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Proceedings of the National Academy of Sciences of the United States of America
|
November 21, 2025
Cartesian equivariant representations for learning and understanding molecular orbitals
Daniel S King, Daniel Grzenda, Ray Zhu, et al.
Journal of Chemical Theory and Computation
|
December 10, 2025
A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials
Dongjin Kim, Xiaoyu Wang, Santiago Vargas, et al.
Inorganic Chemistry
|
August 30, 2021
Incorporation of [Cp*Rh] and [Cp*Ir] Species into Heterobimetallic Complexes via Protonolysis Reactivity and Dioximato Chelation
Amit Kumar, Chelsea G Comadoll, Daniel S King, et al.
Chemical Reviews
|
April 3, 2026
Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems
Jacob J Wardzala, Matthew R Hennefarth, Valay Agarawal, et al.
Journal of the American Chemical Society
|
January 29, 2024
Divergent Bimetallic Mechanisms in Copper(II)-Mediated C-C, N-N, and O-O Oxidative Coupling Reactions
Daniel S King, Fei Wang, James B Gerken, et al.
Chemical Science
|
July 22, 2022
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory
Chen Zhou, Matthew R Hermes, Dihua Wu, et al.
ACS Central Science
|
February 27, 2023
High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic-Framework-Supported Catalyst Design
Katherine E McCullough, Daniel S King, Saumil P Chheda, et al.
Journal of Chemical Theory and Computation
|
May 22, 2023
The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, et al.
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Search research articles
Search
Showing results (11-20 of 18) with videos related to
Sort By:
Page
of 2
You have reached the last page of results.
This site can display upto 18 results.
Proceedings of the National Academy of Sciences of the United States of America
|
November 21, 2025
Cartesian equivariant representations for learning and understanding molecular orbitals
Daniel S King, Daniel Grzenda, Ray Zhu, et al.
Journal of Chemical Theory and Computation
|
December 10, 2025
A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials
Dongjin Kim, Xiaoyu Wang, Santiago Vargas, et al.
Inorganic Chemistry
|
August 30, 2021
Incorporation of [Cp*Rh] and [Cp*Ir] Species into Heterobimetallic Complexes via Protonolysis Reactivity and Dioximato Chelation
Amit Kumar, Chelsea G Comadoll, Daniel S King, et al.
Chemical Reviews
|
April 3, 2026
Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems
Jacob J Wardzala, Matthew R Hennefarth, Valay Agarawal, et al.
Journal of the American Chemical Society
|
January 29, 2024
Divergent Bimetallic Mechanisms in Copper(II)-Mediated C-C, N-N, and O-O Oxidative Coupling Reactions
Daniel S King, Fei Wang, James B Gerken, et al.
Chemical Science
|
July 22, 2022
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory
Chen Zhou, Matthew R Hermes, Dihua Wu, et al.
ACS Central Science
|
February 27, 2023
High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic-Framework-Supported Catalyst Design
Katherine E McCullough, Daniel S King, Saumil P Chheda, et al.
Journal of Chemical Theory and Computation
|
May 22, 2023
The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, et al.
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of 2