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Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules

https://doi.org/10.1021/j100471a031
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inferred← citeshttps://doi.org/10.2139/ssrn.3999120openalex-extracted
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)57:2<245::aid-qua11>3.0.co;2-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199606)9:6<419::aid-poc802>3.0.co;2-lopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470141502.ch5openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470141526.ch7openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9781119129271.ch7openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527611546.ch27openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/bbpc.19820860509openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chin.197930032openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chin.200642273openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200400127openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200600143openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.200700115openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ejoc.201800841openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20825openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.21032openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.21241openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.21062openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.21433openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.21439openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.21441openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.550180914openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/oms.1210161102openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.3610openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.24304openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.24557openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.24949openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.560260505openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.560290538openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.560380214openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.560480203openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/slct.201703113openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/smtd.202501542openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/0-306-46931-6_7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/0-306-47632-0_4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4612-1870-8_9openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4757-1735-8_11openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4757-1735-8_24openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-662-10421-7_10openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-662-10421-7_8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-90-481-3034-4_18openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-009-0267-1_4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-009-2313-3_11openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-009-4618-7_12openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-009-4618-7_2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-011-0465-4_2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-011-2498-0_3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-015-8539-2_10openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-015-8539-2_9openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-017-0448-9_26openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf02068479openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf02450500openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-015-1626-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-016-1908-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-016-2044-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-014-2519-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-015-2749-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10973-019-08851-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11224-012-0182-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11224-013-0240-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11224-013-0287-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11224-018-1181-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11356-023-29053-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s13361-019-02214-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s41061-022-00366-wopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s43630-021-00053-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0009-2614(79)87111-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0009-2614(84)85543-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0009-2614(90)80052-fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0009-2614(90)85524-gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0009-2614(91)90107-kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0009-2614(92)85328-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0009-2614(92)85329-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0009-2614(92)85554-nopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0010-4655(93)90172-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0010-4655(94)90207-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0039-6028(85)90766-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0039-6028(89)90186-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0039-6028(94)00731-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0166-1280(94)04007-fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0168-1176(90)80060-gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0301-0104(80)85071-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0301-0104(81)85060-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0301-0104(83)85033-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0301-0104(88)87173-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0301-0104(93)85071-fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0301-0104(94)00069-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0301-0104(95)00425-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-443-31504-6.00003-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-444-64039-0.00002-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-012513910-6/50067-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-044451719-7/50048-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