المؤلفون: Morán González, Lucía

المساهمون: University/Department: Universitat Rovira i Virgili. Departament de Química Analítica i Química Orgànica

مرشدي الرسالة: Maseras Cuní, Feliu

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Química computacional, Descriptors químics, Anàlisi de dades, Descriptores químicos, Análisis de datos, Computational chemistry, Chemical descriptors, Data analysis, Ciències

وصف الملف: application/pdf

الوصول الحر: http://hdl.handle.net/10803/689882Test

المؤلفون: Lucía Morán-González, Feliu Maseras

المصدر: Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100061- (2024)

مصطلحات موضوعية: Hidden descriptors, Chemical descriptors, Bond dissociation energy, Activation energy, Metal fragments, Ligands, Chemistry, QD1-999, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2949747724000198Test; https://doaj.org/toc/2949-7477Test

الوصول الحر: https://doaj.org/article/94f92b65e04740548504c9b4511df0a9Test

المؤلفون: Rodolfo S.M. Freitas, Xi Jiang

المصدر: Energy and AI, Vol 17, Iss , Pp 100385- (2024)

مصطلحات موضوعية: Chemical descriptors, Quantitative structure–property relationship, Machine learning, Cetane number, Fuel design, Electrical engineering. Electronics. Nuclear engineering, TK1-9971, Computer software, QA76.75-76.765

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S266654682400051XTest; https://doaj.org/toc/2666-5468Test

الوصول الحر: https://doaj.org/article/d83ef0d0d0b0407fa77d64501bb78dd9Test

المؤلفون: Comesana, Ana E, Huntington, Tyler T, Scown, Corinne D, Niemeyer, Kyle E, Rapp, Vi H

مصطلحات موضوعية: Chemical Engineering, Resources Engineering and Extractive Metallurgy, Engineering, Fluid Mechanics and Thermal Engineering, Networking and Information Technology R&D (NITRD), Machine Learning and Artificial Intelligence, Bioengineering, Chemical descriptors, Machine learning, Biofuel, TPOT, Physical Chemistry (incl. Structural), Mechanical Engineering, Energy, Chemical engineering, Fluid mechanics and thermal engineering, Resources engineering and extractive metallurgy

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/26z332r4Test
https://escholarship.org/content/qt26z332r4/qt26z332r4.pdfTest

المؤلفون: Justin K. Kirkland, Jugal Kumawat, Maliheh Shaban Tameh, Tyson Tolman, Allison C. Lambert, Graham R. Lief, Qing Yang, Daniel H. Ess

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Science Policy, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, predicting zirconocene properties, naturally emerge showing, machine learning algorithm, ligand aromatic carbons, feature importance analysis, calculated zirconocene properties, aromatic ligand framework, machine learning models, despite robust models, performance significantly depends, barriers zr metallocenes, models depends, transition states, smooth overlap, quantitative accuracy, persistence images, moderate influence, ethylene polymerization, energy structures, direct connections, coulomb matrices, chemical descriptors, bonding hapticity

العلاقة: https://figshare.com/articles/journal_contribution/Machine_Learning_Models_for_Predicting_Zirconocene_Properties_and_Barriers/25047812Test

الإتاحة: https://doi.org/10.1021/acs.jcim.3c01575.s001Test
https://figshare.com/articles/journal_contribution/Machine_Learning_Models_for_Predicting_Zirconocene_Properties_and_Barriers/25047812Test

المؤلفون: Songyang He, Min Cheng, Chong Liu, Zhiwei Zhao, Shiyang Chai, Li Zhou, Xu Ji

مصطلحات موضوعية: Biochemistry, Pharmacology, Biotechnology, Sociology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, molecular simulation methods, attracted widespread interest, mof databases using, six chemical descriptors, established rf model, 2 , throughput virtual screening, performance desired bio, throughput screening, performed using, performance bio, desired bio, traditional adsorbents, target property, target properties, random forest, promising alternatives, paper proposes, machine learning, great significance, effective bio, biomedical field, also analyzed

