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71مؤتمر
المؤلفون: Aldair Misael, Wilken, Cristina Wouk de Menezes, Luana, Stolz, Lucimara, Luiza Rocco Duarte Pereira, Maria, Misael, Wilken, A, de Menezes, Luana, C W, Gomes, André, S P, Roman, Lucimara, S, Luiza, Maria, Rocco, M
المساهمون: Departamento de Físico-Química, Instituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil (DFQ-IQ-UFRJ), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS), Laboratório de Dispositivos Nanoestruturados - Departamento de Física, Universidade Federal do Paraná – Brasil (DiNE)
المصدر: Journées Théorie, Modélisation et Simulation 2020 ; https://hal.science/hal-03249817Test ; Journées Théorie, Modélisation et Simulation 2020, Nov 2020, Rennes, France
مصطلحات موضوعية: Organic Solar Cells, Core Hole Clock Spectroscopy, NEXAFS, RAES, Ecological Solvents, TD-DFT, Quantum Chemical Descriptors, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
العلاقة: hal-03249817; https://hal.science/hal-03249817Test; https://hal.science/hal-03249817/documentTest
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72
المؤلفون: Javier Saurina, Nerea Núñez, Oscar Núñez
المصدر: Dipòsit Digital de la UB
Universidad de Barcelona
Foods, Vol 10, Iss 840, p 840 (2021)
Foods
Volume 10
Issue 4مصطلحات موضوعية: Quimiometria, Chemical descriptors, Health (social science), Formic acid, coffee authenticity, Food spoilage, Plant Science, food adulteration, lcsh:Chemical technology, 01 natural sciences, Health Professions (miscellaneous), Microbiology, Article, Chemometrics, Qualitat dels aliments, Alteració d'aliments, chemistry.chemical_compound, 0404 agricultural biotechnology, Coffee drink, Partial least squares regression, Hplc fld, HPLC-FLD, lcsh:TP1-1185, Chromatography, HPLC-UV, 010401 analytical chemistry, Extraction (chemistry), chicory, barley, 04 agricultural and veterinary sciences, chemometrics, 040401 food science, 0104 chemical sciences, Cafè (Beguda), fingerprinting, chemistry, Gradient elution, flours, Food Science, Food quality
وصف الملف: application/pdf
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6612fb561c113cb630a5ba0bc24bc59fTest
http://hdl.handle.net/2445/176689Test -
73
المؤلفون: Mihaela Dinu, Cosmin Alexandru Bugeac, Robert Ancuceanu
المصدر: Molecules, Vol 26, Iss 1734, p 1734 (2021)
Molecules
Volume 26
Issue 6مصطلحات موضوعية: Quantitative structure–activity relationship, support vector classifier, KNN, Pharmaceutical Science, Analytical Chemistry, k-nearest neighbors algorithm, lcsh:QD241-441, 03 medical and health sciences, Naive Bayes classifier, 0302 clinical medicine, lcsh:Organic chemistry, Molecular descriptor, Drug Discovery, AdaBoost, Physical and Theoretical Chemistry, 030304 developmental biology, Mathematics, 0303 health sciences, business.industry, QSAR, allergology, Decision tree learning, Organic Chemistry, machine-learning, Pattern recognition, chemical descriptors, Random forest, pseudomonas, Chemistry (miscellaneous), 030220 oncology & carcinogenesis, Molecular Medicine, antimicrobial, Artificial intelligence, business, Test data
وصف الملف: application/pdf
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::562833afeccb300ce797756ea4049f88Test
https://www.mdpi.com/1420-3049/26/6/1734Test -
74
المؤلفون: Piers A Townsend, Matthew N. Grayson
المصدر: Townsend, P & Grayson, M N 2021, ' Density Functional Theory in the Prediction of Mutagenicity: A Perspective ', Chemical Research in Toxicology, vol. 34, no. 2, pp. 179-188 . https://doi.org/10.1021/acs.chemrestox.0c00113Test
Chemical Research in Toxicologyمصطلحات موضوعية: Chemical descriptors, Computer science, Reaction Modelling, Quantitative Structure-Activity Relationship, Computational toxicology, Predictive toxicology, 010501 environmental sciences, Toxicology, DFT, 01 natural sciences, 03 medical and health sciences, Computational Chemistry, Toxicity Tests, Animals, Density Functional Theory, 030304 developmental biology, 0105 earth and related environmental sciences, Quantum chemical, 0303 health sciences, Computational model, Mutagenicity Tests, General Medicine, Chemistry, Perspective, Health & Wellbeing, Density functional theory, Biochemical engineering
وصف الملف: application/pdf; PDF
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be55e086761c53b12a29719922510882Test
https://purehost.bath.ac.uk/ws/files/210641042/Perspective_in_Template_RevisedManuscript_FINAL.pdfTest -
75
المؤلفون: Cosmin Alexandru, Bugeac, Robert, Ancuceanu, Mihaela, Dinu
المصدر: Molecules
مصطلحات موضوعية: Support Vector Machine, QSAR, support vector classifier, machine-learning, KNN, AdaBoost, Quantitative Structure-Activity Relationship, chemical descriptors, Models, Biological, Article, Anti-Bacterial Agents, pseudomonas, Disk Diffusion Antimicrobial Tests, Pseudomonas aeruginosa, antimicrobial
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=pmid________::5f8dd80f04d47df893593cbace7fdc3fTest
