المؤلفون: Andreas Eibeck, Daniel Nurkowski, Angiras Menon, Jiaru Bai, Jinkui Wu, Li Zhou, Sebastian Mosbach, Jethro Akroyd, Markus Kraft

المصدر: ACS Omega, Vol 6, Iss 37, Pp 23764-23775 (2021)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2470-1343

URL الوصول: https://doaj.org/article/85b89feec8b64d768727c243fb892ac4

المؤلفون: Xiaochi Zhou, Daniel Nurkowski, Angiras Menon, Jethro Akroyd, Sebastian Mosbach, Markus Kraft

المصدر: Digital Chemical Engineering, Vol 3, Iss , Pp 100032- (2022)

مصطلحات موضوعية: Question answering, Semantic agent, Knowledge graph, Chemical engineering, TP155-156, Information technology, T58.5-58.64

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2772508122000230; https://doaj.org/toc/2772-5081

URL الوصول: https://doaj.org/article/c866dfda1efc4a5b9427181212ce4657

المؤلفون: Lagnajit Pattanaik, Angiras Menon, Volker Settels, Kevin A. Spiekermann, Zipei Tan, Florence H. Vermeire, Frederik Sandfort, Philipp Eiden, William H. Green

مصطلحات موضوعية: Biophysics, Biochemistry, Sociology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, expensive workflow consisting, free energies across, thermodynamically relevant conformers, large data set, solution free energies, relevant solute conformers, solution free energy, free energy, relevant conformers, solute conformers, solute conformer, solution requires, solution calculated, solvent effects, small subset, reaction rates, nearly 44, kinetic modeling, help address, 000 solutes

Relation: https://figshare.com/articles/journal_contribution/ConfSolv_Prediction_of_Solute_Conformer-Free_Energies_across_a_Range_of_Solvents/24566745

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c05904.s001
https://figshare.com/articles/journal_contribution/ConfSolv_Prediction_of_Solute_Conformer-Free_Energies_across_a_Range_of_Solvents/24566745

المؤلفون: Angiras Menon (6842750), Laura Pascazio (7447103), Daniel Nurkowski (1559008), Feroz Farazi (8205882), Sebastian Mosbach (1559002), Jethro Akroyd (1558999), Markus Kraft (1559005)

مصطلحات موضوعية: Evolutionary Biology, Ecology, Developmental Biology, Infectious Diseases, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, radical pah hypothesized, quantum chemical calculations, knowledge graph principles, growing knowledge graph, fit force fields, field fitting agent, potential energy surfaces, new ontopesscan ontology, reactive surfaces, world avatar, soot formation, semantic representation, progress toward, ontopesscan ontology, ontological support, molecular dynamics, making use, makes use, localized π, including ontospecies, concepts used, central concept

Relation: https://figshare.com/articles/journal_contribution/OntoPESScan_An_Ontology_for_Potential_Energy_Surface_Scans/21807122

الاتاحة: https://doi.org/10.1021/acsomega.2c06948.s001

المؤلفون: Andreas Eibeck (11388984), Daniel Nurkowski (1559008), Angiras Menon (6842750), Jiaru Bai (10534865), Jinkui Wu (8436498), Li Zhou (54356), Sebastian Mosbach (1559002), Jethro Akroyd (1558999), Markus Kraft (1559005)

مصطلحات موضوعية: Neuroscience, Biological Sciences not elsewhere classified, Information Systems not elsewhere classified, power conversion efficiency, dimensional model representation, bidirectional long short, rather poor performance, attentive fp ), machine learning models, rf ), art performance, term memory, simple gnn, predict pces, perform better, organic photovoltaics, models exhibiting, likely required, hopv15 ), experimental data, data analysis, controlled conditions, computational dataset, baseline models

Relation: https://figshare.com/articles/journal_contribution/Predicting_Power_Conversion_Efficiency_of_Organic_Photovoltaics_Models_and_Data_Analysis/16573230

الاتاحة: https://doi.org/10.1021/acsomega.1c02156.s001

المؤلفون: Markus Kraft, Andreas Eibeck, Daniel Nurkowski, Jinkui Wu, Sebastian Mosbach, Jethro Akroyd, Angiras Menon, Jiaru Bai, Li Zhou

المساهمون: School of Chemical and Biomedical Engineering, Cambridge Centre for Advanced Research and Education, Nurkowski, Daniel [0000-0002-4983-8715], Bai, Jiaru [0000-0002-1246-1993], Wu, Jinkui [0000-0002-4839-338X], Zhou, Li [0000-0003-3539-7573], Mosbach, Sebastian [0000-0001-7018-9433], Akroyd, Jethro [0000-0002-2143-8656], Kraft, Markus [0000-0002-4293-8924], Apollo - University of Cambridge Repository

