المؤلفون: Ana L. R. Silva, Gastón P. León, Maria D. M. C. Ribeiro da Silva, Thomas M. Klapötke, Jelena Reinhardt

المصدر: Thermo, Vol 3, Iss 4, Pp 549-565 (2023)

مصطلحات موضوعية: enthalpy of combustion, enthalpy of formation, CBS-4M, CBS-QB3, Jenkins equation, GZT, Thermodynamics, QC310.15-319

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2673-7264/3/4/33; https://doaj.org/toc/2673-7264

URL الوصول: https://doaj.org/article/0eb27b334d2242bea9a2daefe993dcb3

المؤلفون: Messaoudi, Boulanouar, Cheriet, Mouna, Djemil, Rayenne, Khatmi̇, Djameleddine

المساهمون: Aix Marseille Université (AMU), Institut des Sciences Moléculaires de Marseille (ISM2), Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 2587-1722 ; Turkish Computational and Theoretical Chemistry ; https://hal.science/hal-04436390 ; Turkish Computational and Theoretical Chemistry, 2023, 7 (2), pp.1-11. ⟨10.33435/tcandtc.1144794⟩.

مصطلحات موضوعية: Atmospheric reactions 1 3-butadiene Triplet oxygen atoms O(3P) CBS-QB3 method Potential energy surface, Atmospheric reactions, 3-butadiene, Triplet oxygen atoms O(3P), CBS-QB3 method, Potential energy surface, [CHIM]Chemical Sciences

Time: 1

Relation: hal-04436390; https://hal.science/hal-04436390; https://hal.science/hal-04436390/document; https://hal.science/hal-04436390/file/theoretical_insights.pdf

الاتاحة: https://hal.science/hal-04436390
https://hal.science/hal-04436390/document
https://hal.science/hal-04436390/file/theoretical_insights.pdf
https://doi.org/10.33435/tcandtc.1144794

المؤلفون: Li, Yang, Klippenstein, Stephen J., Zhou, Chong-Wen, Curran, Henry J.

المساهمون: Saudi Aramco, Science Foundation Ireland, U.S. Department of Energy

مصطلحات موضوعية: ACTIVE THERMOCHEMICAL TABLES, UNIMOLECULAR GAS REACTIONS, COMPOUND METHODS CBS-QB3, GAUSSIAN-BASIS SETS, HYDROGEN-ATOMS, CHEMICAL-REACTIONS, RATE CONSTANTS, MOLECULAR CALCULATIONS, FORMATION ENTHALPIES, DENSITY FUNCTIONALS

وصف الملف: application/pdf

Relation: Journal Of Physical Chemistry A; Li, Yang, Klippenstein, Stephen J., Zhou, Chong-Wen, & Curran, Henry J. (2017). Theoretical Kinetics Analysis for Ḣ Atom Addition to 1,3-Butadiene and Related Reactions on the Ċ4H7 Potential Energy Surface. The Journal of Physical Chemistry A, 121(40), 7433-7445. doi:10.1021/acs.jpca.7b05996; http://hdl.handle.net/10379/14794

الاتاحة: http://hdl.handle.net/10379/14794
https://doi.org/10.1021/acs.jpca.7b05996

المؤلفون: Fenard, Yann, Gil, Adrià, Vanhove, Guillaume, Carstensen, Hans-Heinrich, van Geem, Kevin, M, Westmoreland, Phillip, R, Herbinet, Olivier, Battin-Leclerc, Frédérique

المساهمون: Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 (PC2A), Université de Lille-Centre National de la Recherche Scientifique (CNRS), Centro de Química e Bioquímica, Universidade de Lisboa = University of Lisbon = Université de Lisbonne (ULISBOA), Laboratory for Chemical Technology, Universiteit Gent = Ghent University (UGENT), Department of Chemical and Biomolecular Engineering, North Carolina State University Raleigh (NC State), University of North Carolina System (UNC)-University of North Carolina System (UNC), Laboratoire Réactions et Génie des Procédés (LRGP), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 0010-2180 ; Combustion and Flame ; https://hal.science/hal-01700660 ; Combustion and Flame, 2018, 191, pp.252-269. ⟨10.1016/j.combustflame.2018.01.006⟩.

