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Journal of Chemical Theory and Computation
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November 27, 2019
Absolutely Localized Projection-Based Embedding for Excited States
Xuelan Wen, Daniel S Graham, Dhabih V Chulhai, et al.
The Journal of Chemical Physics
|
February 9, 2022
Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities
Daniel S Graham, Xuelan Wen, Dhabih V Chulhai, et al.
Journal of Chemical Theory and Computation
|
August 21, 2012
A Simple, Exact Density-Functional-Theory Embedding Scheme
Frederick R Manby, Martina Stella, Jason D Goodpaster, et al.
The Journal of Chemical Physics
|
May 17, 2014
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
Jason D Goodpaster, Taylor A Barnes, Frederick R Manby, et al.
The Journal of Chemical Physics
|
July 19, 2013
Accurate basis set truncation for wavefunction embedding
Taylor A Barnes, Jason D Goodpaster, Frederick R Manby, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
November 30, 2006
Methanol dehydrogenation and oxidation on Pt(111) in alkaline solutions
Jacob S Spendelow, Jason D Goodpaster, Paul J A Kenis, et al.
Journal of the American Chemical Society
|
May 16, 2018
Mechanism of Ti-Catalyzed Oxidative Nitrene Transfer in [2 + 2 + 1] Pyrrole Synthesis from Alkynes and Azobenzene
Zachary W Davis-Gilbert, Xuelan Wen, Jason D Goodpaster, et al.
The Journal of Chemical Physics
|
December 20, 2012
Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes
Jason D Goodpaster, Taylor A Barnes, Frederick R Manby, et al.
ACS Applied Materials & Interfaces
|
March 31, 2021
Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework
Keying Chen, Courtney A Downes, Eugene Schneider, et al.
Biochemistry
|
December 30, 2022
Contrasting Mechanisms of Aromatic and Aryl-Methyl Substituent Hydroxylation by the Rieske Monooxygenase Salicylate 5-Hydroxylase
Melanie S Rogers, Adrian M Gordon, Todd M Rappe, et al.
Page
of 3
Search research articles
Search
Showing results (11-20 of 29) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
November 27, 2019
Absolutely Localized Projection-Based Embedding for Excited States
Xuelan Wen, Daniel S Graham, Dhabih V Chulhai, et al.
The Journal of Chemical Physics
|
February 9, 2022
Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities
Daniel S Graham, Xuelan Wen, Dhabih V Chulhai, et al.
Journal of Chemical Theory and Computation
|
August 21, 2012
A Simple, Exact Density-Functional-Theory Embedding Scheme
Frederick R Manby, Martina Stella, Jason D Goodpaster, et al.
The Journal of Chemical Physics
|
May 17, 2014
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
Jason D Goodpaster, Taylor A Barnes, Frederick R Manby, et al.
The Journal of Chemical Physics
|
July 19, 2013
Accurate basis set truncation for wavefunction embedding
Taylor A Barnes, Jason D Goodpaster, Frederick R Manby, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
November 30, 2006
Methanol dehydrogenation and oxidation on Pt(111) in alkaline solutions
Jacob S Spendelow, Jason D Goodpaster, Paul J A Kenis, et al.
Journal of the American Chemical Society
|
May 16, 2018
Mechanism of Ti-Catalyzed Oxidative Nitrene Transfer in [2 + 2 + 1] Pyrrole Synthesis from Alkynes and Azobenzene
Zachary W Davis-Gilbert, Xuelan Wen, Jason D Goodpaster, et al.
The Journal of Chemical Physics
|
December 20, 2012
Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes
Jason D Goodpaster, Taylor A Barnes, Frederick R Manby, et al.
ACS Applied Materials & Interfaces
|
March 31, 2021
Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework
Keying Chen, Courtney A Downes, Eugene Schneider, et al.
Biochemistry
|
December 30, 2022
Contrasting Mechanisms of Aromatic and Aryl-Methyl Substituent Hydroxylation by the Rieske Monooxygenase Salicylate 5-Hydroxylase
Melanie S Rogers, Adrian M Gordon, Todd M Rappe, et al.
Page
of 3