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Journal of Chemical Theory and Computation
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March 26, 2025
Simple Linear Regression Models for Prediction of Ionization Energies, Electron Affinities, and Fundamental Gaps of Atoms and Molecules
Rebecca K Carlson
The Journal of Physical Chemistry. A
|
June 28, 2017
On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking
Rebecca K Carlson, Donald G Truhlar, Laura Gagliardi
Journal of Chemical Theory and Computation
|
December 16, 2015
Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-)
Rebecca K Carlson, Donald G Truhlar, Laura Gagliardi
Journal of Chemical Theory and Computation
|
November 18, 2015
Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-)
Rebecca K Carlson, Donald G Truhlar, Laura Gagliardi
The Journal of Physical Chemistry. A
|
August 23, 2019
On-Top Ratio for Atoms and Molecules
Rebecca K Carlson, Donald G Truhlar, Laura Gagliardi
Journal of Chemical Theory and Computation
|
April 28, 2020
Tight-Binding Modeling of Uranium in an Aqueous Environment
Rebecca K Carlson, M J Cawkwell, Enrique R Batista, et al.
Inorganic Chemistry
|
November 17, 2020
Mechanistic Study of the Production of NO<sub></sub> Gases from the Reaction of Copper with Nitric Acid
Rebecca K Carlson, Ping Yang, Samuel M Clegg, et al.
Dalton Transactions (Cambridge, England : 2003)
|
March 9, 2016
Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands
Peter L Dunn, Rebecca K Carlson, Laura Gagliardi, et al.
Inorganic Chemistry
|
July 2, 2015
Bimetallic cobalt-dinitrogen complexes: impact of the supporting metal on N2 activation
Laura J Clouston, Varinia Bernales, Rebecca K Carlson, et al.
Journal of Chemical Theory and Computation
|
December 19, 2015
Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
Rebecca K Carlson, Giovanni Li Manni, Andrew L Sonnenberger, et al.
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of 3
Search research articles
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Showing results (1-10 of 25) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
March 26, 2025
Simple Linear Regression Models for Prediction of Ionization Energies, Electron Affinities, and Fundamental Gaps of Atoms and Molecules
Rebecca K Carlson
The Journal of Physical Chemistry. A
|
June 28, 2017
On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking
Rebecca K Carlson, Donald G Truhlar, Laura Gagliardi
Journal of Chemical Theory and Computation
|
December 16, 2015
Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-)
Rebecca K Carlson, Donald G Truhlar, Laura Gagliardi
Journal of Chemical Theory and Computation
|
November 18, 2015
Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-)
Rebecca K Carlson, Donald G Truhlar, Laura Gagliardi
The Journal of Physical Chemistry. A
|
August 23, 2019
On-Top Ratio for Atoms and Molecules
Rebecca K Carlson, Donald G Truhlar, Laura Gagliardi
Journal of Chemical Theory and Computation
|
April 28, 2020
Tight-Binding Modeling of Uranium in an Aqueous Environment
Rebecca K Carlson, M J Cawkwell, Enrique R Batista, et al.
Inorganic Chemistry
|
November 17, 2020
Mechanistic Study of the Production of NO<sub></sub> Gases from the Reaction of Copper with Nitric Acid
Rebecca K Carlson, Ping Yang, Samuel M Clegg, et al.
Dalton Transactions (Cambridge, England : 2003)
|
March 9, 2016
Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands
Peter L Dunn, Rebecca K Carlson, Laura Gagliardi, et al.
Inorganic Chemistry
|
July 2, 2015
Bimetallic cobalt-dinitrogen complexes: impact of the supporting metal on N2 activation
Laura J Clouston, Varinia Bernales, Rebecca K Carlson, et al.
Journal of Chemical Theory and Computation
|
December 19, 2015
Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
Rebecca K Carlson, Giovanni Li Manni, Andrew L Sonnenberger, et al.
Page
of 3