مصطلحات موضوعية: Modeling, CBS-QB3 calculations, Tetrahydrofuran, Low-temperature oxidation, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering

Relation: hal-01700660; https://hal.science/hal-01700660; https://hal.science/hal-01700660/document; https://hal.science/hal-01700660/file/2017%20C%26F%20THF.pdf

الاتاحة: https://hal.science/hal-01700660
https://hal.science/hal-01700660/document
https://hal.science/hal-01700660/file/2017%20C%26F%20THF.pdf
https://doi.org/10.1016/j.combustflame.2018.01.006

المؤلفون: Ghosh, Manik Kumer, Howard, Mícheál Séamus, Zhang, Yingjia, Djebbi, Khalil, Capriolo, Gianluca, Farooq, Aamir, Curran, Henry J., Dooley, Stephen

المساهمون: King Abdullah University of Science and Technology, Science Foundation Ireland

مصطلحات موضوعية: Ethyl levulinate, Lignocellulosic biofuel, Kinetic model, Ignition delay, Gasoline, ACTIVE THERMOCHEMICAL TABLES, BOND-DISSOCIATION ENERGIES, COMPOUND METHODS CBS-QB3, THERMAL-DECOMPOSITION, FORMATION ENTHALPIES, METHYL BUTANOATE, CBS-APNO, OXIDATION, ESTERS, PROPANOATE

وصف الملف: application/pdf

Relation: Combustion And Flame; Ghosh, Manik Kumer, Howard, Mícheál Séamus, Zhang, Yingjia, Djebbi, Khalil, Capriolo, Gianluca, Farooq, Aamir, Curran, Henry J., Dooley, Stephen. (2018). The combustion kinetics of the lignocellulosic biofuel, ethyl levulinate. Combustion and Flame, 193, 157-169. doi: https://doi.org/10.1016/j.combustflame.2018.02.028; http://hdl.handle.net/10379/14737

الاتاحة: http://hdl.handle.net/10379/14737
https://doi.org/10.1016/j.combustflame.2018.02.028

المؤلفون: MESSAOUDI, Boulanouar, CHERIET, Mouna, DJEMIL, Rayenne, KHATMİ, Djameleddine

المصدر: Volume: 7, Issue: 2 1-11
Turkish Computational and Theoretical Chemistry

مصطلحات موضوعية: Engineering, Chemical, Atmospheric reactions, Triplet oxygen atoms O(3P), CBS-QB3 method, Potential energy surface, 3-butadiene, Mühendislik, Kimya

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=tubitakulakb::ac0d62c65c21827c076478111094aee8
https://dergipark.org.tr/tr/pub/tcandtc/issue/73446/1144794

المؤلفون: Lima, José Carlos B. de, Morgon, Nelson H.

المصدر: Química Nova. January 2010 33(1)

مصطلحات موضوعية: composite methods, CBS-QB3 method, proton and electron affinities

وصف الملف: text/html

URL الوصول: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000100033

المؤلفون: Bugler, John, Somers, Kieran P., Simmie, John M., Guthe, Felix, Curran, Henry J.

المساهمون: ~

مصطلحات موضوعية: COMPOUND METHODS CBS-QB3, FORMATION ENTHALPIES, HIGH-PRESSURE, CBS-APNO, TEMPERATURE OXIDATION, NO FORMATION, COMBUSTION, CHEMISTRY, G3, AMMONIA

وصف الملف: application/pdf

Relation: Journal Of Physical Chemistry A; Bugler, John, Somers, Kieran P., Simmie, John M., Güthe, Felix, & Curran, Henry J. (2016). Modeling Nitrogen Species as Pollutants: Thermochemical Influences. The Journal of Physical Chemistry A, 120(36), 7192-7197. doi:10.1021/acs.jpca.6b05723; http://hdl.handle.net/10379/6864

الاتاحة: http://hdl.handle.net/10379/6864
https://doi.org/10.1021/acs.jpca.6b05723

المؤلفون: Bugler, John, Power, Jennifer, Curran, Henry J.

المساهمون: ~

مصطلحات موضوعية: Kinetics, Ab initio, Rate coefficient, Cyclic ether, Hydroperoxyl-alkyl radical, Compound methods CBS-QB3, Active thermochemical tables, Set model chemistry, Pressure rate rules, Formation enthalpies, Molecular energies, CBS-APNO, GAUSSIAN-1 theory, 2nd-row compounds, Product formation

وصف الملف: application/pdf

Relation: Proceedings Of The Combustion Institute; Bugler, John, Power, Jennifer, & Curran, Henry J. (2017). A theoretical study of cyclic ether formation reactions. Proceedings of the Combustion Institute, 36(1), 161-167. doi: https://doi.org/10.1016/j.proci.2016.05.006; http://hdl.handle.net/10379/6649

الاتاحة: http://hdl.handle.net/10379/6649
https://doi.org/10.1016/j.proci.2016.05.006

المؤلفون: José Carlos B. de Lima, Nelson H. Morgon

المصدر: Química Nova, Vol 33, Iss 1, Pp 195-202 (2010)

