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The Journal of Chemical Physics
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May 17, 2013
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules
Daoling Peng, Nils Middendorf, Florian Weigend, et al.
The Journal of Chemical Physics
|
September 18, 2007
Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule"
Daoling Peng, Wenjian Liu, Yunlong Xiao, et al.
The Journal of Chemical Physics
|
June 15, 2007
Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches
Yunlong Xiao, Wenjian Liu, Lan Cheng, et al.
RSC Advances
|
May 6, 2022
A nonlinear optical switch induced by an external electric field: inorganic alkaline-earth alkalide
Bo Li, Daoling Peng, Feng Long Gu, et al.
Journal of Chemical Theory and Computation
|
November 20, 2025
Electronic Excitation Energy Calculations with Configuration Interaction Based on Nonorthogonal Localized Molecular Orbitals
Feng Long Gu, Daoling Peng, Liang Peng, et al.
Journal of Chemical Theory and Computation
|
April 13, 2022
Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations
Liang Peng, Daoling Peng, Feng Long Gu, et al.
The Journal of Organic Chemistry
|
November 19, 2013
Theoretical study on the mechanism of stereoselective synthesis of oxazolidinones
Abing Duan, Liang Peng, Daoling Peng, et al.
Journal of Chemical Theory and Computation
|
January 19, 2026
Correction to "Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations"
Liang Peng, Daoling Peng, Feng Long Gu, et al.
Journal of Chemical Theory and Computation
|
January 21, 2026
Correction to "Electronic Excitation Energy Calculations with Configuration Interaction Based on Nonorthogonal Localized Molecular Orbitals"
Feng Long Gu, Daoling Peng, Liang Peng, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 10, 2025
Theoretical prediction of pressure-stabilized all-nitrogen N<sub>12</sub> molecular crystals with π-π stacking
Lei Zhao, Zelin Ma, Daoling Peng, et al.
Page
of 4
Search research articles
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Showing results (11-20 of 38) with videos related to
Sort By:
Page
of 4
The Journal of Chemical Physics
|
May 17, 2013
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules
Daoling Peng, Nils Middendorf, Florian Weigend, et al.
The Journal of Chemical Physics
|
September 18, 2007
Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule"
Daoling Peng, Wenjian Liu, Yunlong Xiao, et al.
The Journal of Chemical Physics
|
June 15, 2007
Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches
Yunlong Xiao, Wenjian Liu, Lan Cheng, et al.
RSC Advances
|
May 6, 2022
A nonlinear optical switch induced by an external electric field: inorganic alkaline-earth alkalide
Bo Li, Daoling Peng, Feng Long Gu, et al.
Journal of Chemical Theory and Computation
|
November 20, 2025
Electronic Excitation Energy Calculations with Configuration Interaction Based on Nonorthogonal Localized Molecular Orbitals
Feng Long Gu, Daoling Peng, Liang Peng, et al.
Journal of Chemical Theory and Computation
|
April 13, 2022
Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations
Liang Peng, Daoling Peng, Feng Long Gu, et al.
The Journal of Organic Chemistry
|
November 19, 2013
Theoretical study on the mechanism of stereoselective synthesis of oxazolidinones
Abing Duan, Liang Peng, Daoling Peng, et al.
Journal of Chemical Theory and Computation
|
January 19, 2026
Correction to "Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations"
Liang Peng, Daoling Peng, Feng Long Gu, et al.
Journal of Chemical Theory and Computation
|
January 21, 2026
Correction to "Electronic Excitation Energy Calculations with Configuration Interaction Based on Nonorthogonal Localized Molecular Orbitals"
Feng Long Gu, Daoling Peng, Liang Peng, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 10, 2025
Theoretical prediction of pressure-stabilized all-nitrogen N<sub>12</sub> molecular crystals with π-π stacking
Lei Zhao, Zelin Ma, Daoling Peng, et al.
Page
of 4