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Journal of the American Chemical Society
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February 16, 2026
Automerization of Cyclobutadiene: Multiconfiguration Pair-Density Functional Theory Gives High Accuracy Where Unrestricted Kohn-Sham Density Functional Theory Does Not
Aiswarya M Parameswaran, Donald G Truhlar
The Journal of Physical Chemistry. A
|
June 16, 2025
Vertical Excitation Energies of Organic Molecules Calculated by the MC23 Hybrid Meta On-Top Functional as Compared to Other Multireference Methods
Aiswarya M Parameswaran, Dayou Zhang, Donald G Truhlar
The Journal of Physical Chemistry. A
|
December 3, 2024
Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets
Aiswarya M Parameswaran, Antonio Fernández-Ramos, Donald G Truhlar
Journal of Chemical Theory and Computation
|
August 6, 2024
Fitting of Coupled Potential Energy Surfaces via Discovery of Companion Matrices by Machine Intelligence
Yinan Shu, Zoltan Varga, Aiswarya M Parameswaran, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 7, 2022
Unfurling Anion-π Interactions Involving Graphynes
Aiswarya M Parameswaran, Anto James, Adil Aboobacker, et al.
Journal of Chemical Theory and Computation
|
March 21, 2025
Learning Multiple Potential Energy Surfaces by Automated Discovery of a Compatible Representation
Yinan Shu, Zoltan Varga, Dayou Zhang, et al.
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Search research articles
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Showing results (1-10 of 6) with videos related to
Sort By:
Page
of 1
Journal of the American Chemical Society
|
February 16, 2026
Automerization of Cyclobutadiene: Multiconfiguration Pair-Density Functional Theory Gives High Accuracy Where Unrestricted Kohn-Sham Density Functional Theory Does Not
Aiswarya M Parameswaran, Donald G Truhlar
The Journal of Physical Chemistry. A
|
June 16, 2025
Vertical Excitation Energies of Organic Molecules Calculated by the MC23 Hybrid Meta On-Top Functional as Compared to Other Multireference Methods
Aiswarya M Parameswaran, Dayou Zhang, Donald G Truhlar
The Journal of Physical Chemistry. A
|
December 3, 2024
Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets
Aiswarya M Parameswaran, Antonio Fernández-Ramos, Donald G Truhlar
Journal of Chemical Theory and Computation
|
August 6, 2024
Fitting of Coupled Potential Energy Surfaces via Discovery of Companion Matrices by Machine Intelligence
Yinan Shu, Zoltan Varga, Aiswarya M Parameswaran, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 7, 2022
Unfurling Anion-π Interactions Involving Graphynes
Aiswarya M Parameswaran, Anto James, Adil Aboobacker, et al.
Journal of Chemical Theory and Computation
|
March 21, 2025
Learning Multiple Potential Energy Surfaces by Automated Discovery of a Compatible Representation
Yinan Shu, Zoltan Varga, Dayou Zhang, et al.
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of 1