مصطلحات موضوعية: composite methods, CBS-QB3 method, proton and electron affinities, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000100033; https://doaj.org/toc/0100-4042; https://doaj.org/toc/1678-7064

URL الوصول: https://doaj.org/article/e1b232a42fac49e7a9961f4d7224915a

المؤلفون: Pappijn, Cato, Vermeire, Florence, Van de Vijver, Ruben, Reyniers, Marie-Françoise, Marin, Guy, Van Geem, Kevin

المصدر: INTERNATIONAL JOURNAL OF CHEMICAL KINETICS ; ISSN: 0538-8066 ; ISSN: 1097-4601

مصطلحات موضوعية: Technology and Engineering, Chemistry, Physical and Theoretical Chemistry, Inorganic Chemistry, Organic Chemistry, Biochemistry, ab initio calculations, bond additivity corrections, CBS-QB3, chemical accuracy, thermochemistry, ACTIVE THERMOCHEMICAL TABLES, COMPOUND METHODS CBS-QB3, COMPLETE BASIS-SET, AB-INITIO CALCULATIONS, CBS-APNO, MODEL CHEMISTRY, G3, HYDROCARBONS, PERSPECTIVE, COMPUTATION

وصف الملف: application/pdf

Relation: info:eu-repo/grantAgreement/EC/H2020/818607; https://biblio.ugent.be/publication/8686054; http://doi.org/10.1002/kin.21447; https://biblio.ugent.be/publication/8686054/file/8709727

الاتاحة: https://biblio.ugent.be/publication/8686054
http://hdl.handle.net/1854/LU-8686054
https://doi.org/10.1002/kin.21447
https://biblio.ugent.be/publication/8686054/file/8709727

المؤلفون: A. Ferhati, S. Samai, Abdelkhaleq Chakir, S. Rouichi

المصدر: Arabian Journal of Chemistry, Vol 12, Iss 8, Pp 4957-4970 (2019)

مصطلحات موضوعية: Amide, Chemistry(all), General Chemical Engineering, Radical, Chlorine atom, Kinetics, 010402 general chemistry, Hydrogen atom abstraction, Photochemistry, Rate constant, 01 natural sciences, Dimethylacetamide, lcsh:Chemistry, chemistry.chemical_compound, Reaction rate constant, OH radical, 0103 physical sciences, 010304 chemical physics, Atmospheric pressure, General Chemistry, Atmospheric temperature range, 0104 chemical sciences, lcsh:QD1-999, chemistry, Chemical Engineering(all), Physical chemistry, CBS-QB3, Mechanism, Nitrate radical

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8050c16aaeb1a72d2406485f4934b8f
https://doi.org/10.1016/j.arabjc.2016.10.012

المؤلفون: Sirjean, Baptiste, Fournet, René

المساهمون: Laboratoire Réactions et Génie des Procédés (LRGP), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 1540-7489.

مصطلحات موضوعية: 3-butadiene, Acetyl radical, Branching ratio, CBS-QB3, Decomposition pathway, Hydrogen abstraction, Master equations, Product channel, Theoretical study, Two-product, Quantum chemistry, Kinetics, Hydrogen-addition, Biofuel, 5-Dimethylfuran, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: hal-00866180; https://hal.science/hal-00866180; https://hal.science/hal-00866180/document; https://hal.science/hal-00866180/file/DMF%2BH_revised.pdf

الاتاحة: https://hal.science/hal-00866180
https://hal.science/hal-00866180/document
https://hal.science/hal-00866180/file/DMF%2BH_revised.pdf
https://doi.org/10.1016/j.proci.2012.05.027

المؤلفون: Аристов, И., Егоров, Д., Шамов, А., Храпковский, Г.

مصطلحات موضوعية: КВАНТОВО-ХИМИЧЕСКИЙ РАСЧЕТ, МЕТОД CBS-QB3, НИТРОГЕКСАНЫ

وصف الملف: text/html

الاتاحة: http://cyberleninka.ru/article/n/entalpii-obrazovaniya-i-energii-dissotsiatsii-svyazi-c-no2-v-nitrogeksanah
http://cyberleninka.ru/article_covers/14947180.png

المؤلفون: Чачков, Д., Егоров, Д., Шамов, А., Храпковский, Г.

مصطلحات موضوعية: КВАНТОВО-ХИМИЧЕСКИЙ РАСЧЕТ, МЕТОД CBS-QB3, ГАЛОИДНИТРОАЛКАНЫ

وصف الملف: text/html

الاتاحة: http://cyberleninka.ru/article/n/vliyanie-molekulyarnoy-struktury-na-prochnost-svyazi-c-no2-galoidnitroalkanov
http://cyberleninka.ru/article_covers/14767205.png

المؤلفون: Аристов, И., Егоров, Д., Шамов, А., Храпковский, Г.

