Zobrazeno 1 - 10
of 51
pro vyhledávání: '"Eryin Feng"'
Publikováno v:
Physical Chemistry Chemical Physics. 25:10278-10287
In the present paper, the aggregated structures of zinc phthalocyanine (ZnPc) have been investigated by considering its dimers and trimers.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c8c94038363577b065fb578368ca7af
https://doi.org/10.1039/d2cp04372f
https://doi.org/10.1039/d2cp04372f
Publikováno v:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 255
A theoretical investigation for the feasibility of laser cooling B N - anion is presented. An ab initio calculation on the three low-lying states Χ2Σ+, Α2Π and Β2Σ+ are performed at the CASSCF/MRCI + Q level. The calculated spectroscopic consta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9767a1baae7db2c0ad9ad372567fc7a5
https://pubmed.ncbi.nlm.nih.gov/33751960
https://pubmed.ncbi.nlm.nih.gov/33751960
Autor:
Ning Lu, Wuying Huang, Yong Zhou, Caixia Zhang, Yuxiang Wu, Shifeng Qian, Eryin Feng, Zhengbo Qin, Jian Wang, Xian Xu, Xiaowei Sheng
Publikováno v:
Journal of Materials Chemistry C. 7:3569-3575
Two-dimensional binary MX2 (M = Ni, Pd and Pt; X = P and As) exhibiting a beautiful pentagonal ring network is discussed through first principles calculations. We predict that MX2 sheets possess narrow direct band gaps of about 0.3–0.8 eV and ultra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::738ba94d3ce20ffc51f092fb7fd480c8
https://doi.org/10.1039/c8tc06030d
https://doi.org/10.1039/c8tc06030d
Publikováno v:
Journal of Molecular Spectroscopy. 386:111645
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8e1c1bf74e99844d9b5a3eaf7a5f624
https://doi.org/10.1016/j.jms.2022.111645
https://doi.org/10.1016/j.jms.2022.111645
Autor:
Eryin Feng, Xiaofen Huang, Wuying Huang, Shifeng Qian, Yangmei Chen, Xiaowei Sheng, Yucheng Huang, Yong Zhou, Xiaozhen Yan
Publikováno v:
The Journal of Physical Chemistry C. 122:7959-7967
In this work, we predicted three new two-dimensional (2D) Be2C structures, namely, α-Be2C, β-Be2C, and γ-Be2C, on the basis of density functional theory (DFT) computations and the particle-swarm optimization (PSO) method. In α-Be2C, a carbon atom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aed5480be5b8b914b9a96186e3b26bd9
https://doi.org/10.1021/acs.jpcc.7b12758
https://doi.org/10.1021/acs.jpcc.7b12758
Publikováno v:
Chemical Physics Letters. 785:139150
The excited-state absorption in a set of fluorene oligomers are simulated based on the LR-TDDFT and QR-TDDFT calculations. It is shown that the results obtained from LR-TDDFT are in good agreement with the data of QR-TDDFT and the experimental result
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::47fd1fa15403099e21f62ce1652e364d
https://doi.org/10.1016/j.cplett.2021.139150
https://doi.org/10.1016/j.cplett.2021.139150
Publikováno v:
Chemical Physics Letters. 690:38-41
The first ab initio potential energy surface of the Hg-CO2 complex was calculated using the single- and double-excitation coupled-cluster theory with a noniterative perturbation treatment of triple ex-citations [CCSD(T)]. The potential had a global m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::30f682b6c64158604725c8d593da4750
https://doi.org/10.1016/j.cplett.2017.10.025
https://doi.org/10.1016/j.cplett.2017.10.025
Publikováno v:
Chemical Physics Letters. 685:9-15
A four-dimensional potential energy surface of the Kr–D2O is calculated by the single and double excitation coupled-cluster theory with noniterative perturbational treatment of triple excitations [CCSD(T)], including explicit dependence on the ν 2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::609cae88ff81ca85c5f77c4de6ba6183
https://doi.org/10.1016/j.cplett.2017.05.046
https://doi.org/10.1016/j.cplett.2017.05.046
Publikováno v:
Computational and Theoretical Chemistry. 1112:82-87
A new three-dimensional potential energy surface for Ar–C2H2 complex has been generated using the CCSD(T) method. The potential includes explicit dependence on the v 3 stretching coordinate of C2H2 molecule. The basis sets employed are aug-cc-pVQZ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::39f8e52f1e14d1cf0259fd6257544930
https://doi.org/10.1016/j.comptc.2017.04.017
https://doi.org/10.1016/j.comptc.2017.04.017
Publikováno v:
Chemical Physics Letters. 665:71-75
In this paper, a four-dimensional potential energy surface (PES) for the Ne-D2O complex is constructed theoretically. The calculations are carried out at CCSD(T) level with large basis sets augmented with mid-bond functions. The PES includes explicit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b12973a2bc3672e6f4d741cb5fc9178b
https://doi.org/10.1016/j.cplett.2016.10.039
https://doi.org/10.1016/j.cplett.2016.10.039