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Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation

Autor: Ling Yue, Zexing Cao, Xugeng Guo, Yanzhen Gan, Chaoyuan Zhu

Publikováno v: Physical Chemistry Chemical Physics. 19:12094-12106

An on-the-fly trajectory surface hopping dynamic simulation has been performed for revealing the multi-state nonadiabatic deactivation mechanism of coumarin. The mechanism involves three adiabatic excited states, S3(ππ*Lb), S2(nπ*, ππ*La) and S1

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee145e32cbe6a6c671c9fbf7509de9e0
https://doi.org/10.1039/c6cp08929a

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Computational insight into excited states of the ring-opening radicals from the pyrolysis of furan biofuels

Autor: Zexing Cao, Yuanyuan Li, Yanzhen Gan

Publikováno v: Journal of computational chemistry. 40(9)

The low-lying valence excited states and Rydberg states of the radical species from the ring-opening reactions in pyrolysis of furan biofuels have been determined by extensive density functional theory and sophisticated wave function theory calculati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fcc80f60020f31859f52ae3e383c5d99
https://pubmed.ncbi.nlm.nih.gov/30299565

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Theoretical investigation for the cycle reaction of methane oxidation catalyzed by FeO+ in the gas phase

Autor: YanZhen Gan, Yong-Cheng Wang, YanZi Jin, JingJing Wu, JingYan Nian, HuanJiang Wang, Jun Cai

Publikováno v: Chinese Science Bulletin. 59:1117-1126

The mechanism of the spin-forbidden reaction of CH4 with O2 catalyzed by FeO+ (6Σ+, 4Π+) on both quartet and sextet potential energy surfaces has been investigated at the B3LYP level of theory. Six competitive reaction pathways for the catalytic re

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::667e9e11bfc3d59f779cd52d610b6cb6
https://doi.org/10.1360/972013-1079

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Theoretical study of the mechanism for the cycle reaction of N2O and CH4 catalyzed by Fe+(6D) to yield CH3OH

Autor: YanZi JIN, HuanJiang WANG, CuiLan WANG, ZhiYuan GENG, YongCheng WANG, YanZhen GAN, LingLing L

Publikováno v: SCIENTIA SINICA Chimica. 43:763-773

本文采用密度泛函理论(DFT) B3LYP与耦合簇(CCSD)方法, 研究了气相中四重态和六重态势能面上Fe + 催化N 2 O和CH 4 制取甲醇的微观机理. 运用分子轨道理论和自然键轨道理论(NBO)对反应势能面进行�

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1649c4d67c4b6b84d5498769fed73649
https://doi.org/10.1360/032013-33

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Pt+(2D)催化H2O和CH4制取水煤气循环反应的理论探究

Autor: Yong-Cheng Wang, HuanJiang Wang, JingYan Nian, YanZi Jin, MaoJi La, YanZhen Gan

Publikováno v: SCIENTIA SINICA Chimica. 43:510-518

采用密度泛函理论(DFT) B3LYP方法和非迭代三激发电子相关耦合簇CCSD(T)方法研究了二重态和四重态势能面上由Pt + ( 2 D, 4 F)催化H 2 O和CH 4 产生水煤气的循环反应. 采用分子轨道(MO)理论和自然键�

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::40315af6b5e56436ce3a9c3803a3c6a1
https://doi.org/10.1360/032012-352

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Competitive activation of C–H and C–F bonds in gas phase reaction of Ir+ with CH3F: A DFT study

Autor: Yong-Cheng Wang, HuanJiang Wang, YanZi Jin, Zhi-yuan Geng, YanZhen Gan

Publikováno v: Journal of Organometallic Chemistry. 717:195-201

The spin-forbidden reaction mechanism of Ir + with CH 3 F to yield H 2 or HF has been investigated using density functional theory (DFT) calculations. The overall H 2 elimination reaction is calculated to be exothermic, by 36.3 kcal/mol. One pathway

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::83b60061d54b9b2844e3c91c59dafa6e
https://doi.org/10.1016/j.jorganchem.2012.07.017

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