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Journal of Chemical Theory and Computation
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December 22, 2022
DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks
Yeongsu Cho, Aditya Nandy, Chenru Duan, et al.
The Journal of Physical Chemistry Letters
|
July 22, 2020
Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost
Chenru Duan, Fang Liu, Aditya Nandy, et al.
ACS Applied Materials & Interfaces
|
October 4, 2024
MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules
Changhwan Oh, Aditya Nandy, Shuwen Yue, et al.
Chemical Science
|
February 16, 2023
Low-cost machine learning prediction of excited state properties of iridium-centered phosphors
Gianmarco G Terrones, Chenru Duan, Aditya Nandy, et al.
Annual Review of Biophysics
|
July 16, 2024
Fitness Landscapes and Evolution of Catalytic RNA
Ranajay Saha, Alberto Vázquez-Salazar, Aditya Nandy, et al.
The Journal of Physical Chemistry. B
|
January 30, 2018
Measurement and Characterization of Hydrogen-Deuterium Exchange Chemistry Using Relaxation Dispersion NMR Spectroscopy
Gennady Khirich, Michael J Holliday, Jasper C Lin, et al.
The Journal of Physical Chemistry Letters
|
October 1, 2021
Deciphering Cryptic Behavior in Bimetallic Transition-Metal Complexes with Machine Learning
Michael G Taylor, Aditya Nandy, Connie C Lu, et al.
Chemical Science
|
June 3, 2022
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost
Chenru Duan, Daniel B K Chu, Aditya Nandy, et al.
Nature Computational Science
|
January 4, 2024
A transferable recommender approach for selecting the best density functional approximations in chemical discovery
Chenru Duan, Aditya Nandy, Ralf Meyer, et al.
Chemical Science
|
October 8, 2019
A quantitative uncertainty metric controls error in neural network-driven chemical discovery
Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, et al.
Page
of 5
Search research articles
Search
Showing results (11-20 of 42) with videos related to
Sort By:
Page
of 5
Journal of Chemical Theory and Computation
|
December 22, 2022
DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks
Yeongsu Cho, Aditya Nandy, Chenru Duan, et al.
The Journal of Physical Chemistry Letters
|
July 22, 2020
Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost
Chenru Duan, Fang Liu, Aditya Nandy, et al.
ACS Applied Materials & Interfaces
|
October 4, 2024
MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules
Changhwan Oh, Aditya Nandy, Shuwen Yue, et al.
Chemical Science
|
February 16, 2023
Low-cost machine learning prediction of excited state properties of iridium-centered phosphors
Gianmarco G Terrones, Chenru Duan, Aditya Nandy, et al.
Annual Review of Biophysics
|
July 16, 2024
Fitness Landscapes and Evolution of Catalytic RNA
Ranajay Saha, Alberto Vázquez-Salazar, Aditya Nandy, et al.
The Journal of Physical Chemistry. B
|
January 30, 2018
Measurement and Characterization of Hydrogen-Deuterium Exchange Chemistry Using Relaxation Dispersion NMR Spectroscopy
Gennady Khirich, Michael J Holliday, Jasper C Lin, et al.
The Journal of Physical Chemistry Letters
|
October 1, 2021
Deciphering Cryptic Behavior in Bimetallic Transition-Metal Complexes with Machine Learning
Michael G Taylor, Aditya Nandy, Connie C Lu, et al.
Chemical Science
|
June 3, 2022
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost
Chenru Duan, Daniel B K Chu, Aditya Nandy, et al.
Nature Computational Science
|
January 4, 2024
A transferable recommender approach for selecting the best density functional approximations in chemical discovery
Chenru Duan, Aditya Nandy, Ralf Meyer, et al.
Chemical Science
|
October 8, 2019
A quantitative uncertainty metric controls error in neural network-driven chemical discovery
Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, et al.
Page
of 5