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Academic Journal

Adsorption mechanism of cefradine on three microplastics: A combined molecular dynamics simulation and density functional theory calculation study.

  • Authors : Zhao G; College of Marine Technology and Environment, Dalian Ocean University, Dalian 116023, China.; Li W

Subjects: Molecular Dynamics Simulation* ; Microplastics* ; Water Pollutants, Chemical*/Water Pollutants, Chemical*/Water Pollutants, Chemical*/chemistry

  • Source: The Science of the total environment [Sci Total Environ] 2024 Nov 15; Vol. 951, pp. 175690. Date of Electronic Publication: 2024 Aug 22.Publisher: Elsevier Country of Publication: Netherlands NLM ID: 0330500 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Density Functional Theory analysis and molecular dynamic simulation to understand the mechanism of hazardous dyes adsorption onto cellulose in aqueous solution.

  • Authors : Khnifira M; Sultan Moulay Slimane University of Beni Mellal, Multidisciplinary Research and Innovation Laboratory, FP Khouribga, BP. 145, 2500 Khouribga, Morocco.; Boumya W

Subjects: Cellulose*/Cellulose*/Cellulose*/chemistry ; Molecular Dynamics Simulation* ; Coloring Agents*/Coloring Agents*/Coloring Agents*/chemistry

  • Source: International journal of biological macromolecules [Int J Biol Macromol] 2024 Nov; Vol. 281 (Pt 1), pp. 136970. Date of Electronic Publication: 2024 Oct 28.Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7909578 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Structural investigation of the complexation between vitamin B12 and per- and polyfluoroalkyl substances: Insights into degradation using density functional theory.

  • Authors : Koval AM; Simetri, Inc., 7005 University Blvd, Winter Park, FL, 32792, United States.; Jenness GR

Subjects: Vitamin B 12*/Vitamin B 12*/Vitamin B 12*/chemistry ; Vitamin B 12*/Vitamin B 12*/Vitamin B 12*/analogs & derivatives ; Fluorocarbons*/Fluorocarbons*/Fluorocarbons*/chemistry

  • Source: Chemosphere [Chemosphere] 2024 Sep; Vol. 364, pp. 143213. Date of Electronic Publication: 2024 Aug 29.Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Density functional theory and enzyme studies support interactions between angiotensin receptor blockers and angiotensin converting enzyme-2: Relevance to coronavirus 2019.

  • Authors : Apostolopoulos V; Institute for Health and Sport, Victoria University, Melbourne, Victoria 3030, Australia; Immunology Program, Australian Institute for Musculoskeletal Science (AIMSS), Melbourne, Victoria 3021, Australia. Electronic address: .

Subjects: Angiotensin-Converting Enzyme 2*/Angiotensin-Converting Enzyme 2*/Angiotensin-Converting Enzyme 2*/metabolism ; Angiotensin-Converting Enzyme 2*/Angiotensin-Converting Enzyme 2*/Angiotensin-Converting Enzyme 2*/chemistry ; SARS-CoV-2*/SARS-CoV-2*/SARS-CoV-2*/drug effects

  • Source: Bioorganic chemistry [Bioorg Chem] 2024 Sep; Vol. 150, pp. 107602. Date of Electronic Publication: 2024 Jun 28.Publisher: Elsevier Country of Publication: United States NLM ID: 1303703 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Water dissociation and COOH formation on Fe modified Cu(100) surface: A density functional theory study.

  • Authors : Hussain A; TPD, Pakistan Institute of Nuclear Science & Technology (PINSTECH), P. O. Nilore, Islamabad, Pakistan. Electronic address: .; Javaid S

Subjects: Water*/Water*/Water*/chemistry ; Copper*/Copper*/Copper*/chemistry ; Iron*/Iron*/Iron*/chemistry

  • Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Nov; Vol. 132, pp. 108829. Date of Electronic Publication: 2024 Jul 16.Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet

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Academic Journal

Investigating the multifaceted characteristics of Ba 2 FeWO 6 double perovskite: Insights from density functional theory.

  • Authors : Cherif MH; Laboratory of Technology and Solid's Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000, Algeria.; Beldi L

Subjects: Titanium*/Titanium*/Titanium*/chemistry ; Density Functional Theory* ; Oxides*/Oxides*/Oxides*/chemistry

  • Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Nov; Vol. 132, pp. 108834. Date of Electronic Publication: 2024 Jul 26.Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet

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Academic Journal

Well designed iridium-phosphinite complexes: Biological assays, electrochemical behavior and density functional theory calculations.

  • Authors : Rafikova K; Satbayev University, Institute of Chemical and Biological Technologies, Almaty, Kazakhstan; Kazakh-British Technical University, School of Chemical Engineering, Almaty, Kazakhstan.

Subjects: Iridium*/Iridium*/Iridium*/chemistry ; Density Functional Theory* ; Phosphines*/Phosphines*/Phosphines*/chemistry

  • Source: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2024 Oct 05; Vol. 318, pp. 124448. Date of Electronic Publication: Publisher: Elsevier Country of Publication: England NLM ID: 9602533 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3557

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Academic Journal

SwissADME studies and Density Functional Theory (DFT) approaches of methyl substituted curcumin derivatives.

  • Authors : Afridi MB; Department of Pharmacy, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan. Electronic address: .; Sardar H

Subjects: Curcumin*/Curcumin*/Curcumin*/chemistry ; Curcumin*/Curcumin*/Curcumin*/pharmacology ; Curcumin*/Curcumin*/Curcumin*/analogs & derivatives

  • Source: Computational biology and chemistry [Comput Biol Chem] 2024 Oct; Vol. 112, pp. 108153. Date of Electronic Publication: 2024 Jul 15.Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X

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Academic Journal

Intrinsic promotion mechanism of calcium oxide on ketone production during catalytic fast pyrolysis of biomass via experiment and density functional theory simulation.

  • Authors : Zhang Y; State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, School of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China.; Wang J

Subjects: Ketones*/Ketones*/Ketones*/chemistry ; Oxides*/Oxides*/Oxides*/chemistry ; Calcium Compounds*/Calcium Compounds*/Calcium Compounds*/chemistry

  • Source: Bioresource technology [Bioresour Technol] 2024 Oct; Vol. 410, pp. 131310. Date of Electronic Publication: 2024 Aug 18.Publisher: Elsevier Applied Science Country of Publication: England NLM ID: 9889523 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Mechanical and thermoelectric properties of ZrX 2 and HfX 2 (X = S and Se) from Van der Waals density-functional theory.

  • Authors : Ferahtia S; Laboratory of Materials Physics and Its Applications, University of M'sila, 28000, M'sila, Algeria; Physics Department, Faculty of Science, University of M'sila, 28000, M'sila, Algeria. Electronic address: .

Subjects: Density Functional Theory*; Thermal Conductivity ; Selenium/Selenium/Selenium/chemistry

  • Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Sep; Vol. 131, pp. 108812. Date of Electronic Publication: 2024 Jun 14.Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet

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  • 1-10 of  701,904 results for ""Density Functional Theory""