Search research articles
Contact Us
Filters
Showing results (201-210 of 649) with videos related to
Page
of 65
Sort By:
Journal of Chemical Theory and Computation
|
November 3, 2023
Earth Mover's Distance as a Metric to Evaluate the Extent of Charge Transfer in Excitations Using Discretized Real-Space Densities
Zhe Wang, Jiashu Liang, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
May 28, 2016
Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations
Susi Lehtola, Martin Head-Gordon, Hannes Jónsson
Journal of Chemical Theory and Computation
|
January 21, 2025
Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller-Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms
Zhenling Wang, Kevin Ikeda, Hengyuan Shen, et al.
Journal of Chemical Theory and Computation
|
February 8, 2024
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning
Jie Li, Jiashu Liang, Zhe Wang, et al.
The Journal of Physical Chemistry. A
|
February 8, 2023
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions
Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, et al.
The Journal of Physical Chemistry. A
|
October 18, 2019
Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO<sub>2</sub><sup>-</sup>· and Pyridine and Imidazole
Matthias Loipersberger, Joonho Lee, Yuezhi Mao, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
November 19, 2016
High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols
Ehud Tsivion, Srimukh Prasad Veccham, Martin Head-Gordon
The Journal of Chemical Physics
|
March 18, 2014
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex
Jonathon Witte, Jeffrey B Neaton, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
March 5, 2019
Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration
Alex Albaugh, Mark E Tuckerman, Teresa Head-Gordon
Journal of Chemical Theory and Computation
|
September 17, 2024
Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water
Joseph P Heindel, Selim Sami, Teresa Head-Gordon
Page
of 65
Search research articles
Search
Showing results (201-210 of 649) with videos related to
Sort By:
Page
of 65
Journal of Chemical Theory and Computation
|
November 3, 2023
Earth Mover's Distance as a Metric to Evaluate the Extent of Charge Transfer in Excitations Using Discretized Real-Space Densities
Zhe Wang, Jiashu Liang, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
May 28, 2016
Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations
Susi Lehtola, Martin Head-Gordon, Hannes Jónsson
Journal of Chemical Theory and Computation
|
January 21, 2025
Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller-Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms
Zhenling Wang, Kevin Ikeda, Hengyuan Shen, et al.
Journal of Chemical Theory and Computation
|
February 8, 2024
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning
Jie Li, Jiashu Liang, Zhe Wang, et al.
The Journal of Physical Chemistry. A
|
February 8, 2023
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions
Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, et al.
The Journal of Physical Chemistry. A
|
October 18, 2019
Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO<sub>2</sub><sup>-</sup>· and Pyridine and Imidazole
Matthias Loipersberger, Joonho Lee, Yuezhi Mao, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
November 19, 2016
High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols
Ehud Tsivion, Srimukh Prasad Veccham, Martin Head-Gordon
The Journal of Chemical Physics
|
March 18, 2014
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex
Jonathon Witte, Jeffrey B Neaton, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
March 5, 2019
Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration
Alex Albaugh, Mark E Tuckerman, Teresa Head-Gordon
Journal of Chemical Theory and Computation
|
September 17, 2024
Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water
Joseph P Heindel, Selim Sami, Teresa Head-Gordon
Page
of 65