-044452186-6/50006-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-1-55938-553-4.50008-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.148961openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.atmosenv.2010.12.045openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.atmosenv.2011.02.064openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.atmosenv.2012.02.040openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.atmosenv.2012.08.045openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.atmosenv.2013.05.039openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.atmosenv.2019.116838openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bbapap.2010.09.006openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ces.2024.120659openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemosphere.2013.01.032openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemosphere.2013.06.024openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.04.059openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemosphere.2016.04.108openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemosphere.2017.09.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemosphere.2020.127031openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemosphere.2022.137217openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemosphere.2023.139664openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemphys.2004.11.037openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.08.029openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.08.053openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.11.021openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.combustflame.2020.05.014openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.combustflame.2021.02.035openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.combustflame.2022.112206openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.combustflame.2024.113787openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.combustflame.2025.114486openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2011.12.017openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2012.06.008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2012.12.030openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2015.03.006openalex-snapshot
Mechanistic studies on the dibenzofuran and dibenzo-p-dioxin formation reactions from o-benzyne precursor
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.08.013openalex-snapshot
Reactivity of higher technetium carbonyls in CO replacement: A quantum chemical analysis
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.09.014openalex-snapshot
Theoretical studies on the mechanism and kinetics of the hydrogen abstraction reactions of threo -CF 3 CHFCHFC 2 F 5 and erythro-CF 3 CHFCHFC 2 F 5 (HFC-43-10mee) by OH radicals
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113558openalex-snapshot
Temperature dependent kinetics for the reaction between OH radicals and (E)- and (Z)- CHF = CHCl: A dual-level computational study
inferred← citeshttps://doi.org/10.1016/j.cpc.2020.107457openalex-snapshot
Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator
inferred← citeshttps://doi.org/10.1016/j.cplett.2003.10.129openalex-snapshot
A computational study on mechanism and kinetics for the abstraction reaction of SiHCl3 with atomic O(3P)
inferred← citeshttps://doi.org/10.1016/j.cplett.2003.11.044openalex-snapshot
Theoretical study on the reaction path dynamics and rate constants for the hydrogen-abstraction reaction of atomic O (3P) with CH2FCl
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.02.009openalex-snapshot
Ab initio and kinetic calculations for the reaction of H with (CH3CH2)2SiH2
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.03.128openalex-snapshot
Mechanism and direct dynamics studies for the reaction of monoethylsilane EtSiH3 with atomic O (3P)
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.08.084openalex-snapshot
Rate parameters and branching ratios for the multiple-channel reaction of dimethyl sulfide DMS with atomic H
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.09.016openalex-snapshot
Direct dynamics studies on the isomerization and H2 elimination reactions of H3PS
inferred← citeshttps://doi.org/10.1016/j.cplett.2006.07.047openalex-snapshot
Ab initio and variational transition state approach to atmospheric photooxidation: Mechanism and kinetics for the reaction of HN3 with OH radicals
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.02.030openalex-snapshot
Theoretical investigations on the kinetics of p-cymene + OH reaction
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.08.052openalex-snapshot
Homogeneous gas-phase formation of polychlorinated naphthalene from dimerization of 4-chlorophenoxy radicals and cross-condensation of phenoxy radical with 4-chlorophenoxy radical: Mechanism and kinetics study
inferred← citeshttps://doi.org/10.1016/j.cplett.2016.03.036openalex-snapshot
Mechanism and kinetic properties of OH-initiated atmospheric oxidation degradation of methamidophos in the presence of O2/NO
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.09.008openalex-snapshot
Obtaining time-dependent multi-dimensional dividing surfaces using Lagrangian descriptors
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137140openalex-snapshot
The role of ammonia and amines in the isomerization of Criegee intermediates: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137846openalex-snapshot
Theoretical investigations on the kinetics of dimethoxymethane with peroxy radicals
inferred← citeshttps://doi.org/10.1016/j.cplett.2022.140191openalex-snapshot
Computational investigation of thermochemistry and kinetics of the reaction between n-butyl peroxy and hydroperoxyl radicals
inferred← citeshttps://doi.org/10.1016/j.cplett.2023.140522openalex-snapshot
Accurate rate constants for barrierless dissociation of ethanol: VRC-VTST and SS-QRRK calculations with the cheaper DFT method
inferred← citeshttps://doi.org/10.1016/j.fuproc.2011.09.015openalex-snapshot
Determination of transition state theory rate constants to describe mercury oxidation in combustion systems mediated by Cl, Cl2, HCl and HOCl
inferred← citeshttps://doi.org/10.1016/j.jece.2024.112341openalex-snapshot
Mechanism and direct kinetic study on the homogeneous gas-phase formation of 1,2,3,4,5,6,7-HpCN from the self-condensation of 2,3,4,5-TeCPRs and cross-condensation of PCPR with 2,3,4,5-TeCPR
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2015.08.012openalex-snapshot
