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Journal of Chemical Theory and Computation
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January 14, 2026
Performance of Different Spin-Orbit Operators for the Splitting of 4f-Multiplets in Trivalent Lanthanides
Jun-Bo Lu, Jun Li
Journal of Chemical Theory and Computation
|
December 18, 2024
Norm-Conserving 5f-in-Core Pseudopotentials and Gaussian Basis Sets Optimized for Tri- and Tetra-Valent Actinides (An = Pa-Lr)
Jun-Bo Lu, Yang-Yang Zhang, Jian-Biao Liu, et al.
Journal of Chemical Theory and Computation
|
December 13, 2022
Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce-Lu)
Jun-Bo Lu, Xue-Lian Jiang, Han-Shi Hu, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 12, 2024
Structures of Th<sup>4+</sup> aqueous solutions: insights from AIMD and metadynamics simulations
Yang He, Jun-Bo Lu, Yang-Yang Zhang, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 5, 2016
Experimental and theoretical identification of the Fe(vii) oxidation state in FeO<sub>4</sub><sup></sup>
Jun-Bo Lu, Jiwen Jian, Wei Huang, et al.
Journal of Computational Chemistry
|
October 24, 2018
Polarizable force field parameterization and theoretical simulations of ThCl<sub>4</sub> -LiCl molten salts
Jian-Biao Liu, Xin Chen, Jun-Bo Lu, et al.
Inorganic Chemistry
|
April 25, 2018
Relativity-Induced Bonding Pattern Change in Coinage Metal Dimers M<sub>2</sub> (M = Cu, Ag, Au, Rg)
Wan-Lu Li, Jun-Bo Lu, Zhen-Ling Wang, et al.
The Journal of Chemical Physics
|
October 7, 2024
Improved Gaussian basis sets for norm-conserving 4f-in-core pseudopotentials of trivalent lanthanides (Ln = Ce-Lu)
Jun-Bo Lu, Yang-Yang Zhang, Xue-Lian Jiang, et al.
Journal of Chemical Theory and Computation
|
June 17, 2020
Correction to Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
Jun-Bo Lu, David C Cantu, Manh-Thuong Nguyen, et al.
Journal of Chemical Theory and Computation
|
March 4, 2016
How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO4 Species
Wei Huang, Deng-Hui Xing, Jun-Bo Lu, et al.
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Search research articles
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Showing results (1-10 of 31) with videos related to
Sort By:
Page
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Journal of Chemical Theory and Computation
|
January 14, 2026
Performance of Different Spin-Orbit Operators for the Splitting of 4f-Multiplets in Trivalent Lanthanides
Jun-Bo Lu, Jun Li
Journal of Chemical Theory and Computation
|
December 18, 2024
Norm-Conserving 5f-in-Core Pseudopotentials and Gaussian Basis Sets Optimized for Tri- and Tetra-Valent Actinides (An = Pa-Lr)
Jun-Bo Lu, Yang-Yang Zhang, Jian-Biao Liu, et al.
Journal of Chemical Theory and Computation
|
December 13, 2022
Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce-Lu)
Jun-Bo Lu, Xue-Lian Jiang, Han-Shi Hu, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 12, 2024
Structures of Th<sup>4+</sup> aqueous solutions: insights from AIMD and metadynamics simulations
Yang He, Jun-Bo Lu, Yang-Yang Zhang, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 5, 2016
Experimental and theoretical identification of the Fe(vii) oxidation state in FeO<sub>4</sub><sup></sup>
Jun-Bo Lu, Jiwen Jian, Wei Huang, et al.
Journal of Computational Chemistry
|
October 24, 2018
Polarizable force field parameterization and theoretical simulations of ThCl<sub>4</sub> -LiCl molten salts
Jian-Biao Liu, Xin Chen, Jun-Bo Lu, et al.
Inorganic Chemistry
|
April 25, 2018
Relativity-Induced Bonding Pattern Change in Coinage Metal Dimers M<sub>2</sub> (M = Cu, Ag, Au, Rg)
Wan-Lu Li, Jun-Bo Lu, Zhen-Ling Wang, et al.
The Journal of Chemical Physics
|
October 7, 2024
Improved Gaussian basis sets for norm-conserving 4f-in-core pseudopotentials of trivalent lanthanides (Ln = Ce-Lu)
Jun-Bo Lu, Yang-Yang Zhang, Xue-Lian Jiang, et al.
Journal of Chemical Theory and Computation
|
June 17, 2020
Correction to Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
Jun-Bo Lu, David C Cantu, Manh-Thuong Nguyen, et al.
Journal of Chemical Theory and Computation
|
March 4, 2016
How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO4 Species
Wei Huang, Deng-Hui Xing, Jun-Bo Lu, et al.
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