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Physical Chemistry Chemical Physics : PCCP
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October 31, 2023
Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment
Sebastian P Sitkiewicz, Eduard Matito, Josep M Luis, et al.
The Journal of Physical Chemistry. A
|
May 26, 2021
How Many Electrons Does a Molecular Electride Hold?
Sebastian P Sitkiewicz, Eloy Ramos-Cordoba, Josep M Luis, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 6, 2019
Partition of optical properties into orbital contributions
Sebastian P Sitkiewicz, Mauricio Rodríguez-Mayorga, Josep M Luis, et al.
Journal of Chemical Theory and Computation
|
May 15, 2019
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
Robert Zaleśny, Miroslav Medved', Sebastian P Sitkiewicz, et al.
The Journal of Physical Chemistry Letters
|
June 23, 2022
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
Sebastian P Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 23, 2020
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Pau Besalú-Sala, Sebastian P Sitkiewicz, Pedro Salvador, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 12, 2018
Ab initio quantum-chemical computations of the absorption cross sections of HgX<sub>2</sub> and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere
Sebastian P Sitkiewicz, Daniel Rivero, Josep M Oliva-Enrich, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 18, 2020
Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines
Laurie Lescos, Sebastian P Sitkiewicz, Pierre Beaujean, et al.
Journal of Chemical Theory and Computation
|
April 3, 2024
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
Sebastian P Sitkiewicz, Rubén R Ferradás, Eloy Ramos-Cordoba, et al.
Journal of Chemical Theory and Computation
|
January 26, 2022
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations
Marta Chołuj, Md Mehboob Alam, Maarten T P Beerepoot, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 13) with videos related to
Sort By:
Page
of 2
Physical Chemistry Chemical Physics : PCCP
|
October 31, 2023
Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment
Sebastian P Sitkiewicz, Eduard Matito, Josep M Luis, et al.
The Journal of Physical Chemistry. A
|
May 26, 2021
How Many Electrons Does a Molecular Electride Hold?
Sebastian P Sitkiewicz, Eloy Ramos-Cordoba, Josep M Luis, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 6, 2019
Partition of optical properties into orbital contributions
Sebastian P Sitkiewicz, Mauricio Rodríguez-Mayorga, Josep M Luis, et al.
Journal of Chemical Theory and Computation
|
May 15, 2019
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
Robert Zaleśny, Miroslav Medved', Sebastian P Sitkiewicz, et al.
The Journal of Physical Chemistry Letters
|
June 23, 2022
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
Sebastian P Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 23, 2020
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Pau Besalú-Sala, Sebastian P Sitkiewicz, Pedro Salvador, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 12, 2018
Ab initio quantum-chemical computations of the absorption cross sections of HgX<sub>2</sub> and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere
Sebastian P Sitkiewicz, Daniel Rivero, Josep M Oliva-Enrich, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 18, 2020
Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines
Laurie Lescos, Sebastian P Sitkiewicz, Pierre Beaujean, et al.
Journal of Chemical Theory and Computation
|
April 3, 2024
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
Sebastian P Sitkiewicz, Rubén R Ferradás, Eloy Ramos-Cordoba, et al.
Journal of Chemical Theory and Computation
|
January 26, 2022
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations
Marta Chołuj, Md Mehboob Alam, Maarten T P Beerepoot, et al.
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of 2