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Journal of Chemical Theory and Computation
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October 4, 2019
Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
Jun-Bo Lu, David C Cantu, Manh-Thuong Nguyen, et al.
The Journal of Physical Chemistry. A
|
April 13, 2018
Efficient Nitrogen Fixation via a Redox-Flexible Single-Iron Site with Reverse-Dative Iron → Boron σ Bonding
Jun-Bo Lu, Xue-Lu Ma, Jia-Qi Wang, et al.
The Journal of Physical Chemistry. A
|
February 22, 2018
Electronic Structure and Bonding Situation in M<sub>2</sub>O<sub>2</sub> (M = Be, Mg, Ca) Rhombic Clusters
Wan-Lu Li, Jun-Bo Lu, Lili Zhao, et al.
Chemical Science
|
August 17, 2022
Theoretical prediction of a graphene-like 2D uranyl material with p-orbital antiferromagnetism
Xiao-Kun Zhao, Chang-Su Cao, Jin-Cheng Liu, et al.
Journal of Computational Chemistry
|
April 14, 2022
On the highest oxidation states of the actinoids in AnO<sub>4</sub> molecules (An = Ac - Cm): A DMRG-CASSCF study
Jun-Bo Lu, Xue-Lian Jiang, Jia-Qi Wang, et al.
Chemical Science
|
June 26, 2018
A supramolecular radical cation: folding-enhanced electrostatic effect for promoting radical-mediated oxidation
Bohan Tang, Wan-Lu Li, Yang Jiao, et al.
Dalton Transactions (Cambridge, England : 2003)
|
September 2, 2024
Is pentavalent Pr(V) feasible in solid CsPrF<sub>6</sub>?
Lian-Wei Ye, Zi-He Zhang, Yang He, et al.
Chemical Communications (Cambridge, England)
|
April 26, 2019
Triple bonds between iron and heavier group-14 elements in the AFe(CO)<sub>3</sub><sup>-</sup> complexes (A = Ge, Sn, and Pb)
Jia-Qi Wang, Chaoxian Chi, Jun-Bo Lu, et al.
The Journal of Physical Chemistry Letters
|
June 9, 2026
Scalable and Physics-Informed Multireference Implementation with Spin-Orbit Couplings via Modern HPC Clusters
Runfeng Jin, Chen Li, Xinyu Sun, et al.
Angewandte Chemie (International Ed. in English)
|
April 22, 2016
Pentavalent Lanthanide Compounds: Formation and Characterization of Praseodymium(V) Oxides
Qingnan Zhang, Shu-Xian Hu, Hui Qu, et al.
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Search research articles
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Showing results (11-20 of 31) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
October 4, 2019
Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
Jun-Bo Lu, David C Cantu, Manh-Thuong Nguyen, et al.
The Journal of Physical Chemistry. A
|
April 13, 2018
Efficient Nitrogen Fixation via a Redox-Flexible Single-Iron Site with Reverse-Dative Iron → Boron σ Bonding
Jun-Bo Lu, Xue-Lu Ma, Jia-Qi Wang, et al.
The Journal of Physical Chemistry. A
|
February 22, 2018
Electronic Structure and Bonding Situation in M<sub>2</sub>O<sub>2</sub> (M = Be, Mg, Ca) Rhombic Clusters
Wan-Lu Li, Jun-Bo Lu, Lili Zhao, et al.
Chemical Science
|
August 17, 2022
Theoretical prediction of a graphene-like 2D uranyl material with p-orbital antiferromagnetism
Xiao-Kun Zhao, Chang-Su Cao, Jin-Cheng Liu, et al.
Journal of Computational Chemistry
|
April 14, 2022
On the highest oxidation states of the actinoids in AnO<sub>4</sub> molecules (An = Ac - Cm): A DMRG-CASSCF study
Jun-Bo Lu, Xue-Lian Jiang, Jia-Qi Wang, et al.
Chemical Science
|
June 26, 2018
A supramolecular radical cation: folding-enhanced electrostatic effect for promoting radical-mediated oxidation
Bohan Tang, Wan-Lu Li, Yang Jiao, et al.
Dalton Transactions (Cambridge, England : 2003)
|
September 2, 2024
Is pentavalent Pr(V) feasible in solid CsPrF<sub>6</sub>?
Lian-Wei Ye, Zi-He Zhang, Yang He, et al.
Chemical Communications (Cambridge, England)
|
April 26, 2019
Triple bonds between iron and heavier group-14 elements in the AFe(CO)<sub>3</sub><sup>-</sup> complexes (A = Ge, Sn, and Pb)
Jia-Qi Wang, Chaoxian Chi, Jun-Bo Lu, et al.
The Journal of Physical Chemistry Letters
|
June 9, 2026
Scalable and Physics-Informed Multireference Implementation with Spin-Orbit Couplings via Modern HPC Clusters
Runfeng Jin, Chen Li, Xinyu Sun, et al.
Angewandte Chemie (International Ed. in English)
|
April 22, 2016
Pentavalent Lanthanide Compounds: Formation and Characterization of Praseodymium(V) Oxides
Qingnan Zhang, Shu-Xian Hu, Hui Qu, et al.
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of 4