Kinetic parameters for the reaction of OH radical with cis-CHFCHCHF2, trans-CHFCHCHF2, CF2CHCHF2 and CF2CCHF: Hybrid meta DFT and CVT/SCT/ISPE calculations
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2016.04.014openalex-snapshot
Theoretical studies on the mechanism and kinetics of the hydrogen abstraction reactions from C4F9OC2H5 (HFE-7200) by OH and Cl radicals
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2019.04.009openalex-snapshot
A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF=CF(CF2)x=1,2CF3 with OH radicals under tropospheric conditions
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2021.109884openalex-snapshot
Theoretical investigations on the OH radical mediated kinetics of cis- and trans-CH3CF=CHF and CH3CH=CF2 over temperature range of 200-400K
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2015.04.007openalex-snapshot
PBCDD/F formation from radical/radical cross-condensation of 2-Chlorophenoxy with 2-Bromophenoxy, 2,4-Dichlorophenoxy with 2,4-Dibromophenoxy, and 2,4,6-Trichlorophenoxy with 2,4,6-Tribromophenoxy
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2025.138905openalex-snapshot
Thermal treatment of hexafluoropropylene oxide dimer acid (HFPO-DA) using a pilot-scale research combustor
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.12.003openalex-snapshot
Mechanism, kinetics and atmospheric fate of CF3CH CH2, CF3CF CH2, and CF3CF CF2 by its reaction with OH-radicals: CVT/SCT/ISPE and hybrid meta-DFT methods
inferred← citeshttps://doi.org/10.1016/j.physd.2017.02.014openalex-snapshot
Construction of Darboux coordinates and Poincaré–Birkhoff normal forms in noncanonical Hamiltonian systems
inferred← citeshttps://doi.org/10.1016/j.proci.2012.06.165openalex-snapshot
Hydrogen-assisted isomerizations of fulvene to benzene and of larger cyclic aromatic hydrocarbons
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2018.12.408openalex-snapshot
Mechanistic studies on the dibenzofuran and dibenzo‑p‑dioxin formation reactions from anthracene
inferred← citeshttps://doi.org/10.1016/j.tet.2008.08.048openalex-snapshot
Allylic lithiation of methylenecyclobutanes
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.09.027openalex-snapshot
Theoretical investigation of the gas phase oxidation mechanism of dimethyl sulfoxide by OH radical
inferred← citeshttps://doi.org/10.1016/s0009-2614(01)01507-xopenalex-snapshot
Direct ab initio and kinetic calculation for the abstraction reaction of atomic O () with CH3Br
inferred← citeshttps://doi.org/10.1016/s0009-2614(02)00118-5openalex-snapshot
Ab initio and kinetic calculation for the abstraction reaction of atomic () with Si2H6
inferred← citeshttps://doi.org/10.1016/s0009-2614(02)01996-6openalex-snapshot
A theoretical investigation on the mechanism and kinetics for the reaction of SiH2Cl2 with atomic O ()
inferred← citeshttps://doi.org/10.1016/s0009-2614(03)00585-2openalex-snapshot
Theoretical study on the abstract reaction of O(3P) with CHFCl2
inferred← citeshttps://doi.org/10.1016/s0010-4655(97)00137-9openalex-snapshot
ABCRATE: A program for the calculation of atom-diatom reaction rates
inferred← citeshttps://doi.org/10.1016/s0065-3276(07)00212-2openalex-snapshot
Atmospheric Reactions of Oxygenated Volatile Organic Compounds+OH Radicals: Role of Hydrogen-Bonded Intermediates and Transition States
inferred← citeshttps://doi.org/10.1016/s0166-1280(98)00300-5openalex-snapshot
Variational transition state theory calculations of thermal rate coefficients for the O(3P)+HCl reaction
inferred← citeshttps://doi.org/10.1016/s1001-0742(13)60392-7openalex-snapshot
Mechanism and rate constants for complete series reactions of 19 fluorophenols with atomic H
inferred← citeshttps://doi.org/10.1021/acs.analchem.0c02667openalex-snapshot
In-Source Fragmentation of Phenethylamines by Electrospray Ionization Mass Spectrometry: Toward Highly Sensitive Quantitative Analysis of Monoamine Neurotransmitters
inferred← citeshttps://doi.org/10.1021/acs.chemrev.3c00902openalex-snapshot
Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment
inferred← citeshttps://doi.org/10.1021/acs.iecr.2c00339openalex-snapshot
Modeling and Experimental Study on the Thermal Decomposition of Perfluorooctanesulfonic Acid (PFOS) in an α-Alumina Reactor
inferred← citeshttps://doi.org/10.1021/acs.iecr.2c02463openalex-snapshot
Thermal Decomposition of Perfluorooctanesulfonic Acid (PFOS) in the Presence of Water Vapor
inferred← citeshttps://doi.org/10.1021/acs.iecr.2c03197openalex-snapshot
Thermal Mineralization of Perfluorooctanesulfonic Acid (PFOS) to HF, CO2, and SO2
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c02049openalex-snapshot
Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00522openalex-snapshot
New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with an Example of OH + CH4
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00293openalex-snapshot
Feynman Path Tube–Guided Surrogate Ring-Polymer Dynamics for Quantum Nuclear Transfer in the Gas Phase and on Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00774openalex-snapshot
Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c03872openalex-snapshot
Kinetic Investigations of the Reaction of Phenyl Radicals with Ethyl Acetate in the Gas Phase: An Experimental and Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c05960openalex-snapshot
Comparing Reaction Routes for 3(RO···OR′) Intermediates Formed in Peroxy Radical Self- and Cross-Reactions
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c08130openalex-snapshot
Experimental and Computational Investigations of the Tropospheric Photooxidation Reactions of 1,1,1,3,3,3-Hexafluoro-2-Methyl-2-Propanol Initiated by OH Radicals and Cl Atoms
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c06590openalex-snapshot
A Combined Experimental and Theoretical Study to Determine the Kinetics of 2-Ethoxy Ethanol with OH Radical in the Gas Phase
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c10112openalex-snapshot
An Experimental and Theoretical Investigation of the Gas-Phase C(3P) + N2O Reaction. Low Temperature Rate Constants and Astrochemical Implications
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c00282openalex-snapshot
The Mechanism and Kinetics Model of Degradation of Dicarboxylic Acids by Hydroxyl Radicals under Atmospheric Conditions
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06249openalex-snapshot
Theoretical Study on Abstraction and Addition Reaction Kinetics for a Medium-Size Unsaturated Methyl Ester: Methyl-3-hexenoate + H/OH Radicals
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