Zobrazeno 1 - 10
of 90
pro vyhledávání: '"Ren-Hui Zheng"'
Publikováno v:
ACS Omega, Vol 6, Iss 19, Pp 12598-12604 (2021)
Externí odkaz:
https://doaj.org/article/ca4384ce64e941b78e6e1a29c8ae3afe
Publikováno v:
The Journal of Physical Chemistry B. 126:1558-1565
Second-order nonlinear spectroscopy is a powerful tool in exploring significant physical and chemical characteristics at various interfaces and on chiral systems. We present a method of computing the nonadiabatic couplings between the different excit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e95e6467eb70e210235716fcc8a5ace
https://doi.org/10.1021/acs.jpcb.1c08870
https://doi.org/10.1021/acs.jpcb.1c08870
Autor:
Ren-Hui Zheng, Wen-Mei Wei
Publikováno v:
Physical Chemistry Chemical Physics. 24:27204-27211
Sum-frequency nonlinear spectroscopy is a powerful tool in investigating physical and chemical properties at gas/liquid, gas/solid, liquid/liquid and liquid/solid interfaces. Fermi resonance is a well-documented anharmonic phenomenon related to molec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47f0b88a02826920f7e9c9a4ce28eb68
https://doi.org/10.1039/d2cp01808j
https://doi.org/10.1039/d2cp01808j
Autor:
Hao Chen, Mengqi Shao, Huajun Li, Hengxin Liu, Wen-Mei Wei, Ren-Hui Zheng, Mengmeng Song, Rui Liu, Dapeng Lu
Publikováno v:
New Journal of Chemistry. 46:16670-16674
The racemization pathways of asymmetrically substituted cycloparaphenylenes analysed by transition-state calculations (TS) revealed size-dependent rotation barriers.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3b82e6fd8902d3d92c4bec9b8ff08aec
https://doi.org/10.1039/d2nj03166c
https://doi.org/10.1039/d2nj03166c
Publikováno v:
ACS Omega, Vol 6, Iss 19, Pp 12598-12604 (2021)
ACS Omega
ACS Omega
Using density functional theory and a cluster approach, we study the reaction potential surface and compute Gibbs free energies for the acylate reaction of β-lactamase with penicillin G, where the solvent effect is important and taken into considera
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::249a9c2f6b5e2b19b01265e39e1d8f93
https://doi.org/10.1021/acsomega.1c00592
https://doi.org/10.1021/acsomega.1c00592
Publikováno v:
SSRN Electronic Journal.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ab5108828e909f8ca9d58addb9f082e
https://doi.org/10.2139/ssrn.4145281
https://doi.org/10.2139/ssrn.4145281
Publikováno v:
The Journal of Chemical Physics. 158:074701
The centrosymmetric benzene molecule has zero first-order electric dipole hyperpolarizability, which results in no sum-frequency vibrational spectroscopy (SFVS) signal at interfaces, but it shows very strong SFVS experimentally. We perform a theoreti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1445545880f9e0f8250c7e622d550a66
https://doi.org/10.1063/5.0139895
https://doi.org/10.1063/5.0139895
Autor:
Qiang Shi, Ke Lin, Zhou Lu, Jianchuan Liu, Ren-Hui Zheng, Xia Li, Yuan Guo, Yun-Hong Zhang, Yun Zhang
Publikováno v:
The Journal of Physical Chemistry C. 123:12975-12983
The air/liquid interface of aqueous methanol solutions, one of the earliest benchmark liquid interfaces ever studied by surface-selective sum frequency generation vibrational spectroscopy (SFG-VS),...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4895ce3afc74f96f8a13264dfd19d2cd
https://doi.org/10.1021/acs.jpcc.9b04044
https://doi.org/10.1021/acs.jpcc.9b04044
Publikováno v:
The journal of physical chemistry. B. 124(30)
We theoretically study the bulk sum-frequency vibrational spectroscopy of chiral liquids under the influence of the Franck-Condon, Herzberg-Teller, and nonadiabatic effects. With quantum chemistry computations we calculate the chiral spectra for the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75effb430e5e5b40f3129fa6e45714f1
https://pubmed.ncbi.nlm.nih.gov/32649203
https://pubmed.ncbi.nlm.nih.gov/32649203
Publikováno v:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 241
Using quantum chemistry computations TDDFT//B3LYP/6-31G(d), we study resonance Raman spectra of the Q band for meso-tetrakis(3,5-di-tertiarybutylphenyl)-porphyrin (H2TBPP) molecule due to the Franck-Condon and non-Condon mechanisms including the Herz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63531b1c1330a815435e8a465770914c
https://pubmed.ncbi.nlm.nih.gov/32652289
https://pubmed.ncbi.nlm.nih.gov/32652289