مصطلحات موضوعية: КВАНТОВО-ХИМИЧЕСКИЙ РАСЧЕТ, МЕТОД CBS-QB3, НИТРОПЕНТАНЫ

وصف الملف: text/html

الاتاحة: http://cyberleninka.ru/article/n/entalpii-obrazovaniya-i-energii-dissotsiatsii-svyazi-c-no2-nitropentanov
http://cyberleninka.ru/article_covers/14629041.png

المؤلفون: Sirjean, Baptiste, Glaude, Pierre-Alexandre, Ruiz-Lopez, M.F., Fournet, René

المساهمون: Département de Chimie Physique des Réactions (DCPR), Institut National Polytechnique de Lorraine (INPL)-Centre National de la Recherche Scientifique (CNRS), Structure et Réactivité des Systèmes Moléculaires Complexes (SRSMC), Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 1089-5639.

مصطلحات موضوعية: Cyclic alkyl radicals, beta-scission, combustion, thermal decomposition, kinetic modeling, CBS-QB3, theoretical calculations, rate parameters, thermochemical data, ring strain energy, AIM, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]

Relation: info:eu-repo/semantics/altIdentifier/arxiv/0901.0789; hal-00341975; https://hal.science/hal-00341975; https://hal.science/hal-00341975/document; https://hal.science/hal-00341975/file/Cycloalkyls.pdf; ARXIV: 0901.0789

الاتاحة: https://hal.science/hal-00341975
https://hal.science/hal-00341975/document
https://hal.science/hal-00341975/file/Cycloalkyls.pdf

المؤلفون: Karapanayiotis, Thanassis, Dimopolos-Italiano, G., Bowen, Richard D., Terlouw, J.K.

مصطلحات موضوعية: Pyridazine, Aminopyrazine, Aminopyridine, Radical-cation, Distonic ion, Ylid, CBS-QB3 calculations, Neutralisation¿reionisation

الاتاحة: http://hdl.handle.net/10454/3659

المؤلفون: Sirjean, Baptiste, Fournet, René, Glaude, Pierre-Alexandre, Ruiz-Lopez, M.F.

المساهمون: Département de Chimie Physique des Réactions (DCPR), Institut National Polytechnique de Lorraine (INPL)-Centre National de la Recherche Scientifique (CNRS), Structure et Réactivité des Systèmes Moléculaires Complexes (SRSMC), Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Financement MENESR

المصدر: ISSN: 0009-2614 ; Chemical Physics Letters ; https://hal.science/hal-00140043 ; Chemical Physics Letters, 2007, 435, pp.152-156.

مصطلحات موضوعية: Gaussian, CBS-QB3, diradicals, cycloalcanes, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: info:eu-repo/semantics/altIdentifier/arxiv/0706.2061; hal-00140043; https://hal.science/hal-00140043; https://hal.science/hal-00140043/document; https://hal.science/hal-00140043/file/extensionCBSQB3.pdf; ARXIV: 0706.2061

الاتاحة: https://hal.science/hal-00140043
https://hal.science/hal-00140043/document
https://hal.science/hal-00140043/file/extensionCBSQB3.pdf

المؤلفون: Sirjean, Baptiste, Glaude, Pierre-Alexandre, Ruiz-Lopez, M.F., Fournet, René

المساهمون: Département de Chimie Physique des Réactions (DCPR), Institut National Polytechnique de Lorraine (INPL)-Centre National de la Recherche Scientifique (CNRS), Structure et Réactivité des Systèmes Moléculaires Complexes (SRSMC), Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Allocation MENESR

المصدر: ISSN: 1089-5639.

مصطلحات موضوعية: cyclobutane, cyclopentane, cyclohexane, biradicals, unimolecular initiation, CBS-QB3, theoretical calculations, rate parameters, thermochemical data, ring strain energy, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [SPI.FLUID]Engineering Sciences [physics]/Reactive fluid environment

Relation: info:eu-repo/semantics/altIdentifier/arxiv/0704.0700; hal-00140136; https://hal.science/hal-00140136; https://hal.science/hal-00140136/document; https://hal.science/hal-00140136/file/cycloalkanes.pdf; ARXIV: 0704.0700

الاتاحة: https://hal.science/hal-00140136
https://hal.science/hal-00140136/document
https://hal.science/hal-00140136/file/cycloalkanes.pdf