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Chemical Science
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October 13, 2023
Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections
Wan-Lu Li, Kaixuan Chen, Elliot Rossomme, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 14, 2019
Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls
Elliot Rossomme, Christianna N Lininger, Alexis T Bell, et al.
The Journal of Physical Chemistry Letters
|
October 15, 2021
Optimized Pseudopotentials and Basis Sets for Semiempirical Density Functional Theory for Electrocatalysis Applications
Wan-Lu Li, Kaixuan Chen, Elliot Rossomme, et al.
Journal of Chemical Education
|
September 18, 2023
Development of a Week-Long Mathematics Intervention for Incoming Chemistry Graduate Students
Rachel Clune, Avishek Das, Dipti Jasrasaria, et al.
Environmental Science & Technology
|
March 24, 2023
Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone Formation
Elliot Rossomme, William M Hart-Cooper, William J Orts, et al.
Journal of Chemical Theory and Computation
|
May 8, 2023
The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory
Elliot Rossomme, Leonardo A Cunha, Wanlu Li, et al.
JACS Au
|
November 1, 2021
Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces
Wan-Lu Li, Christianna N Lininger, Kaixuan Chen, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 22, 2021
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals
Christianna N Lininger, Joseph A Gauthier, Wan-Lu Li, et al.
Journal of the American Chemical Society
|
May 23, 2022
Copper(III) Metallacyclopentadienes via Zirconocene Transfer and Reductive Elimination to an Isolable Phenanthrocyclobutadiene
Harrison M Bergman, D Dawson Beattie, Rex C Handford, et al.
The Journal of Chemical Physics
|
September 2, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Chemical Science
|
October 13, 2023
Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections
Wan-Lu Li, Kaixuan Chen, Elliot Rossomme, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 14, 2019
Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls
Elliot Rossomme, Christianna N Lininger, Alexis T Bell, et al.
The Journal of Physical Chemistry Letters
|
October 15, 2021
Optimized Pseudopotentials and Basis Sets for Semiempirical Density Functional Theory for Electrocatalysis Applications
Wan-Lu Li, Kaixuan Chen, Elliot Rossomme, et al.
Journal of Chemical Education
|
September 18, 2023
Development of a Week-Long Mathematics Intervention for Incoming Chemistry Graduate Students
Rachel Clune, Avishek Das, Dipti Jasrasaria, et al.
Environmental Science & Technology
|
March 24, 2023
Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone Formation
Elliot Rossomme, William M Hart-Cooper, William J Orts, et al.
Journal of Chemical Theory and Computation
|
May 8, 2023
The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory
Elliot Rossomme, Leonardo A Cunha, Wanlu Li, et al.
JACS Au
|
November 1, 2021
Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces
Wan-Lu Li, Christianna N Lininger, Kaixuan Chen, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 22, 2021
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals
Christianna N Lininger, Joseph A Gauthier, Wan-Lu Li, et al.
Journal of the American Chemical Society
|
May 23, 2022
Copper(III) Metallacyclopentadienes via Zirconocene Transfer and Reductive Elimination to an Isolable Phenanthrocyclobutadiene
Harrison M Bergman, D Dawson Beattie, Rex C Handford, et al.
The Journal of Chemical Physics
|
September 2, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, et al.
Page
of 1