Authors: Yinli Yang, Sitong Liu, Kai Guo, Liang Chen, Jing Xu, Wei Liu
Subject Terms: Evolutionary Biology, Ecology, Invasive Species Ecology, Landscape Ecology, Conservation and Biodiversity, Behavioural Ecology, Community Ecology (excl. Invasive Species Ecology), Ecological Physiology, Freshwater Ecology, Marine and Estuarine Ecology (incl. Marine Ichthyology), Population Ecology, Terrestrial Ecology, air pollution, gas separation, carbon nanotube, transition metal doping, density functional theory
Authors: Yimin Zhang, Daqiang Chen, Weite Meng, Shunfang Li, Sheng Meng
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), photocatalytic water splitting, localized surface plasmon, single-atom catalyst, charge transfer, time-dependent density functional theory
Authors: Xiaoke Li, Wolfgang Paier, Joachim Paier
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), MgO, magnetite, density functional theory, machine learning, force fields
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), CeO2, density functional theory, oxygen vacancy, strain, surface structures
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), CeO2, density functional theory, oxygen vacancy, strain, surface structures
Authors: Alexey B. Mantsyzov, Oleg Y. Savelyev, Polina M. Ivantcova, Stefan Bräse, Konstantin V. Kudryavtsev, Vladimir I. Polshakov
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), β-peptides, folding, NMR spectroscopy, solution structure, restrained molecular dynamics, density functional theory (DFT) calculations
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), local anesthetic, free radical scavengers, antioxidant assays, lidocaine, peroxyl radical, density functional theory, lipid membrane
Authors: Elaheh Mohebbi, Eleonora Pavoni, Davide Mencarelli, Pierluigi Stipa, Emiliano Laudadio, Luca Pierantoni
Subject Terms: Biomaterials, Construction Materials, Ceramics, Composite and Hybrid Materials, Functional Materials, Glass, Materials Engineering not elsewhere classified, Optical Properties of Materials, Synthesis of Materials, density functional theory, vanadium dioxide (M), structural stability, electronic bandgap, optical properties
 nanostructure: A comprehensive density functional theory study.PNG&atitle=Image1_Stability%2C%20phonon%20calculations%2C%20electronic%20structure%2C%20and%20optical%20properties%20of%20a%20VO2%28M%29%20nanostructure%3A%20A%20comprehensive%20density%20functional%20theory%20study.PNG&aulast=Elaheh%20Mohebbi&id=DOI:10.3389/fmats.2023.1145822.s001)
Subject Terms: Biomaterials, Construction Materials, Ceramics, Composite and Hybrid Materials, Functional Materials, Glass, Materials Engineering not elsewhere classified, Optical Properties of Materials, Synthesis of Materials, machine learning (ML), deep evolutionary learning, variational autoencoder (VAE), genetic algorithm, inverse design, density functional theory (DFT), perovskite, materials discovery
Authors: Runzhi An, Xuanqi Chen, Qi Fang, Yuxiao Meng, Xi Li, Yongyong Cao
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), electrochemical CO2 reduction reaction (CO2RR), Cu-based catalysts, density functional theory (DFT), size effect, compositional effect
Authors: Faheem Jan, Min Yang, Nuodan Zhou, XiaoYing Sun, Bo Li
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), propane dehydrogenation, microkinetic simulation, density functional theory, reaction mechanism, hydrogen chloride
Authors: Kai Gong, Kengran Yang, Claire E. White
Subject Terms: Biomaterials, Construction Materials, Ceramics, Composite and Hybrid Materials, Functional Materials, Glass, Materials Engineering not elsewhere classified, Optical Properties of Materials, Synthesis of Materials, density functional theory (DFT) calculations, aluminosilicate oligomers, metal cations, interaction energies, ionic potential, cationic field strength, geopolymers and alkali-activated materials
Authors: Andrijana Bilić, Maria M. Savanović, Stevan Armaković, Dragana D. Četojević-Simin, Branislava Srđenović Čonić, Nebojša Kladar, Sanja J. Armaković