المصدر: ACS Omega, Vol 6, Iss 37, Pp 23764-23775 (2021)

مصطلحات موضوعية: 3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences, ComputingMilieux_THECOMPUTINGPROFESSION, General Chemical Engineering, media_common.quotation_subject, Data_MISCELLANEOUS, 4004 Chemical Engineering, Chemical engineering [Engineering], Foundation (engineering), Solar-Cells, General Chemistry, Management, Prime minister, Scholarship, Chemistry, Clean Energy Project, Excellence, Political science, 3406 Physical Chemistry, 7 Affordable and Clean Energy, China, QD1-999, ComputingMilieux_MISCELLANEOUS, 40 Engineering, media_common

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba22895e615949e230c4523c0f55ff3c
https://doaj.org/article/85b89feec8b64d768727c243fb892ac4

المؤلفون: Lagnajit Pattanaik, Angiras Menon, Volker Settels, Kevin A. Spiekermann, Zipei Tan, Florence Vermeire, Frederik Sandfort, Philipp Eiden, William H. Green

مصطلحات موضوعية: conformers, geometries, density functional theory, solution free energies, solutes

Relation: https://doi.org/10.5281/zenodo.8292519; https://doi.org/10.5281/zenodo.8292520; oai:zenodo.org:8292520

الاتاحة: https://doi.org/10.5281/zenodo.8292520

المؤلفون: Dingyu Hou, Gustavo Leon, Laura Pascazio, Angiras Menon, Jacob W. Martin, Markus Kraft, Xiaoqing You

المصدر: Proceedings of the Combustion Institute. 38:565-573

مصطلحات موضوعية: Materials science, Hydrogen, Mechanical Engineering, General Chemical Engineering, Radical, Batch reactor, chemistry.chemical_element, Aromaticity, Electronic structure, Photochemistry, medicine.disease_cause, Soot, chemistry, medicine, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e2826b6af6aefd53528b9104770763c8
https://doi.org/10.1016/j.proci.2020.07.042

المؤلفون: Laura Pascazio, Angiras Menon, Eric J. Bringley, Jethro Akroyd, Markus Kraft, Gustavo Leon

المصدر: Proceedings of the Combustion Institute. 38:1449-1457

مصطلحات موضوعية: Materials science, Mechanical Engineering, General Chemical Engineering, Diffusion flame, Curvature, Ring (chemistry), Molecular physics, chemistry.chemical_compound, Acetylene, chemistry, Mass spectrum, Molecule, Kinetic Monte Carlo, Physical and Theoretical Chemistry, Diffusion (business)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::090dfe064e580e53ef275ecb87c59159
https://doi.org/10.1016/j.proci.2020.06.352

المؤلفون: Laura Pascazio, Angiras Menon, Jacob W. Martin, Markus Kraft, Dingyu Hou, Xiaoqing You

المصدر: Proceedings of the Combustion Institute. 38:1525-1532

مصطلحات موضوعية: chemistry.chemical_classification, Reaction mechanism, 010304 chemical physics, Double bond, Mechanical Engineering, General Chemical Engineering, Nucleation, 010402 general chemistry, Ring (chemistry), Photochemistry, 01 natural sciences, 0104 chemical sciences, Molecular dynamics, Hydrocarbon, chemistry, 0103 physical sciences, Molecule, Density functional theory, Physics::Chemical Physics, Physical and Theoretical Chemistry, Astrophysics::Galaxy Astrophysics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8006901d5989f406a55664a18ad1ebb7
https://doi.org/10.1016/j.proci.2020.09.029

المؤلفون: Angiras Menon, Jacob W. Martin, Markus Kraft, Jethro Akroyd

المصدر: The Journal of Physical Chemistry A. 124:10040-10052

مصطلحات موضوعية: chemistry.chemical_classification, 010304 chemical physics, Chemistry, Aryl, Kinetics, Polycyclic aromatic hydrocarbon, 010402 general chemistry, medicine.disease_cause, 01 natural sciences, Soot, 0104 chemical sciences, Adiabatic flame temperature, chemistry.chemical_compound, Reaction rate constant, Computational chemistry, 0103 physical sciences, medicine, Reactivity (chemistry), Physical and Theoretical Chemistry, Equilibrium constant

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f11c464b7eeac94a7b294415a7abf89
https://doi.org/10.1021/acs.jpca.0c07811

