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The Journal of Physical Chemistry. A
|
March 13, 2023
Assessing the Role of the Kohn-Sham Density in the Calculation of the Low-Lying Bethe-Salpeter Excitation Energies
Aseem Rajan Kshirsagar, Roberta Poloni
The Journal of Chemical Physics
|
July 9, 2021
Electric field-induced oxygen vacancies in YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub>
A Lorenzo Mariano, Roberta Poloni
Journal of Computational Chemistry
|
October 9, 2016
Probing gas adsorption in MOFs using an efficient ab initio widom insertion Monte Carlo method
Youhan Lee, Roberta Poloni, Jihan Kim
The Journal of Physical Chemistry. A
|
April 24, 2012
CO2 capture by metal-organic frameworks with van der Waals density functionals
Roberta Poloni, Berend Smit, Jeffrey B Neaton
Inorganic Chemistry
|
November 17, 2009
Concerning the possibility of hidden one-dimensional Fermi surfaces for the K(0.25)WO(3) hexagonal bronze
Roberta Poloni, Enric Canadell, Jean-Paul Pouget
Journal of Chemical Theory and Computation
|
October 27, 2020
Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard <i>U</i> Correction
Lorenzo A Mariano, Bess Vlaisavljevich, Roberta Poloni
Journal of the American Chemical Society
|
April 3, 2012
Ligand-assisted enhancement of CO2 capture in metal-organic frameworks
Roberta Poloni, Berend Smit, Jeffrey B Neaton
Journal of Chemical Theory and Computation
|
April 8, 2021
Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes <i>via</i> the Hubbard <i>U</i>-Corrected Density
Lorenzo A Mariano, Bess Vlaisavljevich, Roberta Poloni
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
March 10, 2011
An efficient computational method for use in structural studies of crystals with substitutional disorder
Roberta Poloni, Jorge Íñiguez, Alberto García, et al.
Journal of the American Chemical Society
|
February 26, 2024
Informative Training Data for Efficient Property Prediction in Metal-Organic Frameworks by Active Learning
Ashna Jose, Emilie Devijver, Noel Jakse, et al.
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of 4
Search research articles
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Showing results (1-10 of 32) with videos related to
Sort By:
Page
of 4
The Journal of Physical Chemistry. A
|
March 13, 2023
Assessing the Role of the Kohn-Sham Density in the Calculation of the Low-Lying Bethe-Salpeter Excitation Energies
Aseem Rajan Kshirsagar, Roberta Poloni
The Journal of Chemical Physics
|
July 9, 2021
Electric field-induced oxygen vacancies in YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub>
A Lorenzo Mariano, Roberta Poloni
Journal of Computational Chemistry
|
October 9, 2016
Probing gas adsorption in MOFs using an efficient ab initio widom insertion Monte Carlo method
Youhan Lee, Roberta Poloni, Jihan Kim
The Journal of Physical Chemistry. A
|
April 24, 2012
CO2 capture by metal-organic frameworks with van der Waals density functionals
Roberta Poloni, Berend Smit, Jeffrey B Neaton
Inorganic Chemistry
|
November 17, 2009
Concerning the possibility of hidden one-dimensional Fermi surfaces for the K(0.25)WO(3) hexagonal bronze
Roberta Poloni, Enric Canadell, Jean-Paul Pouget
Journal of Chemical Theory and Computation
|
October 27, 2020
Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard <i>U</i> Correction
Lorenzo A Mariano, Bess Vlaisavljevich, Roberta Poloni
Journal of the American Chemical Society
|
April 3, 2012
Ligand-assisted enhancement of CO2 capture in metal-organic frameworks
Roberta Poloni, Berend Smit, Jeffrey B Neaton
Journal of Chemical Theory and Computation
|
April 8, 2021
Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes <i>via</i> the Hubbard <i>U</i>-Corrected Density
Lorenzo A Mariano, Bess Vlaisavljevich, Roberta Poloni
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
March 10, 2011
An efficient computational method for use in structural studies of crystals with substitutional disorder
Roberta Poloni, Jorge Íñiguez, Alberto García, et al.
Journal of the American Chemical Society
|
February 26, 2024
Informative Training Data for Efficient Property Prediction in Metal-Organic Frameworks by Active Learning
Ashna Jose, Emilie Devijver, Noel Jakse, et al.
Page
of 4