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The Journal of Chemical Physics
|
March 17, 2019
Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl<sub>4</sub>]<sup>2-/1-</sup> molecules
Dimitrios Maganas, Joanna K Kowalska, Marcel Nooijen, et al.
Angewandte Chemie (International Ed. in English)
|
May 5, 2020
Kβ X-Ray Emission Spectroscopic Study of a Second-Row Transition Metal (Mo) and Its Application to Nitrogenase-Related Model Complexes
Rebeca G Castillo, Justin T Henthorn, Jeremy McGale, et al.
The Journal of Physical Chemistry Letters
|
October 4, 2016
Surface Adsorption Energetics Studied with "Gold Standard" Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO<sub>2</sub>(110)
Adam Kubas, Daniel Berger, Harald Oberhofer, et al.
Chemical Science
|
October 10, 2017
A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO <sub></sub>
Adam Kubas, Johannes Noak, Annette Trunschke, et al.
The Journal of Chemical Physics
|
March 23, 2020
Mechanism of L<sub>2,3</sub>-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V<sup>(IV)</sup>/V<sup>(III)</sup> complexes
Dimitrios Maganas, Joanna K Kowalska, Casey Van Stappen, et al.
Inorganic Chemistry
|
August 19, 2011
Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods
Dimitrios Maganas, Silvia Sottini, Panayotis Kyritsis, et al.
Journal of Chemical Theory and Computation
|
September 23, 2020
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2
Anneke Dittmer, Georgi L Stoychev, Dimitrios Maganas, et al.
The Journal of Chemical Physics
|
August 22, 2023
Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes
Rami Shafei, Ai Hamano, Christophe Gourlaouen, et al.
Journal of the American Chemical Society
|
April 26, 2022
Electronic and Optical Properties of Eu<sup>2+</sup>-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective
Rami Shafei, Dimitrios Maganas, Philipp Jean Strobel, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 30, 2009
A W-band pulsed EPR/ENDOR study of Co(II)S(4) coordination in the Co[(SPPh(2))(SP(i)Pr(2))N](2) complex
Silvia Sottini, Guinevere Mathies, Peter Gast, et al.
Page
of 5
Search research articles
Search
Showing results (21-30 of 47) with videos related to
Sort By:
Page
of 5
The Journal of Chemical Physics
|
March 17, 2019
Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl<sub>4</sub>]<sup>2-/1-</sup> molecules
Dimitrios Maganas, Joanna K Kowalska, Marcel Nooijen, et al.
Angewandte Chemie (International Ed. in English)
|
May 5, 2020
Kβ X-Ray Emission Spectroscopic Study of a Second-Row Transition Metal (Mo) and Its Application to Nitrogenase-Related Model Complexes
Rebeca G Castillo, Justin T Henthorn, Jeremy McGale, et al.
The Journal of Physical Chemistry Letters
|
October 4, 2016
Surface Adsorption Energetics Studied with "Gold Standard" Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO<sub>2</sub>(110)
Adam Kubas, Daniel Berger, Harald Oberhofer, et al.
Chemical Science
|
October 10, 2017
A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO <sub></sub>
Adam Kubas, Johannes Noak, Annette Trunschke, et al.
The Journal of Chemical Physics
|
March 23, 2020
Mechanism of L<sub>2,3</sub>-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V<sup>(IV)</sup>/V<sup>(III)</sup> complexes
Dimitrios Maganas, Joanna K Kowalska, Casey Van Stappen, et al.
Inorganic Chemistry
|
August 19, 2011
Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods
Dimitrios Maganas, Silvia Sottini, Panayotis Kyritsis, et al.
Journal of Chemical Theory and Computation
|
September 23, 2020
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2
Anneke Dittmer, Georgi L Stoychev, Dimitrios Maganas, et al.
The Journal of Chemical Physics
|
August 22, 2023
Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes
Rami Shafei, Ai Hamano, Christophe Gourlaouen, et al.
Journal of the American Chemical Society
|
April 26, 2022
Electronic and Optical Properties of Eu<sup>2+</sup>-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective
Rami Shafei, Dimitrios Maganas, Philipp Jean Strobel, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 30, 2009
A W-band pulsed EPR/ENDOR study of Co(II)S(4) coordination in the Co[(SPPh(2))(SP(i)Pr(2))N](2) complex
Silvia Sottini, Guinevere Mathies, Peter Gast, et al.
Page
of 5