المؤلفون: Angiras Menon, Nenad Krdzavac, Markus Kraft

المصدر: Current Opinion in Chemical Engineering. 26:33-37

مصطلحات موضوعية: Database, Process (engineering), Chemical data, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, computer.software_genre, 01 natural sciences, 0104 chemical sciences, General Energy, Knowledge graph, Chemistry (relationship), 0210 nano-technology, Semantic Web, computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::5cae18592608bfed418b5f8e9477005b
https://doi.org/10.1016/j.coche.2019.08.004

المؤلفون: Dingyu Hou, Xiaoqing You, Jethro Akroyd, Jacob W. Martin, Markus Kraft, Laura Pascazio, Angiras Menon

المصدر: The Journal of Physical Chemistry C. 123:26673-26682

مصطلحات موضوعية: chemistry.chemical_classification, Radical, Polycyclic aromatic hydrocarbon, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, medicine.disease_cause, Photochemistry, 01 natural sciences, Soot, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, General Energy, chemistry, medicine, Reactivity (chemistry), Physical and Theoretical Chemistry, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::a50e6a79198b78adce64f44709183b7e
https://doi.org/10.1021/acs.jpcc.9b07558

المؤلفون: Nenad Krdzavac, Daniel Nurkowski, Sebastian Mosbach, Jacob W. Martin, Markus Kraft, Jethro Akroyd, Philipp Buerger, Angiras Menon

المساهمون: Kraft, Markus [0000-0002-4293-8924], Apollo - University of Cambridge Repository, School of Chemical and Biomedical Engineering, Cambridge Centre for Advanced Research and Education in Singapore (CARES)

المصدر: Journal of Chemical Information and Modeling. 59:3154-3165

مصطلحات موضوعية: Models, Molecular, Chemical Phenomena, Computer science, General Chemical Engineering, Gaussian, Library and Information Sciences, Ontology (information science), computer.software_genre, Semantics, 01 natural sciences, Chemical Markup Language, symbols.namesake, Terminology as Topic, 0103 physical sciences, Formal language, Quantum Mechanics, Internet, Molecular Structure, 010304 chemical physics, Programming language, Theoretical Calculations, Chemical engineering [Engineering], General Chemistry, computer.file_format, Semantic interoperability, Propositional calculus, Expert system, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, symbols, Thermodynamics, computer, Software

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bccd7db106f34249431565aa812a0375
https://doi.org/10.1021/acs.jcim.9b00227

المؤلفون: Fabian Schulz, Leo Gross, Laura Pascazio, Angiras Menon, Katharina Kaiser, Andrea D’Anna, Jethro Akroyd, Jacob W. Martin, Markus Kraft, Mario Commodo

المساهمون: Apollo-University Of Cambridge Repository, Martin, Jacob W [0000-0002-7514-4549], Akroyd, Jethro [0000-0002-2143-8656], Kaiser, Katharina [0000-0001-7519-8005], Schulz, Fabian [0000-0002-1359-4675], Commodo, Mario [0000-0002-3908-2096], D'Anna, Andrea [0000-0001-9018-3637], Gross, Leo [0000-0002-5337-4159], Kraft, Markus [0000-0002-4293-8924], Apollo - University of Cambridge Repository

المصدر: Journal of the American Chemical Society
143 (2021): 12212–12219. doi:10.1021/jacs.1c05030
info:cnr-pdr/source/autori:Martin J.W.; Pascazio L.; Menon A.; Akroyd J.; Kaiser K.; Schulz F.; Commodo M.; D'Anna A.; Gross L.; Kraft M./titolo:?-Diradical Aromatic Soot Precursors in Flames/doi:10.1021%2Fjacs.1c05030/rivista:Journal of the American Chemical Society (Print)/anno:2021/pagina_da:12212/pagina_a:12219/intervallo_pagine:12212–12219/volume:143

مصطلحات موضوعية: 02 engineering and technology, 010402 general chemistry, medicine.disease_cause, Combustion, 01 natural sciences, Biochemistry, soot, Catalysis, Article, Reaction rate, Colloid and Surface Chemistry, medicine, incipient soot, 40 Engineering, chemistry.chemical_classification, dimerization, Chemistry, Diradical, Intermolecular force, General Chemistry, 021001 nanoscience & nanotechnology, dft, flames, radicals, Soot, 4017 Mechanical Engineering, 0104 chemical sciences, Adiabatic flame temperature, Hydrocarbon, 13. Climate action, Chemical physics, 4002 Automotive Engineering, 0210 nano-technology, Chain reaction, diradicals

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::767a1cffacf0f80b2f4bb23bebaa0fbe
http://www.scopus.com/record/display.url?eid=2-s2.0-85113154684&origin=inward

