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Wyszukujesz frazę ""Models, Chemical"" wg kryterium: Temat


Tytuł:
DeepAS - Chemical language model for the extension of active analogue series.
Autorzy:
Yoshimori A; Institute for Theoretical Medicine, Inc., 26-1 Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-0012, Japan.
Bajorath J; Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5/6, D-53115 Bonn, Germany. Electronic address: .
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Źródło:
Bioorganic & medicinal chemistry [Bioorg Med Chem] 2022 Jul 15; Vol. 66, pp. 116808. Date of Electronic Publication: 2022 May 08.
Typ publikacji:
Journal Article
MeSH Terms:
Chemistry, Pharmaceutical*
Models, Chemical*
Structure-Activity Relationship
Czasopismo naukowe
Tytuł:
Review of recent insights in the measurement and modelling of the B-term dispersion and related mass transfer properties in liquid chromatography.
Autorzy:
Desmet G; Vrije Universiteit Brussel, Department of Chemical Engineering, Pleinlaan 2, 1050, Brussel, Belgium. Electronic address: .
Broeckhoven K; Vrije Universiteit Brussel, Department of Chemical Engineering, Pleinlaan 2, 1050, Brussel, Belgium.
Deridder S; KU Leuven, Department of Chemical Engineering, Process and Environmental Technology Lab, J. De Nayerlaan 5, 2860, Sint-Katelijne-Waver, Belgium.
Cabooter D; KU Leuven, Department for Pharmaceutical and Pharmacological Sciences, Pharmaceutical Analysis, Herestraat 49, Leuven, Belgium.
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Źródło:
Analytica chimica acta [Anal Chim Acta] 2022 Jun 29; Vol. 1214, pp. 339955. Date of Electronic Publication: 2022 May 23.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Models, Chemical*
Chromatography, Liquid ; Diffusion
Czasopismo naukowe
Tytuł:
Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3 d -Element Atoms: Quantum Chemical Modeling.
Autorzy:
Mikhailov OV; Department of Analytical Chemistry, Certification and Quality Management, Kazan National Research Technological University, K. Marx Street 68, Kazan 420015, Russia.
Chachkov DV; Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences-Branch of Federal Scientific Center 'Scientific Research Institute for System Analysis of the RAS', Lobachevskii Street 2/31, Kazan 420111, Russia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Jun 12; Vol. 23 (12). Date of Electronic Publication: 2022 Jun 12.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Chemical*
Nitrogen Cycle*
Models, Molecular ; Nitrogen ; Quantum Theory ; Spectroscopy, Fourier Transform Infrared ; Spectrum Analysis, Raman ; Thermodynamics
Czasopismo naukowe
Tytuł:
A mechanochemical model of the forward/backward movement of motor protein kinesin-1.
Autorzy:
Shen B; Shanghai Key Laboratory for Contemporary Applied Mathematics, School of Mathematical Sciences, Fudan University, Shanghai, China.
Zhang Y; Shanghai Key Laboratory for Contemporary Applied Mathematics, School of Mathematical Sciences, Fudan University, Shanghai, China. Electronic address: .
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Źródło:
The Journal of biological chemistry [J Biol Chem] 2022 Jun; Vol. 298 (6), pp. 101948. Date of Electronic Publication: 2022 Apr 18.
Typ publikacji:
Journal Article
MeSH Terms:
Kinesins*/chemistry
Kinesins*/metabolism
Models, Chemical*
Adenosine Triphosphate/metabolism ; Dyneins/metabolism ; Kinetics ; Microtubules/metabolism ; Movement
Czasopismo naukowe
Tytuł:
Evaluation of nano-silver concentrations using multi-media fate and transport models with different spatial resolutions.
Autorzy:
Gao YP; Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, Hunan, P. R. China. .
Li XY; Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, Hunan, P. R. China. .
Wei WJ; Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, Hunan, P. R. China. .
Huang P; Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, Hunan, P. R. China. .
Li L; School of Public Health, University of Nevada, Reno 1664 N. Virginia Street, Reno, Nevada, 89557-0274, USA.
Wang Q; Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, Hunan, P. R. China. .
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Źródło:
Environmental science. Processes & impacts [Environ Sci Process Impacts] 2022 May 25; Vol. 24 (5), pp. 754-761. Date of Electronic Publication: 2022 May 25.
Typ publikacji:
Journal Article
MeSH Terms:
Environmental Monitoring*/methods
Metal Nanoparticles*/analysis
Models, Chemical*
Silver*/analysis
Water Pollutants, Chemical*/analysis
China ; Colloids ; Reproducibility of Results ; Rivers/chemistry
Czasopismo naukowe
Tytuł:
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing.