العلاقة: https://figshare.com/articles/journal_contribution/High-Throughput_Virtual_Screening_of_Biometal_Organic_Frameworks_for_O_sub_2_sub_N_sub_2_sub_Separation/25067354Test

الإتاحة: https://doi.org/10.1021/acs.iecr.3c04185.s001Test
https://figshare.com/articles/journal_contribution/High-Throughput_Virtual_Screening_of_Biometal_Organic_Frameworks_for_O_sub_2_sub_N_sub_2_sub_Separation/25067354Test

المؤلفون: Zhehong Ai, Longhan Zhang, Yangguan Chen, Yifan Long, Boyuan Li, Qingyu Dong, Yueming Wang, Jing Jiang

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Science Policy, Space Science, Mathematical Sciences not elsewhere classified, wide dynamic range, satisfying multiple figures, customized multiobjective functions, best material globally, art detection limit, best ingredient composition, aware chemical descriptors, method could achieve, demand research objectives, demand materials synthesis, vast design space, demand optimization, search space, optimal composition, functional materials, aware algorithm, novel method, work demonstrates, traditional one, time methods, thereby achieving, study engineered, sensing array, research developed

العلاقة: https://figshare.com/articles/journal_contribution/On-Demand_Optimization_of_Colorimetric_Gas_Sensors_Using_a_Knowledge-Aware_Algorithm-Driven_Robotic_Experimental_Platform/25194264Test

الإتاحة: https://doi.org/10.1021/acssensors.3c02043.s001Test
https://figshare.com/articles/journal_contribution/On-Demand_Optimization_of_Colorimetric_Gas_Sensors_Using_a_Knowledge-Aware_Algorithm-Driven_Robotic_Experimental_Platform/25194264Test

المؤلفون: Nerea Núñez, Javier Saurina, Oscar Núñez

المصدر: Molecules, Vol 29, Iss 1, p 232 (2023)

مصطلحات موضوعية: non-targeted LC-HRMS analysis, fingerprinting chemical descriptors, coffee adulteration, principal component analysis (PCA), partial least squares–discriminant analysis (PLS-DA), partial least squares (PLS) regression, Organic chemistry, QD241-441

وصف الملف: electronic resource

العلاقة: https://www.mdpi.com/1420-3049/29/1/232Test; https://doaj.org/toc/1420-3049Test

الوصول الحر: https://doaj.org/article/94469859e2a14902850c3d562c2ba9adTest

المؤلفون: Dana Ortansa Dorohoi, Steluta Gosav, Ana Cezarina Moroșanu, Dan Gheorghe Dimitriu, Gabriela Apreotesei, Teodora Gosav

المصدر: Symmetry, Vol 15, Iss 11, p 2075 (2023)

مصطلحات موضوعية: PCAnM, solvatochromism, quantum chemical descriptors, interaction energy in the molecular pairs, statistical cell model of ternary solutions, Mathematics, QA1-939

وصف الملف: electronic resource

العلاقة: https://www.mdpi.com/2073-8994/15/11/2075Test; https://doaj.org/toc/2073-8994Test

الوصول الحر: https://doaj.org/article/7a7b8bfd7f6c4e94aff851c7ce814941Test

المؤلفون: Sessa, Francesco, 1984, Olsson, Martina, 1996, Söderberg, Fredrik, 1989, Wang, Fang, Rahm, Martin, 1982

المصدر: ChemPhysChem. 22(6):569-576

مصطلحات موضوعية: reactivity prediction, chemical bonding, linear free energy relationships, energy decomposition analysis, chemical descriptors

وصف الملف: electronic

الوصول الحر: https://research.chalmers.se/publication/522596Test
https://research.chalmers.se/publication/522596/file/522596_Fulltext.pdfTest