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The Journal of Physical Chemistry. A
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August 3, 2021
A Fragmentation-Based Graph Embedding Framework for QM/ML
Eric M Collins, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
July 18, 2020
Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning
Eric M Collins, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
April 17, 2024
Stepping-Stone CBH: Benchmark and Application of a Multilayered Isodesmic-Based Correction Scheme
Eric M Collins, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
May 3, 2023
Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation
Eric M Collins, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
April 4, 2023
Quantitative Prediction of Vertical Ionization Potentials from DFT via a Graph-Network-Based Delta Machine Learning Model Incorporating Electronic Descriptors
Sarah Maier, Eric M Collins, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
February 2, 2018
Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy
Eric M Collins, Arkajyoti Sengupta, Deyaa I AbuSalim, et al.
Journal of Chemical Theory and Computation
|
June 20, 2023
Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy
Krishnan Raghavachari, Sarah Maier, Eric M Collins, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 7) with videos related to
Sort By:
Page
of 1
The Journal of Physical Chemistry. A
|
August 3, 2021
A Fragmentation-Based Graph Embedding Framework for QM/ML
Eric M Collins, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
July 18, 2020
Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning
Eric M Collins, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
April 17, 2024
Stepping-Stone CBH: Benchmark and Application of a Multilayered Isodesmic-Based Correction Scheme
Eric M Collins, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
May 3, 2023
Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation
Eric M Collins, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
April 4, 2023
Quantitative Prediction of Vertical Ionization Potentials from DFT via a Graph-Network-Based Delta Machine Learning Model Incorporating Electronic Descriptors
Sarah Maier, Eric M Collins, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
February 2, 2018
Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy
Eric M Collins, Arkajyoti Sengupta, Deyaa I AbuSalim, et al.
Journal of Chemical Theory and Computation
|
June 20, 2023
Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy
Krishnan Raghavachari, Sarah Maier, Eric M Collins, et al.
Page
of 1