Autorzy:
Wu H; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Grinberg Dana A; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Wolfson Department of Chemical Engineering, Technion - Israel Institute of Technology, Haifa 3200003, Israel.
Ranasinghe DS; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Pickard FC 4th; Pfizer Global Research and Development, Groton Laboratories, Eastern Point Road, Groton, Connecticut 06340, United States.
Wood GPF; Pfizer Global Research and Development, Groton Laboratories, Eastern Point Road, Groton, Connecticut 06340, United States.
Zelesky T; Pfizer Global Research and Development, Groton Laboratories, Eastern Point Road, Groton, Connecticut 06340, United States.
Sluggett GW; Pfizer Global Research and Development, Groton Laboratories, Eastern Point Road, Groton, Connecticut 06340, United States.
Mustakis J; Pfizer Global Research and Development, Groton Laboratories, Eastern Point Road, Groton, Connecticut 06340, United States.
Green WH; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
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Źródło:
Molecular pharmaceutics [Mol Pharm] 2022 May 02; Vol. 19 (5), pp. 1526-1539. Date of Electronic Publication: 2022 Apr 18.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms:
Imipramine*
Models, Chemical*
Drug Stability ; Free Radicals ; Kinetics ; Oxidation-Reduction
Czasopismo naukowe
Tytuł:
A Ten-Year Perspective on Twist-Bend Nematic Materials.
Autorzy:
Mandle RJ; School of Physics and Astronomy, University of Leeds, Leeds LS2 9JT, UK.; School of Chemistry, University of Leeds, Leeds LS2 9JT, UK.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Apr 21; Vol. 27 (9). Date of Electronic Publication: 2022 Apr 21.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Liquid Crystals*/chemistry
Models, Chemical*
Molecular Conformation ; Polymers
Czasopismo naukowe
Tytuł:
A chemical thermodynamic model of motor enzymes unifies chemical-Fx and powerstroke models.
Autorzy:
Baker JE; Department of Pharmacology, University of Nevada, Reno School of Medicine, Reno, Nevada. Electronic address: .
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Źródło:
Biophysical journal [Biophys J] 2022 Apr 05; Vol. 121 (7), pp. 1184-1193. Date of Electronic Publication: 2022 Feb 19.
Typ publikacji:
Journal Article; Research Support, N.I.H., Extramural
MeSH Terms:
Adenosine Triphosphate*/chemistry
Models, Chemical*
Models, Biological ; Molecular Motor Proteins/chemistry ; Thermodynamics
Czasopismo naukowe
Tytuł:
Determinants of Lipid Domain Size.
Autorzy:
Saitov A; Institute of Biophysics, Johannes Kepler University Linz, Gruberstraße 40, 4020 Linz, Austria.
Kalutsky MA; A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, 31/5 Leninskiy Prospekt, 119071 Moscow, Russia.; Department of Theoretical Physics and Quantum Technologies, National University of Science and Technology 'MISiS', 4 Leninskiy Prospekt, 119049 Moscow, Russia.
Galimzyanov TR; A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, 31/5 Leninskiy Prospekt, 119071 Moscow, Russia.
Glasnov T; Institute of Chemistry, University of Graz, 8010 Graz, Austria.
Horner A; Institute of Biophysics, Johannes Kepler University Linz, Gruberstraße 40, 4020 Linz, Austria.
Akimov SA; A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, 31/5 Leninskiy Prospekt, 119071 Moscow, Russia.
Pohl P; Institute of Biophysics, Johannes Kepler University Linz, Gruberstraße 40, 4020 Linz, Austria.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Mar 23; Vol. 23 (7). Date of Electronic Publication: 2022 Mar 23.
Typ publikacji:
Journal Article
MeSH Terms:
Lipid Bilayers*
Models, Chemical*
Elasticity ; Kinetics ; Molecular Conformation
Czasopismo naukowe
Tytuł:
Drug Solubility Correlation Using the Jouyban-Acree Model: Effects of Concentration Units and Error Criteria.
Autorzy:
Rahimpour E; Pharmaceutical Analysis Research Center, Tabriz University of Medical Sciences, Tabriz 5165665811, Iran.; Infectious and Tropical Diseases Research Center, Tabriz University of Medical Sciences, Tabriz 5163639888, Iran.
Alvani-Alamdari S; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tabriz University of Medical Sciences, Tabriz 5166414766, Iran.; Drug Applied Research Center, Tabriz University of Medical Sciences, Tabriz 5165665811, Iran.
Acree WE Jr; Department of Chemistry, University of North Texas, Denton, TX 76203, USA.
