Zobrazeno 1 - 10
of 48
pro vyhledávání: '"Jun-Bo Lu"'
Publikováno v:
Journal of Computational Chemistry. 44:190-198
Autor:
Zhipeng Wang, Jun-Bo Lu, Xue Dong, Qiang Yan, Xiaogui Feng, Han-Shi Hu, Shuao Wang, Jing Chen, Jun Li, Chao Xu
Publikováno v:
Journal of the American Chemical Society. 144:6383-6389
Lanthanide/actinide separation is a worldwide challenge for atomic energy and nuclear waste treatment. Separation of americium (Am), a critical actinide element in the nuclear fuel cycle, from lanthanides (Ln) is highly desirable for minimizing the l
Publikováno v:
Journal of chemical theory and computation.
We present here a set of scalar-relativistic norm-conserving 4f-in-core pseudopotentials, together with complementary valence-shell Gaussian basis sets, for the lanthanide (Ln) series (Ce-Lu). The Goedecker, Teter, and Hutter (GTH) formalism is adopt
We present here a set of norm-conserving 4f-in-core pseudopotentials, together with complementary valence-shell Gaussian basis sets, for the lanthanide (Ln) series (Ce - Lu). The Goedecker, Teter and Hutter (GTH) formalism is adopted with the general
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f508ccc4869b4bd74303bded41eecff
https://doi.org/10.26434/chemrxiv-2022-zv7cx
https://doi.org/10.26434/chemrxiv-2022-zv7cx
Autor:
Changsu Cao, W. H. Eugen Schwarz, Hubert Schmidbaur, Xue-Lian Jiang, Jun Li, Cong-Qiao Xu, Jun-Bo Lu
Publikováno v:
Inorganic Chemistry. 60:9504-9515
The 24 trioxide halide molecules MO3X of the manganese group (M = Mn-Bh; X = F-Ts), which are iso-valence-electronic with the famous MnO4- ion, have been quantum-chemically investigated by quasi-relativistic density-functional and ab initio correlate
Publikováno v:
Chemical science. 13(29)
Versatile graphene-like two-dimensional materials with s-, p- and d-block elements have aroused significant interest because of their extensive applications while there is a lack of such materials with f-block elements. Herein we report a unique one
Publikováno v:
Journal of computational chemistryREFERENCES.
Actinoid tetroxide molecules AnO
Autor:
Xue-Lian, Jiang, Cong-Qiao, Xu, Jun-Bo, Lu, Chang-Su, Cao, Hubert, Schmidbaur, W H Eugen, Schwarz, Jun, Li
Publikováno v:
Inorganic chemistry. 60(13)
The 24 trioxide halide molecules MO
Autor:
Roger Rousseau, Jun Bo Lu, David C. Cantu, Jun Li, Manh-Thuong Nguyen, Vassiliki Alexandra Glezakou
Publikováno v:
Journal of Chemical Theory and Computation. 15:5987-5997
A complete set of pseudopotentials and accompanying basis sets for all lanthanide elements are presented based on the relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotential protocol of Goedecker, Teter, and Hutter (GTH) wi
The df–d Dative Bonding in a Uranium–Cobalt Heterobimetallic Complex for Efficient Nitrogen Fixation
Publikováno v:
Inorganic Chemistry. 58:7433-7439
Single transition-metal site catalysts with s-, p-, or d-block atom anchor for nitrogen fixation have been extensively studied, and yet the studies of the f-block atom anchor are rarely reported. Thus, we investigate the feasibility of using a newly