FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386469604> ?p ?o ?g. }

• W4386469604 endingPage "7693" @default.
• W4386469604 startingPage "7682" @default.
• W4386469604 abstract "The thermal helix inversion (THI) of the overcrowded alkene-based molecular motors determines the speed of the unidirectional rotation due to the high reaction barrier in the ground state, in comparison with the ultrafast photoreaction process. Recently, a phosphine-based motor has achieved all-photochemical rotation experimentally, promising to be controlled without a thermal step. However, the mechanism of this photochemical reaction has not yet been fully revealed. The comprehensive computational studies on photoisomerization still resort to nonadiabatic molecular dynamics (NAMD) simulations based on electronic structure calculations, which remains a high computational cost for large systems such as molecular motors. Machine learning (ML) has become an accelerating tool in NAMD simulations recently, where excited-state potential energy surfaces (PESs) are constructed analytically with high accuracy, providing an efficient approach for simulations in photochemistry. Herein the reaction pathway is explored by a spin-flip time-dependent density functional theory (SF-TDDFT) approach in combination with ML-based NAMD simulations. According to our computational simulations, we notice that one of the key factors of fulfilling all-photochemical rotation in the phosphine-based motor is that the excitation energies of four isomers are similar. Additionally, a shortcut photoinduced transformation between unstable isomers replaces the THI step, which shares the conical intersection (CI) with photoisomerization. In this study, we provide a practical approach to speed up the NAMD simulations in photochemical reactions for a large system that could be extended to other complex systems." @default.
• W4386469604 created "2023-09-07" @default.
• W4386469604 creator A5022417497 @default.
• W4386469604 creator A5024495280 @default.
• W4386469604 creator A5031254443 @default.
• W4386469604 creator A5034542818 @default.
• W4386469604 creator A5041991691 @default.
• W4386469604 creator A5048072691 @default.
• W4386469604 creator A5071753073 @default.
• W4386469604 date "2023-09-06" @default.
• W4386469604 modified "2023-10-14" @default.
• W4386469604 title "Ultrafast Photocontrolled Rotation in a Molecular Motor Investigated by Machine Learning-Based Nonadiabatic Dynamics Simulations" @default.
• W4386469604 cites W1557339197 @default.
• W4386469604 cites W1559264985 @default.
• W4386469604 cites W1970015859 @default.
• W4386469604 cites W1996308513 @default.
• W4386469604 cites W1998022181 @default.
• W4386469604 cites W2010745434 @default.
• W4386469604 cites W2014941034 @default.
• W4386469604 cites W2025444507 @default.
• W4386469604 cites W2032436962 @default.
• W4386469604 cites W2048577460 @default.
• W4386469604 cites W2054254570 @default.
• W4386469604 cites W2060231959 @default.
• W4386469604 cites W2065096041 @default.
• W4386469604 cites W2066870295 @default.
• W4386469604 cites W2068046234 @default.
• W4386469604 cites W2068920655 @default.
• W4386469604 cites W2077338629 @default.
• W4386469604 cites W2078294955 @default.
• W4386469604 cites W2084302483 @default.
• W4386469604 cites W2089184024 @default.
• W4386469604 cites W2108241347 @default.
• W4386469604 cites W2124948907 @default.
• W4386469604 cites W2126779384 @default.
• W4386469604 cites W2129788703 @default.
• W4386469604 cites W2133916866 @default.
• W4386469604 cites W2134407082 @default.
• W4386469604 cites W2254969062 @default.
• W4386469604 cites W2313864880 @default.
• W4386469604 cites W2324933338 @default.
• W4386469604 cites W2476926374 @default.
• W4386469604 cites W2561424651 @default.
• W4386469604 cites W2575024972 @default.
• W4386469604 cites W2773471129 @default.
• W4386469604 cites W2794279393 @default.
• W4386469604 cites W2802290512 @default.
• W4386469604 cites W2885285208 @default.
• W4386469604 cites W2900369799 @default.
• W4386469604 cites W2900716327 @default.
• W4386469604 cites W2965153519 @default.
• W4386469604 cites W2979232723 @default.
• W4386469604 cites W3006552540 @default.
• W4386469604 cites W3006607755 @default.
• W4386469604 cites W3081465162 @default.
• W4386469604 cites W3086295953 @default.
• W4386469604 cites W3093522993 @default.
• W4386469604 cites W3131583483 @default.
• W4386469604 cites W3133850053 @default.
• W4386469604 cites W3133983161 @default.
• W4386469604 cites W3141927472 @default.
• W4386469604 cites W3191686651 @default.
• W4386469604 cites W3210737842 @default.
• W4386469604 cites W4200336260 @default.
• W4386469604 cites W4220694746 @default.
• W4386469604 cites W4220887005 @default.
• W4386469604 cites W4221129705 @default.
• W4386469604 cites W4237399043 @default.
• W4386469604 cites W4281790546 @default.
• W4386469604 cites W4284673440 @default.
• W4386469604 cites W4293537914 @default.
• W4386469604 cites W4307525736 @default.
• W4386469604 doi "https://doi.org/10.1021/acs.jpca.3c01036" @default.
• W4386469604 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37672626" @default.
• W4386469604 hasPublicationYear "2023" @default.
• W4386469604 type Work @default.
• W4386469604 citedByCount "0" @default.
• W4386469604 crossrefType "journal-article" @default.
• W4386469604 hasAuthorship W4386469604A5022417497 @default.
• W4386469604 hasAuthorship W4386469604A5024495280 @default.
• W4386469604 hasAuthorship W4386469604A5031254443 @default.
• W4386469604 hasAuthorship W4386469604A5034542818 @default.
• W4386469604 hasAuthorship W4386469604A5041991691 @default.
• W4386469604 hasAuthorship W4386469604A5048072691 @default.
• W4386469604 hasAuthorship W4386469604A5071753073 @default.
• W4386469604 hasConcept C121332964 @default.
• W4386469604 hasConcept C126661725 @default.
• W4386469604 hasConcept C147597530 @default.
• W4386469604 hasConcept C152365726 @default.
• W4386469604 hasConcept C159467904 @default.
• W4386469604 hasConcept C161790260 @default.
• W4386469604 hasConcept C178596936 @default.
• W4386469604 hasConcept C178790620 @default.
• W4386469604 hasConcept C181500209 @default.
• W4386469604 hasConcept C184779094 @default.
• W4386469604 hasConcept C185592680 @default.
• W4386469604 hasConcept C20803032 @default.
• W4386469604 hasConcept C20853536 @default.

• next