Subject Terms: Environmental Science, Climate Science, Environmental Impact Assessment, Environmental Management, Soil Biology, Water Treatment Processes, Environmental Engineering Design, Environmental Engineering Modelling, Environmental Technologies, indirect photolysis, DFT, density functional theory, catalase activity, lipid peroxidation, human cell lines
Authors: Andrijana Bilić, Maria M. Savanović, Stevan Armaković, Dragana D. Četojević-Simin, Branislava Srđenović Čonić, Nebojša Kladar, Sanja J. Armaković
Subject Terms: Environmental Science, Climate Science, Environmental Impact Assessment, Environmental Management, Soil Biology, Water Treatment Processes, Environmental Engineering Design, Environmental Engineering Modelling, Environmental Technologies, indirect photolysis, DFT, density functional theory, catalase activity, lipid peroxidation, human cell lines
Subject Terms: Nuclear Engineering, Nuclear Engineering (incl. Fuel Enrichment and Waste Processing and Storage), Plasma Physics, Fusion Plasmas, Electrical Discharges, DFT – density functional theory, iodine, adsorption, graphite, inorganic, inorganic iodine species
Authors: Xinxing Li, Xiuping Yin, Yue-Ling Bai, Malgorzata Biczysko
Subject Terms: Biophysics, Astrophysics, Applied Physics, Computational Physics, Condensed Matter Physics, Particle Physics, Plasma Physics, Solar System, Solar Physics, Planets and Exoplanets, Classical and Physical Optics, Photonics, Optoelectronics and Optical Communications, Cloud Physics, Tropospheric and Stratospheric Physics, High Energy Astrophysics, Cosmic Rays, Mesospheric, Ionospheric and Magnetospheric Physics, Space and Solar Physics, Mathematical Physics not elsewhere classified, Physical Chemistry of Materials, Physical Chemistry not elsewhere classified, Classical Physics not elsewhere classified, Condensed Matter Physics not elsewhere classified, Quantum Physics not elsewhere classified, fluorescence, density functional theory, Franck–Condon approximation, electronic spectra
Authors: Xinxing Li, Xiuping Yin, Yue-Ling Bai, Malgorzata Biczysko
Subject Terms: Biophysics, Astrophysics, Applied Physics, Computational Physics, Condensed Matter Physics, Particle Physics, Plasma Physics, Solar System, Solar Physics, Planets and Exoplanets, Classical and Physical Optics, Photonics, Optoelectronics and Optical Communications, Cloud Physics, Tropospheric and Stratospheric Physics, High Energy Astrophysics, Cosmic Rays, Mesospheric, Ionospheric and Magnetospheric Physics, Space and Solar Physics, Mathematical Physics not elsewhere classified, Physical Chemistry of Materials, Physical Chemistry not elsewhere classified, Classical Physics not elsewhere classified, Condensed Matter Physics not elsewhere classified, Quantum Physics not elsewhere classified, fluorescence, density functional theory, Franck–Condon approximation, electronic spectra
Authors: Ricelia González, Juliana Murillo-López, Walter Rabanal-León, Luis Prent-Peñaloza, Odette Concepción, Pedro Olivares, Yorley Duarte, Alexander F. de la Torre, Margarita Gutiérrez, Julio Caballero
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), multicomponent reactions, depsipeptides, peptoids, time-dependent density functional theory (TD-DFT), peptidomimetics
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), solid phase extraction, molecular imprinted polymer, blood plasma, density functional theory, drug residue, oxycodone
Availability:
https://doi.org/10.3389/fchem.2022.1045552.s001
https://figshare.com/articles/dataset/DataSheet1_Application_of_the_oxycodone_templated_molecular_imprinted_polymer_in_adsorption_of_the_drug_from_human_blood_plasma_as_the_real_biological_environment_a_joint_experimental_and_density_functional_theory_study_ZIP/21819210
Authors: Gaoxue Wang, Enrique R. Batista, Ping Yang
Subject Terms: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), N2-to-NH3 conversion, excess electrons, point vacancies, actinide dioxide surfaces, DFT density functional theory