Zobrazeno 1 - 10
of 34
pro vyhledávání: '"Jiuchuang Yuan"'
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-12 (2017)
Abstract The non-adiabatic state-to-state dynamics of the Li(2p) + H2 → LiH + H reaction has been studied using the time-dependent wave packet method, based on a set of diabatic potential energy surfaces recently developed by our group. Integral cr
Externí odkaz:
https://doaj.org/article/34ff605c82b54d47a0b30919c0768265
Autor:
Harsh S. Shah, Jiuchuang Yuan, Tian Xie, Zhuocen Yang, Chao Chang, Chandler Greenwell, Qun Zeng, GuangXu Sun, Brandon N. Read, Timothy S. Wilson, Henry U. Valle, Shanming Kuang, Jian Wang, Sivakumar Sekharan, Jessica F. Bruhn
Publikováno v:
Chemistry – A European Journal. 29
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::817ff3685a09bb593b90de5683944e66
https://doi.org/10.1002/chem.202203970
https://doi.org/10.1002/chem.202203970
Autor:
Yuriy A. Abramov, Chandler Greenwell, Zhengtian Song, Simin Wang, Yingdi Jin, Qiao Zeng, Shigang Ruan, Chao Chang, Xuetao Liu, Jiuchuang Yuan, Sun Guangxu, Qun Zeng
Publikováno v:
CrystEngComm. 23:6039-6044
Cocrystals as a solid form technology for improving physicochemical properties have gained increasing popularity in the pharmaceutical, nutraceutical, and agrochemical industries. However, the list of potential coformers contains hundreds of molecule
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::043ba0c68e91d8ae963da8c40eccbe1e
https://doi.org/10.1039/d1ce00587a
https://doi.org/10.1039/d1ce00587a
Quantum dynamics studies of isotope effects in the Mg+(3p) + HD → MgH+/MgD+ + D/H insertion reaction
Publikováno v:
Scientific Reports, Vol 10, Iss 1, Pp 1-11 (2020)
The time-dependent wave packet quantum dynamics studies for the Mg+(3p) + HD → MgH+/MgD+ + D/H diabatic reaction are carried out for the first time on recently developed diabatic YHWCH potential energy surfaces [Phys. Chem. Chem. Phys., 2018, 20, 6
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf1834fe975f8cc6c179a907ae03f560
https://doi.org/10.1038/s41598-020-60033-2
https://doi.org/10.1038/s41598-020-60033-2
Publikováno v:
Chemical Physics Letters. 700:122-129
A new global potential energy surface (PES) of the NaH2+ system is constructed by fitting 27,621 ab initio energy points with the neural network method. The root mean square error of the new PES is only 4.1609 × 10−4 eV. Based on the new PES, dyna
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::949a2034391d44f5c2b80567417c7a6f
https://doi.org/10.1016/j.cplett.2018.04.020
https://doi.org/10.1016/j.cplett.2018.04.020
Publikováno v:
RSC Advances. 8:22823-22834
The Be+(2P) + H2(X1Σg+) → BeH+(X1Σ+) + H(2S) reaction has great significance for studying diabatic processes and ultracold chemistry. The first global diabatic potential energy surfaces (PESs) which are correlated with the lowest two adiabatic st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::798e35482f779dcb10c0d2a5e3acbc0e
https://doi.org/10.1039/c8ra04305a
https://doi.org/10.1039/c8ra04305a
Publikováno v:
Physical Chemistry Chemical Physics. 20:20641-20649
The study of K + H2 collision has a long experimental history, but there have been few theoretical studies due to lack of a global potential energy surface (PES). In this study, a new global PES for the ground state of KH2 system was constructed base
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bdc6de14defac7af9e3ac557f4e8d074
https://doi.org/10.1039/c8cp03310b
https://doi.org/10.1039/c8cp03310b
Publikováno v:
Physical Chemistry Chemical Physics. 20:6638-6647
The global diabatic potential energy surfaces (PESs) of the MgH2+ system, which can be used to study the dynamics of the Mg+(3p2P) + H2(X1Σ) → MgH+(X1Σ+) + H(2S) reaction, are structured for the first time. The diabatic PESs are correlated with t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f3cd792226c31a510b114f5e926d2c47
https://doi.org/10.1039/c7cp08679b
https://doi.org/10.1039/c7cp08679b
Publikováno v:
Physical Chemistry Chemical Physics. 20:1039-1050
A new global potential energy surface (PES) of the O+ + H2 system was constructed with the permutation invariant polynomial neural network method, using about 63 000 ab initio points, which were calculated by employing the multi-reference configurati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b6bd000af70cf789eb64dfc487cd89e
https://doi.org/10.1039/c7cp03676k
https://doi.org/10.1039/c7cp03676k
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-12 (2017)
The non-adiabatic state-to-state dynamics of the Li(2p) + H2 → LiH + H reaction has been studied using the time-dependent wave packet method, based on a set of diabatic potential energy surfaces recently developed by our group. Integral cross secti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b1d6d69618f1d281b29f5b84625d27f
https://doaj.org/article/34ff605c82b54d47a0b30919c0768265
https://doaj.org/article/34ff605c82b54d47a0b30919c0768265