Search research articles
Contact Us
Filters
Showing results (1-10 of 18) with videos related to
Page
of 2
Sort By:
Journal of Chemical Theory and Computation
|
August 15, 2019
Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals
Jie J Bao, Donald G Truhlar
Journal of Chemical Theory and Computation
|
November 3, 2020
Compressed-State Multistate Pair-Density Functional Theory
Jie J Bao, Chen Zhou, Donald G Truhlar
The Journal of Physical Chemistry Letters
|
February 5, 2019
Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory
Jie J Bao, Laura Gagliardi, Donald G Truhlar
Physical Chemistry Chemical Physics : PCCP
|
November 4, 2017
Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN
Jie J Bao, Laura Gagliardi, Donald G Truhlar
Annual Review of Physical Chemistry
|
April 21, 2021
Multiconfiguration Pair-Density Functional Theory
Prachi Sharma, Jie J Bao, Donald G Truhlar, et al.
Journal of Chemical Theory and Computation
|
February 28, 2018
Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT
Jie J Bao, Sijia S Dong, Laura Gagliardi, et al.
The Journal of Physical Chemistry. A
|
November 16, 2022
Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder Reaction
Erica C Mitchell, Thais R Scott, Jie J Bao, et al.
Journal of Chemical Theory and Computation
|
March 23, 2022
Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory
Dihua Wu, Chen Zhou, Jie J Bao, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
January 10, 2025
A hybrid meta on-top functional for multiconfiguration pair-density functional theory
Jie J Bao, Dayou Zhang, Shaoting Zhang, et al.
The Journal of Physical Chemistry. A
|
June 6, 2018
Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P<sub>4</sub> to Two P<sub>2</sub>
Meagan S Oakley, Jie J Bao, Mariusz Klobukowski, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 18) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
August 15, 2019
Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals
Jie J Bao, Donald G Truhlar
Journal of Chemical Theory and Computation
|
November 3, 2020
Compressed-State Multistate Pair-Density Functional Theory
Jie J Bao, Chen Zhou, Donald G Truhlar
The Journal of Physical Chemistry Letters
|
February 5, 2019
Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory
Jie J Bao, Laura Gagliardi, Donald G Truhlar
Physical Chemistry Chemical Physics : PCCP
|
November 4, 2017
Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN
Jie J Bao, Laura Gagliardi, Donald G Truhlar
Annual Review of Physical Chemistry
|
April 21, 2021
Multiconfiguration Pair-Density Functional Theory
Prachi Sharma, Jie J Bao, Donald G Truhlar, et al.
Journal of Chemical Theory and Computation
|
February 28, 2018
Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT
Jie J Bao, Sijia S Dong, Laura Gagliardi, et al.
The Journal of Physical Chemistry. A
|
November 16, 2022
Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder Reaction
Erica C Mitchell, Thais R Scott, Jie J Bao, et al.
Journal of Chemical Theory and Computation
|
March 23, 2022
Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory
Dihua Wu, Chen Zhou, Jie J Bao, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
January 10, 2025
A hybrid meta on-top functional for multiconfiguration pair-density functional theory
Jie J Bao, Dayou Zhang, Shaoting Zhang, et al.
The Journal of Physical Chemistry. A
|
June 6, 2018
Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P<sub>4</sub> to Two P<sub>2</sub>
Meagan S Oakley, Jie J Bao, Mariusz Klobukowski, et al.
Page
of 2