Jouyban A; Pharmaceutical Analysis Research Center, Tabriz University of Medical Sciences, Tabriz 5165665811, Iran.; Faculty of Pharmacy, Near East University, Nicosia P.O. Box 99138, North Cyprus, Mersin 10, Turkey.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Mar 20; Vol. 27 (6). Date of Electronic Publication: 2022 Mar 20.
Typ publikacji:
Journal Article
MeSH Terms:
Algorithms*
Models, Chemical*
Solubility ; Solvents
Czasopismo naukowe
Tytuł:
Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models.
Autorzy:
Moret M; Department of Chemistry and Applied Biosciences, ETH Zurich, RETHINK, Vladimir-Prelog-Weg 4, Zurich 8093, Switzerland.
Grisoni F; Institute for Complex Molecular Systems, Department of Biomedical Engineering, Eindhoven University of Technology, Groene Loper 7, Eindhoven 5612AZ, Netherlands.; Center for Living Technologies, Alliance TU/e, WUR, UU, UMC Utrecht, Princetonlaan 6, Utrecht 3584 CB, The Netherlands.
Katzberger P; Department of Chemistry and Applied Biosciences, ETH Zurich, RETHINK, Vladimir-Prelog-Weg 4, Zurich 8093, Switzerland.
Schneider G; Department of Chemistry and Applied Biosciences, ETH Zurich, RETHINK, Vladimir-Prelog-Weg 4, Zurich 8093, Switzerland.; ETH Singapore SEC Ltd., 1 CREATE Way, #06-01 CREATE Tower, Singapore 138602, Singapore.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2022 Mar 14; Vol. 62 (5), pp. 1199-1206. Date of Electronic Publication: 2022 Feb 22.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Language*
Models, Chemical*
Probability
Czasopismo naukowe
Tytuł:
The confined Generalized Stokes-Einstein relation and its consequence on intracellular two-point microrheology.
Autorzy:
Aponte-Rivera C; Robert Frederick Smith School of Chemical and Biomolecular Engineering, Cornell University, United States.
Zia RN; Chemical Engineering Department, Stanford University, United States. Electronic address: .
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Źródło:
Journal of colloid and interface science [J Colloid Interface Sci] 2022 Mar; Vol. 609, pp. 423-433. Date of Electronic Publication: 2021 Dec 04.
Typ publikacji:
Journal Article
MeSH Terms:
Colloids*
Models, Chemical*
Hydrodynamics ; Motion ; Viscosity
Czasopismo naukowe
Tytuł:
Phase stability of colloidal spheres mixed with semiflexible supramolecular polymers.
Autorzy:
Peters VFD; Laboratory of Physical Chemistry, Department of Chemical Engineering and Chemistry & Institute for Complex Molecular Systems, Eindhoven University of Technology, P.O. Box 513, Eindhoven, 5600 MB, the Netherlands.
Tuinier R; Laboratory of Physical Chemistry, Department of Chemical Engineering and Chemistry & Institute for Complex Molecular Systems, Eindhoven University of Technology, P.O. Box 513, Eindhoven, 5600 MB, the Netherlands.
Vis M; Laboratory of Physical Chemistry, Department of Chemical Engineering and Chemistry & Institute for Complex Molecular Systems, Eindhoven University of Technology, P.O. Box 513, Eindhoven, 5600 MB, the Netherlands. Electronic address: .
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Źródło:
Journal of colloid and interface science [J Colloid Interface Sci] 2022 Feb 15; Vol. 608 (Pt 1), pp. 644-651. Date of Electronic Publication: 2021 Sep 22.
Typ publikacji:
Journal Article
MeSH Terms:
Colloids*
Models, Chemical*
Biophysical Phenomena ; Polymers ; Temperature
Czasopismo naukowe
Tytuł:
On the Photostability of Cyanuric Acid and Its Candidature as a Prebiotic Nucleobase.
Autorzy:
Ortiz-Rodríguez LA; Department of Chemistry, Case Western Reserve University, Cleveland, OH 44106, USA.
Hoehn SJ; Department of Chemistry, Case Western Reserve University, Cleveland, OH 44106, USA.
Crespo-Hernández CE; Department of Chemistry, Case Western Reserve University, Cleveland, OH 44106, USA.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Feb 10; Vol. 27 (4). Date of Electronic Publication: 2022 Feb 10.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Chemical*
Photochemical Processes*
Triazines/*chemistry
Drug Stability
Czasopismo naukowe
Tytuł:
How Solvation Influences the S N 2 versus E2 Competition.
Autorzy:
Hansen T; Department of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.; Leiden Institute of Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden, The Netherlands.
