveshkin, Alexander A. Korlyukov, Anna V. Vologzhanina

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Terahertz and Raman Spectroscopic Investigation of Monohydrate Cocrystal of Antitubercular Isoniazid with Protocatechuic Acid by Yanhua Bo, Jiyuan Fang, Ziming Zhang, Jiadan Xue, Jianjun Liu, Zhi Hong, Yong Du

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Theoretical Study on the Multiple Free Radical Scavenging Reactions of Pyranoanthocyanins by Yapeng Du, Yu Chai, Xiaoping Zheng, Yanzhen Zheng

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Simple Approach to Enhance Green Tea Epigallocatechin Gallate Stability in Aqueous Solutions and Bioavailability: Experimental and Theoretical Characterizations by Philippe-Henri Secretan, Olivier Thirion, Hassane Sadou Yayé, Thibaud Damy, Alain Astier, Muriel Paul, Bernard Do

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Quantitative Structure-Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective by Ranita Pal, Shanti Gopal Patra, Pratim Kumar Chattaraj

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Supramolecular Complexes of β-Cyclodextrin with Clomipramine and Doxepin: Effect of the Ring Substituent and Component of Drugs on Their Inclusion Topologies and Structural Flexibi... by Thammarat Aree

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Rational design, synthesis, and pharmacological characterisation of dicarbonyl curcuminoid analogues with improved stability against lung cancer via ROS and ER stress mediated cell... by Tao Wei, Zhiwei Zheng, Xiaoyan Wei, Yugang Liu, Wentao Li, Bingqing Fang, Di Yun, Zhaojun Dong, Baozhu Yi, Wulan Li, Xiaoping Wu, Dezhi Chen, Liping Chen, Jianzhang Wu

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Properties of chlorophyll based organic dye sensitizer molecule extracted in various solvents / Azlina Ahmad Khan ...[et al.] by Ahmad Khan, Azlina, Zainal, Nurfarahin, Mokhtar, Marina, Mamat, Mohamad Hafiz, Abdullah, Mohd Hanapiah

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Editorial: Metal-complexed molecules of natural and synthetic origin: Pharmacological advances and therapeutic applications by Ranjan K. Mohapatra, Veronique Seidel, Mohammad Azam

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Co-Crystal Formation of Antibiotic Nitrofurantoin Drug and Melamine Co-Former Based on a Vibrational Spectroscopic Study by Ziming Zhang, Qiang Cai, Jiadan Xue, Jianyuan Qin, Jianjun Liu, Yong Du

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Computational Screening of Plant-Derived Natural Products against SARS-CoV-2 Variants by Waseem Ahmad Ansari, Mohd Aamish Khan, Fahmina Rizvi, Kajim Ali, Mohd Kamil Hussain, Mohammad Saquib, Mohammad Faheem Khan

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Optimizing extrusion processes and understanding conformational changes in itraconazole amorphous solid dispersions using in-line UV-Vis spectroscopy and QbD principles by Hetvi Triboandas, Mariana Bezerra, Juan Almeida, Matheus de Castro, Bianca Aloise Maneira Corrêa Santos, Walkiria Schlindwein

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