170 related articles for article (PubMed ID: 33629668)
1. Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces.
Hu Y; Xu C; Ye L; Gu FL; Zhu C
Phys Chem Chem Phys; 2021 Mar; 23(9):5236-5243. PubMed ID: 33629668
[TBL] [Abstract][Full Text] [Related]
2. Functional and Basis Set Dependence for Time-Dependent Density Functional Theory Trajectory Surface Hopping Molecular Dynamics: Cis-Azobenzene Photoisomerization.
Ye L; Xu C; Gu FL; Zhu C
J Comput Chem; 2020 Mar; 41(7):635-645. PubMed ID: 31743473
[TBL] [Abstract][Full Text] [Related]
3. Trajectory surface hopping molecular dynamics simulations for retinal protonated Schiff-base photoisomerization.
Liu Y; Zhu C
Phys Chem Chem Phys; 2021 Oct; 23(41):23861-23874. PubMed ID: 34651159
[TBL] [Abstract][Full Text] [Related]
4. Probing the π → π* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulations.
Xu C; Yu L; Gu FL; Zhu C
Phys Chem Chem Phys; 2018 Sep; 20(37):23885-23897. PubMed ID: 30019063
[TBL] [Abstract][Full Text] [Related]
5. Photoisomerization-mechanism-associated excited-state hydrogen transfer in 2'-hydroxychalcone revealed by on-the-fly trajectory surface-hopping molecular dynamics simulation.
Hu Y; Yue L; Gu FL; Zhu C
Phys Chem Chem Phys; 2021 Feb; 23(7):4300-4310. PubMed ID: 33587072
[TBL] [Abstract][Full Text] [Related]
6. Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerization.
Yue L; Liu Y; Zhu C
Phys Chem Chem Phys; 2018 Oct; 20(37):24123-24139. PubMed ID: 30206584
[TBL] [Abstract][Full Text] [Related]
7. Probing the π→π* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation.
Yu L; Xu C; Zhu C
Phys Chem Chem Phys; 2015 Jul; 17(27):17646-60. PubMed ID: 26081715
[TBL] [Abstract][Full Text] [Related]
8. Photoisomerization mechanisms from trans, trans-1,4-diphenyl-1,3-butadiene: CASSCF on-the-fly trajectory surface hopping dynamic simulations.
Zheng X; Zhai G; Gao W; Lei Y; Yu L; Zhu C
Phys Chem Chem Phys; 2016 Apr; 18(13):8971-9. PubMed ID: 26964881
[TBL] [Abstract][Full Text] [Related]
9. Excited-state E → Z photoisomerization mechanism unveiled by ab initio nonadiabatic molecular dynamics simulation for hemithioindigo-hemistilbene.
Yang M; Huo C; Li A; Lei Y; Yu L; Zhu C
Phys Chem Chem Phys; 2017 May; 19(19):12185-12198. PubMed ID: 28447676
[TBL] [Abstract][Full Text] [Related]
10. Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation.
Gan Y; Yue L; Guo X; Zhu C; Cao Z
Phys Chem Chem Phys; 2017 May; 19(19):12094-12106. PubMed ID: 28443858
[TBL] [Abstract][Full Text] [Related]
11. Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hopping Molecular Dynamics Simulation: Cis↔Trans Azobenzene Photoisomerization.
Yue L; Yu L; Xu C; Lei Y; Liu Y; Zhu C
Chemphyschem; 2017 May; 18(10):1274-1287. PubMed ID: 28213950
[TBL] [Abstract][Full Text] [Related]
12. Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans↔cis photoisomerization in azobenzene.
Yu L; Xu C; Lei Y; Zhu C; Wen Z
Phys Chem Chem Phys; 2014 Dec; 16(47):25883-95. PubMed ID: 25354307
[TBL] [Abstract][Full Text] [Related]
13. Ab initio quantum dynamical analysis of ultrafast nonradiative transitions via conical intersections in pyrazine.
Kanno M; Ito Y; Shimakura N; Koseki S; Kono H; Fujimura Y
Phys Chem Chem Phys; 2015 Jan; 17(3):2012-24. PubMed ID: 25476139
[TBL] [Abstract][Full Text] [Related]
14. Nonadiabatic molecular dynamics simulations for ultrafast photo-induced ring-opening and isomerization reactions of 2,2-diphenyl-2
Wang H; Yang T; Li Y; Yu L; Lei Y; Zhu C
Phys Chem Chem Phys; 2023 Nov; 25(45):31363-31373. PubMed ID: 37961825
[TBL] [Abstract][Full Text] [Related]
15. Ultrafast radiationless transition pathways through conical intersections in photo-excited 9H-adenine.
Hassan WM; Chung WC; Shimakura N; Koseki S; Kono H; Fujimura Y
Phys Chem Chem Phys; 2010; 12(20):5317-28. PubMed ID: 20358092
[TBL] [Abstract][Full Text] [Related]
16. Multiple-State Nonadiabatic Dynamics Simulation of Photoisomerization of Acetylacetone with the Direct ab Initio QTMF Approach.
Xie B; Cui G; Fang WH
J Chem Theory Comput; 2017 Jun; 13(6):2717-2729. PubMed ID: 28437107
[TBL] [Abstract][Full Text] [Related]
17. Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation.
Xu C; Yu L; Zhu C; Yu J; Cao Z
Sci Rep; 2016 May; 6():26768. PubMed ID: 27221650
[TBL] [Abstract][Full Text] [Related]
18. An excited-state Wolff rearrangement reaction of 5-diazo Meldrum's acid: an ab initio on-the-fly nonadiabatic dynamics simulation.
Xu C; Gu FL; Zhu C
Phys Chem Chem Phys; 2018 Sep; 20(35):22681-22688. PubMed ID: 30137106
[TBL] [Abstract][Full Text] [Related]
19. Probing highly efficient photoisomerization of a bridged azobenzene by a combination of CASPT2//CASSCF calculation with semiclassical dynamics simulation.
Liu L; Yuan S; Fang WH; Zhang Y
J Phys Chem A; 2011 Sep; 115(35):10027-34. PubMed ID: 21786808
[TBL] [Abstract][Full Text] [Related]
20. Sub-500 fs electronically nonadiabatic chemical dynamics of energetic molecules from the S
Ghosh J; Gajapathy H; Konar A; Narasimhaiah GM; Bhattacharya A
J Chem Phys; 2017 Nov; 147(20):204302. PubMed ID: 29195277
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]