المؤلفون: Feroz Farazi, Nenad Krdzavac, Sebastian Mosbach, Jethro Akroyd, Angiras Menon, Markus Kraft, Xiaochi Zhou

المصدر: Journal of chemical information and modeling. 60(12)

مصطلحات موضوعية: Theoretical computer science, 010304 chemical physics, business.industry, Computer science, General Chemical Engineering, Interoperability, Autonomous agent, General Chemistry, Linked data, Library and Information Sciences, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Software, Software agent, 0103 physical sciences, Graph (abstract data type), Thermodynamics, business, Quantum, Semantic Web, Ecosystem

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4245930df3eb18bdeeee28b63460ea3
https://pubmed.ncbi.nlm.nih.gov/33242243

المؤلفون: Angiras Menon, Wenting Hu, Allan N. Hayhurst, N waller, John F. Davidson, Stuart A. Scott

المصدر: Fuel. 199:447-455

مصطلحات موضوعية: Materials science, General Chemical Engineering, Mixing (process engineering), Energy Engineering and Power Technology, 02 engineering and technology, 010402 general chemistry, medicine.disease_cause, Combustion, 01 natural sciences, chemistry.chemical_compound, 020401 chemical engineering, Paraffin wax, medicine, Glycerol, 0204 chemical engineering, chemistry.chemical_classification, Wax, Chromatography, Organic Chemistry, medicine.disease, Soot, 0104 chemical sciences, Fuel Technology, Hydrocarbon, Chemical engineering, chemistry, visual_art, visual_art.visual_art_medium, Vapours

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::be9c4a0e65772b4ad1eff6ac65560f21
https://doi.org/10.1016/j.fuel.2017.02.045

المؤلفون: Jethro Akroyd, Gustavo Leon, Markus Kraft, Angiras Menon

المساهمون: School of Chemical and Biomedical Engineering, CARES, Cambridge Centre for Advanced Research and Education in Singapore, Menon, A [0000-0002-6810-2797], Apollo - University of Cambridge Repository

مصطلحات موضوعية: Hydrogen, General Chemical Engineering, Kinetics, Chemical engineering [Engineering], General Physics and Astronomy, Energy Engineering and Power Technology, chemistry.chemical_element, General Chemistry, Azulene, Hydrogen atom abstraction, Ring (chemistry), chemistry.chemical_compound, Fuel Technology, Reaction rate constant, Bay closures, chemistry, Computational chemistry, Density functional theory, 7-member Ring Formation, Carbene, Density Functional Theory, 7-member ring formation, Polyaromatic hydrocarbons

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1aa8d174c5cc381abaf3a3242d51eba8
https://hdl.handle.net/10356/152303

المؤلفون: Jacob W. Martin, Markus Kraft, Jochen A.H. Dreyer, Jethro Akroyd, John Robertson, Angiras Menon

المساهمون: Menon, Angiras [0000-0002-6810-2797], Dreyer, Jochen AH [0000-0002-2168-5884], Martin, Jacob W [0000-0002-7514-4549], Akroyd, Jethro [0000-0002-2143-8656], Kraft, Markus [0000-0002-4293-8924], Apollo - University of Cambridge Repository, School of Chemical and Biomedical Engineering, Cambridge Centre for Advanced Research and Education in Singapore (CARES)

المصدر: Physical chemistry chemical physics : PCCP. 21(29)

مصطلحات موضوعية: Energy Gap, 0306 Physical Chemistry (incl. Structural), Work (thermodynamics), Materials science, Band gap, Chemical engineering [Engineering], General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Curvature, medicine.disease_cause, 01 natural sciences, Molecular physics, Soot, 0104 chemical sciences, medicine, Density functional theory, Physical and Theoretical Chemistry, Polycyclic Aromatic Hydrocarbons, 0210 nano-technology, Spectroscopy, Scaling, Basis set

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3838fe01cb137036f21c723c812c86b
https://pubmed.ncbi.nlm.nih.gov/31298672

المؤلفون: Nenad Krdzavac, Jethro Akroyd, Angiras Menon, Sebastian Mosbach, Daniel Nurkowski, Feroz Farazi, Markus Kraft

المصدر: Computers & Chemical Engineering. 137:106813

مصطلحات موضوعية: Theoretical computer science, Process (engineering), Computer science, Mechanism (biology), 020209 energy, General Chemical Engineering, Autonomous agent, 02 engineering and technology, Linked data, Ontology (information science), Computer Science Applications, Reaction rate, Chemical species, 020401 chemical engineering, 0202 electrical engineering, electronic engineering, information engineering, 0204 chemical engineering, Quantum

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::536f501e05090fb80c08bb703d83f41b
https://doi.org/10.1016/j.compchemeng.2020.106813