Matches in SemOpenAlex for { <https://semopenalex.org/work/W4319345299> ?p ?o ?g. }
- W4319345299 abstract "Abstract The effect of oriented external electric fields (OEEF) on chemical reactivity has been studied theoretically and computationally in the last decades. A central goal in this research area is to predict the orientation and the smallest amplitude electric field that renders a barrierless chemical process with the smallest possible strength. Recently, a model to find the optimal electric field has been proposed and described (Bofill JM et al., J. Chem. Theory Comput. 18:935, 2022). We here proof that this model is based on catastrophe and optimum control theories. Based on both theories a technical treatment of the model is given and applied to a two-dimensional generic example that provides insight into its nature and capability. Finally, the model is applied to determine the optimal OEEF for the trans-to-cis isomerization of a [3]cumulene derivative." @default.
- W4319345299 created "2023-02-08" @default.
- W4319345299 creator A5031729293 @default.
- W4319345299 creator A5037325853 @default.
- W4319345299 creator A5045879904 @default.
- W4319345299 creator A5059932944 @default.
- W4319345299 creator A5079720269 @default.
- W4319345299 creator A5087101523 @default.
- W4319345299 date "2023-02-01" @default.
- W4319345299 modified "2023-10-02" @default.
- W4319345299 title "A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields" @default.
- W4319345299 cites W135867663 @default.
- W4319345299 cites W1790658444 @default.
- W4319345299 cites W1976793490 @default.
- W4319345299 cites W1998423694 @default.
- W4319345299 cites W2005139314 @default.
- W4319345299 cites W2024872256 @default.
- W4319345299 cites W2030003948 @default.
- W4319345299 cites W2042886202 @default.
- W4319345299 cites W2046412723 @default.
- W4319345299 cites W2067718414 @default.
- W4319345299 cites W2133852950 @default.
- W4319345299 cites W2138098178 @default.
- W4319345299 cites W2292472768 @default.
- W4319345299 cites W2317411231 @default.
- W4319345299 cites W2324758487 @default.
- W4319345299 cites W2329686368 @default.
- W4319345299 cites W2468618868 @default.
- W4319345299 cites W2550681863 @default.
- W4319345299 cites W2554938129 @default.
- W4319345299 cites W2604678794 @default.
- W4319345299 cites W2612631205 @default.
- W4319345299 cites W2739439285 @default.
- W4319345299 cites W2739528710 @default.
- W4319345299 cites W2743245655 @default.
- W4319345299 cites W2775043688 @default.
- W4319345299 cites W2775233362 @default.
- W4319345299 cites W2779978191 @default.
- W4319345299 cites W2793495031 @default.
- W4319345299 cites W2795948396 @default.
- W4319345299 cites W2807158548 @default.
- W4319345299 cites W2809744867 @default.
- W4319345299 cites W2813373686 @default.
- W4319345299 cites W2889401928 @default.
- W4319345299 cites W2890371473 @default.
- W4319345299 cites W2891773955 @default.
- W4319345299 cites W2908885345 @default.
- W4319345299 cites W2947332662 @default.
- W4319345299 cites W2953060425 @default.
- W4319345299 cites W2964551960 @default.
- W4319345299 cites W2964819782 @default.
- W4319345299 cites W2977988247 @default.
- W4319345299 cites W2979531068 @default.
- W4319345299 cites W2994941426 @default.
- W4319345299 cites W3003660630 @default.
- W4319345299 cites W3007607811 @default.
- W4319345299 cites W3011181991 @default.
- W4319345299 cites W3015206884 @default.
- W4319345299 cites W3034310241 @default.
- W4319345299 cites W3035872675 @default.
- W4319345299 cites W3112634357 @default.
- W4319345299 cites W3118276465 @default.
- W4319345299 cites W3124571855 @default.
- W4319345299 cites W3196092761 @default.
- W4319345299 cites W3211414155 @default.
- W4319345299 cites W4206535312 @default.
- W4319345299 cites W4229007015 @default.
- W4319345299 cites W4229829611 @default.
- W4319345299 cites W4280504715 @default.
- W4319345299 cites W4281998779 @default.
- W4319345299 cites W4283697426 @default.
- W4319345299 doi "https://doi.org/10.1007/s00214-023-02959-0" @default.
- W4319345299 hasPublicationYear "2023" @default.
- W4319345299 type Work @default.
- W4319345299 citedByCount "2" @default.
- W4319345299 countsByYear W43193452992023 @default.
- W4319345299 crossrefType "journal-article" @default.
- W4319345299 hasAuthorship W4319345299A5031729293 @default.
- W4319345299 hasAuthorship W4319345299A5037325853 @default.
- W4319345299 hasAuthorship W4319345299A5045879904 @default.
- W4319345299 hasAuthorship W4319345299A5059932944 @default.
- W4319345299 hasAuthorship W4319345299A5079720269 @default.
- W4319345299 hasAuthorship W4319345299A5087101523 @default.
- W4319345299 hasBestOaLocation W43193452991 @default.
- W4319345299 hasConcept C121332964 @default.
- W4319345299 hasConcept C121864883 @default.
- W4319345299 hasConcept C124223222 @default.
- W4319345299 hasConcept C126661725 @default.
- W4319345299 hasConcept C127413603 @default.
- W4319345299 hasConcept C142724271 @default.
- W4319345299 hasConcept C147597530 @default.
- W4319345299 hasConcept C161790260 @default.
- W4319345299 hasConcept C178790620 @default.
- W4319345299 hasConcept C180205008 @default.
- W4319345299 hasConcept C185592680 @default.
- W4319345299 hasConcept C187320778 @default.
- W4319345299 hasConcept C202444582 @default.
- W4319345299 hasConcept C204787440 @default.
- W4319345299 hasConcept C2776458898 @default.
- W4319345299 hasConcept C2776910235 @default.