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Journal of Chemical Theory and Computation
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June 26, 2020
Efficient and Accurate Approach To Estimate Hybrid Functional and Large Basis-Set Contributions to Condensed-Phase Systems and Molecule-Surface Interactions
Timothy C Ricard, Srinivasan S Iyengar
Journal of Chemical Theory and Computation
|
October 19, 2018
Efficiently Capturing Weak Interactions in ab Initio Molecular Dynamics with on-the-Fly Basis Set Extrapolation
Timothy C Ricard, Srinivasan S Iyengar
Journal of Chemical Theory and Computation
|
May 18, 2018
Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree-Fock Accuracy
Timothy C Ricard, Cody Haycraft, Srinivasan S Iyengar
The Journal of Physical Chemistry. A
|
January 5, 2024
Reformulation of All ONIOM-Type Molecular Fragmentation Approaches and Many-Body Theories Using Graph-Theory-Based Projection Operators: Applications to Dynamics, Molecular Potential Surfaces, Machine Learning, and Quantum Computing
Srinivasan S Iyengar, Timothy C Ricard, Xiao Zhu
Journal of Chemical Theory and Computation
|
November 29, 2023
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning
Timothy C Ricard, Xiao Zhu, Srinivasan S Iyengar
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 17, 2026
Adsorption of Isolated and Hydrated Linear Per- and Polyfluoroalkyl Substances on Clay Surfaces: A Periodic Density Functional Theory Study
Timothy C Ricard, Glen R Jenness, Manoj K Shukla
The Journal of Physical Chemistry. A
|
October 31, 2023
Graph-|<i>Q</i>⟩⟨<i>C</i>|: A Quantum Algorithm with Reduced Quantum Circuit Depth for Electronic Structure
Srinivasan S Iyengar, Juncheng Harry Zhang, Debadrita Saha, et al.
Journal of Chemical Theory and Computation
|
April 23, 2021
Weighted-Graph-Theoretic Methods for Many-Body Corrections within ONIOM: Smooth AIMD and the Role of High-Order Many-Body Terms
Juncheng Harry Zhang, Timothy C Ricard, Cody Haycraft, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
October 18, 2025
Competitive Adsorption of Exhaust Gases in the Covalent Organic Framework DAAQ-TFP from Molecular Modeling
Timothy C Schutt, Timothy C Ricard, Caitlin G Bresnahan, et al.
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Search research articles
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Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
June 26, 2020
Efficient and Accurate Approach To Estimate Hybrid Functional and Large Basis-Set Contributions to Condensed-Phase Systems and Molecule-Surface Interactions
Timothy C Ricard, Srinivasan S Iyengar
Journal of Chemical Theory and Computation
|
October 19, 2018
Efficiently Capturing Weak Interactions in ab Initio Molecular Dynamics with on-the-Fly Basis Set Extrapolation
Timothy C Ricard, Srinivasan S Iyengar
Journal of Chemical Theory and Computation
|
May 18, 2018
Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree-Fock Accuracy
Timothy C Ricard, Cody Haycraft, Srinivasan S Iyengar
The Journal of Physical Chemistry. A
|
January 5, 2024
Reformulation of All ONIOM-Type Molecular Fragmentation Approaches and Many-Body Theories Using Graph-Theory-Based Projection Operators: Applications to Dynamics, Molecular Potential Surfaces, Machine Learning, and Quantum Computing
Srinivasan S Iyengar, Timothy C Ricard, Xiao Zhu
Journal of Chemical Theory and Computation
|
November 29, 2023
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning
Timothy C Ricard, Xiao Zhu, Srinivasan S Iyengar
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 17, 2026
Adsorption of Isolated and Hydrated Linear Per- and Polyfluoroalkyl Substances on Clay Surfaces: A Periodic Density Functional Theory Study
Timothy C Ricard, Glen R Jenness, Manoj K Shukla
The Journal of Physical Chemistry. A
|
October 31, 2023
Graph-|<i>Q</i>⟩⟨<i>C</i>|: A Quantum Algorithm with Reduced Quantum Circuit Depth for Electronic Structure
Srinivasan S Iyengar, Juncheng Harry Zhang, Debadrita Saha, et al.
Journal of Chemical Theory and Computation
|
April 23, 2021
Weighted-Graph-Theoretic Methods for Many-Body Corrections within ONIOM: Smooth AIMD and the Role of High-Order Many-Body Terms
Juncheng Harry Zhang, Timothy C Ricard, Cody Haycraft, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
October 18, 2025
Competitive Adsorption of Exhaust Gases in the Covalent Organic Framework DAAQ-TFP from Molecular Modeling
Timothy C Schutt, Timothy C Ricard, Caitlin G Bresnahan, et al.
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