Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce–Lu)-Reference-Cited by-同舟云学术

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Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce–Lu)

Published:2022-12-13 Issue:1 Volume:19 Page:82-96
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lu Jun-Bo¹^ORCID,Jiang Xue-Lian¹,Hu Han-Shi²^ORCID,Li Jun¹²^ORCID

Affiliation:

1. Department of Chemistry and Guangdong Provincial Key Laboratory of Catalytic Chemistry, Southern University of Science and Technology, Shenzhen 518055, China

2. Department of Chemistry and Engineering Research Center of Advanced Rare-Earth Materials of Ministry of Education, Tsinghua University, Beijing 100084, China

Funder

Guangdong Provincial Key Laboratory Of Catalysis

Ministry of Science and Technology of the People's Republic of China

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00922

Reference126 articles.

1. Catalytic Properties of Ceria and CeO2-Containing Materials

2. Fundamentals and Catalytic Applications of CeO2-Based Materials

3. Lanthanide Photocatalysis

4. Lanthanide-Based Luminescent Hybrid Materials

5. Lanthanide luminescence for functional materials and bio-sciences

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1. A new generation of effective core potentials: Selected lanthanides and heavy elements;The Journal of Chemical Physics;2024-02-23

2. Relativistic Pseudopotentials;Comprehensive Computational Chemistry;2024

3. A Study on Corrosion Mechanism of Defective Fluorite-Type Re2hf2o7 (Re=Dy, Yb) Material to Cmas Attack at 1300 °C: Experiments and Ab Initio Molecular Dynamics Simulations;2024

4. Role of La 5p in Bulk and Quantum-Confined Solids Probed by the La 5p⁵4f¹ ³D₁ Excitonic Final State of Resonant Inelastic X-ray Scattering;The Journal of Physical Chemistry C;2023-06-01

5. Ultrafiltration separation of Am(VI)-polyoxometalate from lanthanides;Nature;2023-04-19

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