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Physical Chemistry Chemical Physics : PCCP
|
January 5, 2018
Steric charge
Shubin Liu, Lianghong Liu, Donghai Yu, et al.
ACS Omega
|
August 29, 2019
Toward Understanding the Isomeric Stability of Fullerenes with Density Functional Theory and the Information-Theoretic Approach
Dongbo Zhao, Siyuan Liu, Chunying Rong, et al.
The Journal of Chemical Physics
|
June 3, 2019
Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals
Siyuan Liu, Dongbo Zhao, Chunying Rong, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 5, 2023
Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study
Meng Li, Xinjie Wan, Xin He, et al.
The Journal of Physical Chemistry. A
|
December 21, 2007
Structure, spectroscopy, and reactivity properties of porphyrin pincers: a conceptual density functional theory and time-dependent density functional theory study
Ying Huang, Aiguo Zhong, Chunying Rong, et al.
The Journal of Physical Chemistry. A
|
April 23, 2021
Quantifications and Applications of Relative Fisher Information in Density Functional Theory
Bin Wang, Dongbo Zhao, Tian Lu, et al.
Journal of Computational Chemistry
|
October 28, 2017
Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory
Xiaofang Cao, Chunying Rong, Aiguo Zhong, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 10, 2023
Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields
Meng Li, Xinjie Wan, Chunying Rong, et al.
Journal of Molecular Modeling
|
September 17, 2024
Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory
Jia Fu, Meng Li, Chunying Rong, et al.
Entropy (Basel, Switzerland)
|
February 27, 2026
Information-Theoretic and Conceptual Density Functional Theory Insights on Frustration in Molecular Clusters
Xinyue Zhao, Ziqing Yan, Lei Zeng, et al.
Page
of 6
Search research articles
Search
Showing results (11-20 of 53) with videos related to
Sort By:
Page
of 6
Physical Chemistry Chemical Physics : PCCP
|
January 5, 2018
Steric charge
Shubin Liu, Lianghong Liu, Donghai Yu, et al.
ACS Omega
|
August 29, 2019
Toward Understanding the Isomeric Stability of Fullerenes with Density Functional Theory and the Information-Theoretic Approach
Dongbo Zhao, Siyuan Liu, Chunying Rong, et al.
The Journal of Chemical Physics
|
June 3, 2019
Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals
Siyuan Liu, Dongbo Zhao, Chunying Rong, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 5, 2023
Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study
Meng Li, Xinjie Wan, Xin He, et al.
The Journal of Physical Chemistry. A
|
December 21, 2007
Structure, spectroscopy, and reactivity properties of porphyrin pincers: a conceptual density functional theory and time-dependent density functional theory study
Ying Huang, Aiguo Zhong, Chunying Rong, et al.
The Journal of Physical Chemistry. A
|
April 23, 2021
Quantifications and Applications of Relative Fisher Information in Density Functional Theory
Bin Wang, Dongbo Zhao, Tian Lu, et al.
Journal of Computational Chemistry
|
October 28, 2017
Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory
Xiaofang Cao, Chunying Rong, Aiguo Zhong, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 10, 2023
Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields
Meng Li, Xinjie Wan, Chunying Rong, et al.
Journal of Molecular Modeling
|
September 17, 2024
Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory
Jia Fu, Meng Li, Chunying Rong, et al.
Entropy (Basel, Switzerland)
|
February 27, 2026
Information-Theoretic and Conceptual Density Functional Theory Insights on Frustration in Molecular Clusters
Xinyue Zhao, Ziqing Yan, Lei Zeng, et al.
Page
of 6