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1 Interpretation and prediction of optical properties: novel fluorescent dyes as a test case [期刊论文]

来源：Frontiers in Physics , 2023

作者:Xinxing Li;Xiuping Yin;Yue-Ling Bai;等

关键词:fluorescence;density functional theory;...

使用许可:Unknown

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2 Insights into structural, spectroscopic, and hydrogen bonding interaction patterns of nicotinamide–oxalic acid (form I) salt by using experimental and theoretical approaches [期刊论文]

来源：Frontiers in Chemistry , 2023

作者:Manishkumar R. Shimpi;Poonam Tandon;Anubha Srivastava;等

关键词:nicotinamide;oxalic acid;...

使用许可:Unknown

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3 Inhibition of Copper Corrosion in Acid Medium by Imidazole-Based Compounds: Electrochemical and Molecular Approaches [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2023

作者:Costa, Stefane N.;Almeida-Neto, Francisco W. Q.;Marinho, Emmanuel S.;等

关键词:corrosion inhibitors;imidazole derivatives;...

使用许可:CC BY

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4 Rational Selection of Transition Metal Co-Dopant in Sulfur-Doped Titanium Dioxide [期刊论文]

来源：Engineering Proceedings , 2023

作者:Edgar Clyde R. Lopez

关键词:molecular dynamics;density functional theory;...

使用许可:Unknown

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5 Exploration of phenolic acid derivatives as inhibitors of SARS-CoV-2 main protease and receptor binding domain: potential candidates for anti-SARS-CoV-2 therapy [期刊论文]

来源：Frontiers in Chemistry , 2023

作者:Naila Rafiq;Gezahign Fentahun Wondmie;Mohammed Bourhia;等

关键词:COVID-19;SARS-CoV-2;...

使用许可:Unknown

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6 Thermal decomposition of n-hexane in organic Rankine cycle: a study combined ReaxFF reactive molecular dynamic and density functional theory [期刊论文]

来源：Frontiers in Energy Research , 2023

作者:Fei Yan;Jun Chen;Wei Liu;等

关键词:n-hexane;thermal decomposition;...

使用许可:Unknown

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