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Journal of Chemical Theory and Computation
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January 9, 2019
Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories
Daniel Claudino, Nicholas J Mayhall
The Journal of Physical Chemistry Letters
|
October 22, 2021
Revealing the Contest between Triplet-Triplet Exchange and Triplet-Triplet Energy Transfer Coupling in Correlated Triplet Pair States in Singlet Fission
Vibin Abraham, Nicholas J Mayhall
Journal of Chemical Theory and Computation
|
December 1, 2015
Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System Preparation
Nicholas J Mayhall, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
October 7, 2024
Restricted Open-Shell Cluster Mean-Field theory for Strongly Correlated Systems
Arnab Bachhar, Nicholas J Mayhall
Journal of Chemical Theory and Computation
|
August 27, 2020
Selected Configuration Interaction in a Basis of Cluster State Tensor Products
Vibin Abraham, Nicholas J Mayhall
The Journal of Physical Chemistry. A
|
August 2, 2007
Two methanes are better than one: a density functional theory study of the reactions of Mo2Oy- (y = 2-5) with methane
Nicholas J Mayhall, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
February 26, 2019
A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems
Shannon E Houck, Nicholas J Mayhall
Journal of Chemical Theory and Computation
|
April 16, 2021
Spin-Flip Pair-Density Functional Theory: A Practical Approach To Treat Static and Dynamical Correlations in Large Molecules
Oinam Romesh Meitei, Nicholas J Mayhall
The Journal of Chemical Physics
|
August 3, 2014
Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation
Nicholas J Mayhall, Martin Head-Gordon
The Journal of Chemical Physics
|
October 10, 2014
Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required
Nicholas J Mayhall, Martin Head-Gordon
Page
of 5
Search research articles
Search
Showing results (11-20 of 48) with videos related to
Sort By:
Page
of 5
Journal of Chemical Theory and Computation
|
January 9, 2019
Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories
Daniel Claudino, Nicholas J Mayhall
The Journal of Physical Chemistry Letters
|
October 22, 2021
Revealing the Contest between Triplet-Triplet Exchange and Triplet-Triplet Energy Transfer Coupling in Correlated Triplet Pair States in Singlet Fission
Vibin Abraham, Nicholas J Mayhall
Journal of Chemical Theory and Computation
|
December 1, 2015
Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System Preparation
Nicholas J Mayhall, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
October 7, 2024
Restricted Open-Shell Cluster Mean-Field theory for Strongly Correlated Systems
Arnab Bachhar, Nicholas J Mayhall
Journal of Chemical Theory and Computation
|
August 27, 2020
Selected Configuration Interaction in a Basis of Cluster State Tensor Products
Vibin Abraham, Nicholas J Mayhall
The Journal of Physical Chemistry. A
|
August 2, 2007
Two methanes are better than one: a density functional theory study of the reactions of Mo2Oy- (y = 2-5) with methane
Nicholas J Mayhall, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
February 26, 2019
A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems
Shannon E Houck, Nicholas J Mayhall
Journal of Chemical Theory and Computation
|
April 16, 2021
Spin-Flip Pair-Density Functional Theory: A Practical Approach To Treat Static and Dynamical Correlations in Large Molecules
Oinam Romesh Meitei, Nicholas J Mayhall
The Journal of Chemical Physics
|
August 3, 2014
Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation
Nicholas J Mayhall, Martin Head-Gordon
The Journal of Chemical Physics
|
October 10, 2014
Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required
Nicholas J Mayhall, Martin Head-Gordon
Page
of 5