https://pubmed.ncbi.nlm.nih.gov/33808845Test -
76دورية أكاديمية
مصطلحات موضوعية: (-)-Tubifolidine, Antioxidant activity, Molecular docking, DFT and TD-DFT calculations, Quantum-Chemical Descriptors, Concise Total-Synthesis, Excitation-Energies, Nbo, Fmo, Mep, Nlo, (+/-)-Tubifoline, Simulations, Framework
العلاقة: Journal of Molecular Structure; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://doi.org/10.1016/j.molstruc.2021.130978Test; https://hdl.handle.net/20.500.11776/7309Test; 1244; WOS:000709337200012; 2-s2.0-85109450853
الإتاحة: https://doi.org/20.500.11776/7309Test
https://doi.org/10.1016/j.molstruc.2021.130978Test
https://hdl.handle.net/20.500.11776/7309Test -
77
المؤلفون: Zhien Zhang, Hao Li, Dan Yan, Eric Lichtfouse
المساهمون: The University of Texas at Austin, Tsinghua University [Beijing] (THU), Ohio State University [Columbus] (OSU), Centre européen de recherche et d'enseignement des géosciences de l'environnement (CEREGE), Institut de Recherche pour le Développement (IRD)-Institut National de la Recherche Agronomique (INRA)-Aix Marseille Université (AMU)-Collège de France (CdF (institution))-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Aix Marseille Université (AMU)-Institut national des sciences de l'Univers (INSU - CNRS)-Collège de France (CdF (institution))-Institut de Recherche pour le Développement (IRD)-Centre National de la Recherche Scientifique (CNRS)-Institut National de la Recherche Agronomique (INRA), Tsinghua University [Beijing], Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Collège de France (CdF)-Institut national des sciences de l'Univers (INSU - CNRS)-Aix Marseille Université (AMU)-Institut National de la Recherche Agronomique (INRA)
المصدر: Environmental Chemistry Letters
Environmental Chemistry Letters, 2019, 17 (3), pp.1397-1404. ⟨10.1007/s10311-019-00874-0⟩
Environmental Chemistry Letters, Springer Verlag, 2019, 17 (3), pp.1397-1404. ⟨10.1007/s10311-019-00874-0⟩مصطلحات موضوعية: Materials science, [SDE.MCG]Environmental Sciences/Global Changes, 02 engineering and technology, 010501 environmental sciences, Mole fraction, Machine learning, computer.software_genre, chemoinformatics, 01 natural sciences, chemistry.chemical_compound, Acetone, Environmental Chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Solubility, 0105 earth and related environmental sciences, Artificial neural network, [CHIM.ORGA]Chemical Sciences/Organic chemistry, [SDE.IE]Environmental Sciences/Environmental Engineering, business.industry, physical solvent, solubility, [SPI.FLUID]Engineering Sciences [physics]/Reactive fluid environment, prediction, chemical descriptors, 021001 nanoscience & nanotechnology, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, machine learning, chemistry, greenhouse gas, 13. Climate action, Cheminformatics, co2, Methanol, Artificial intelligence, Absorption (chemistry), 0210 nano-technology, business, absorption, Ethylene glycol, computer
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba63ad2f50584103d06a93c8238ef75aTest
https://doi.org/10.1007/s10311-019-00874-0Test -
78
المصدر: IEEE/ACM Transactions on Computational Biology and Bioinformatics. 16:560-568
مصطلحات موضوعية: Models, Molecular, Quantum chemical, Chemical descriptors, Quantitative structure–activity relationship, Chemistry, Applied Mathematics, Static Electricity, Quantitative Structure-Activity Relationship, Antineoplastic Agents, Estrogens, Computational chemistry, Drug Discovery, Stilbenes, Linear regression, Genetics, Density functional theory, Density Functional Theory, Basis set, Biotechnology, Estrogenic Agents
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d72db124b34e39f663187de510baec8eTest
https://doi.org/10.1109/tcbb.2017.2779505Test -
79
المؤلفون: Norma Flores-Holguín, Daniel Glossman-Mitnik, Juan Frau
المصدر: Computational Molecular Bioscience. :95-107
مصطلحات موضوعية: chemistry.chemical_classification, Chemical descriptors, Chemistry, Computational chemistry, Structural composition, Density functional theory, Peptide, General Medicine, Hemiasterlin, Cancer treatment
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::eaa70663ba815a214ca54d4106b73706Test
https://doi.org/10.4236/cmb.2019.94008Test -
80
المؤلفون: Marcela E. Trybula, Pavel A. Korzhavyi
المصدر: The Journal of Physical Chemistry C. 123:334-346
مصطلحات موضوعية: Chemical descriptors, Atomic order, Materials science, Oxide, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Topology, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Amorphous solid, chemistry.chemical_compound, Molecular dynamics, General Energy, chemistry, Surface oxidation, Physical and Theoretical Chemistry, Oxygen gas, 0210 nano-technology
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::9aa38312d842d323fe9234be86e782c1Test
https://doi.org/10.1021/acs.jpcc.8b06910Test