Roozee JC; Department of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
Bickelhaupt FM; Department of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.; Institute for Molecules and Materials (IMM), Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
Hamlin TA; Department of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
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Źródło:
The Journal of organic chemistry [J Org Chem] 2022 Feb 04; Vol. 87 (3), pp. 1805-1813. Date of Electronic Publication: 2021 Dec 21.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Models, Chemical*
Water*/chemistry
Solvents/chemistry
Czasopismo naukowe
Tytuł:
Solvation Effects in Organic Chemistry.
Autorzy:
Burrows CJ; Department of Chemistry, University of Utah, 315 S 1400 E, Salt Lake City, Utah 84112-0850, United States.
Harper JB; School of Chemistry, University of New South Wales, Sydney 2052, Australia.
Sander W; Lehrstuhl für Organische Chemie II, Ruhr-Universität Bochum, 44780 Bochum, Germany.
Tantillo DJ; Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, California 95616, United States.
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Źródło:
The Journal of organic chemistry [J Org Chem] 2022 Feb 04; Vol. 87 (3), pp. 1599-1601.
Typ publikacji:
Editorial
MeSH Terms:
Chemistry, Organic*
Models, Chemical*
Solvents
Opinia redakcyjna
Tytuł:
The importance of chemical mechanisms in sonochemical modelling.
Autorzy:
Kalmár C; Department of Hydrodynamic Systems, Faculty of Mechanical Engineering, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, Hungary. Electronic address: .
Turányi T; Chemical Kinetics Laboratory, Institute of Chemistry, ELTE Eötvös Loránd University, Budapest, Hungary. Electronic address: .
Zsély IG; Chemical Kinetics Laboratory, Institute of Chemistry, ELTE Eötvös Loránd University, Budapest, Hungary. Electronic address: .
Papp M; Chemical Kinetics Laboratory, Institute of Chemistry, ELTE Eötvös Loránd University, Budapest, Hungary. Electronic address: .
Hegedűs F; Department of Hydrodynamic Systems, Faculty of Mechanical Engineering, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, Hungary. Electronic address: .
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Źródło:
Ultrasonics sonochemistry [Ultrason Sonochem] 2022 Feb; Vol. 83, pp. 105925. Date of Electronic Publication: 2022 Jan 22.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Chemical*
Water*
Chemical Phenomena ; Oxygen ; Thermodynamics
Czasopismo naukowe
Tytuł:
Effects of cholesterol on the size distribution and bending modulus of lipid vesicles.
Autorzy:
Karal MAS; Department of Physics, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh.
Mokta NA; Department of Physics, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh.
Levadny V; Theoretical Problem Center of Physico-Chemical Pharmacology, Russian Academy of Sciences, Moscow, Russia.
Belaya M; Department of Mathematics of Russian State University for the Humanities, Moscow, Russia.
Ahmed M; Department of Physics, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh.
Ahamed MK; Department of Physics, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh.
Ahammed S; Department of Physics, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh.
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Źródło:
PloS one [PLoS One] 2022 Jan 28; Vol. 17 (1), pp. e0263119. Date of Electronic Publication: 2022 Jan 28 (Print Publication: 2022).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Models, Chemical*
Cholesterol/*chemistry
Phosphatidylcholines/*chemistry
Phosphatidylglycerols/*chemistry
Unilamellar Liposomes/*chemistry
Czasopismo naukowe
Tytuł:
The partition representation of enzymatic reaction networks and its application for searching bi-stable reaction systems.
Autorzy:
Naka T; Faculty of Science and Engineering, Kyushu Sangyo University, Fukuoka, Japan.
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Źródło:
PloS one [PLoS One] 2022 Jan 26; Vol. 17 (1), pp. e0263111. Date of Electronic Publication: 2022 Jan 26 (Print Publication: 2022).
Typ publikacji:
Journal Article
MeSH Terms:
Algorithms*
Computer Simulation*
Models, Chemical*
Protein Processing, Post-Translational*
Signal Transduction*
Enzymes/*chemistry
Enzymes/metabolism
Czasopismo naukowe
Tytuł:
Morphogenesis in Synthetic Chemical Cells.
Autorzy:
Silva-Dias L; Chemistry Department, Federal University of São Carlos, São Carlos, São Paulo 13 565-905, Brazil.
Lopez-Castillo A; Chemistry Department, Federal University of São Carlos, São Carlos, São Paulo 13 565-905, Brazil.
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Źródło:
The journal of physical chemistry letters [J Phys Chem Lett] 2022 Jan 13; Vol. 13 (1), pp. 296-301. Date of Electronic Publication: 2022 Jan 06.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Chemical*
Oils/*chemistry
Diffusion ; Particle Size
Czasopismo naukowe

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