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Inorganic Chemistry
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May 30, 2014
Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids
Dimitrios Maganas, Serena DeBeer, Frank Neese
The Journal of Physical Chemistry. A
|
January 10, 2018
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems
Dimitrios Maganas, Serena DeBeer, Frank Neese
Inorganic Chemistry
|
September 19, 2017
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study
Dimitrios Maganas, Serena DeBeer, Frank Neese
The Journal of Chemical Physics
|
September 1, 2022
Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin-orbit coupling effects
Nicolás O Foglia, Dimitrios Maganas, Frank Neese
The Journal of Chemical Physics
|
June 8, 2013
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy
Michael Roemelt, Dimitrios Maganas, Serena DeBeer, et al.
Faraday Discussions
|
April 12, 2016
A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry
Dimitrios Maganas, Annette Trunschke, Robert Schlögl, et al.
Inorganic Chemistry
|
June 27, 2019
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory
Anneke Dittmer, Róbert Izsák, Frank Neese, et al.
Nature Reviews. Chemistry
|
May 30, 2025
Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopy
Zachary Mathe, Dimitrios Maganas, Frank Neese, et al.
Dalton Transactions (Cambridge, England : 2003)
|
April 17, 2008
Ligands that enforce unnatural stereospinomers
Dimitrios Maganas, Panayotis Kyritsis, Gabriel Aullón, et al.
The Journal of Physical Chemistry. A
|
June 17, 2024
Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings
Tiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank Neese
Page
of 5
Search research articles
Search
Showing results (1-10 of 47) with videos related to
Sort By:
Page
of 5
Inorganic Chemistry
|
May 30, 2014
Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids
Dimitrios Maganas, Serena DeBeer, Frank Neese
The Journal of Physical Chemistry. A
|
January 10, 2018
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems
Dimitrios Maganas, Serena DeBeer, Frank Neese
Inorganic Chemistry
|
September 19, 2017
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study
Dimitrios Maganas, Serena DeBeer, Frank Neese
The Journal of Chemical Physics
|
September 1, 2022
Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin-orbit coupling effects
Nicolás O Foglia, Dimitrios Maganas, Frank Neese
The Journal of Chemical Physics
|
June 8, 2013
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy
Michael Roemelt, Dimitrios Maganas, Serena DeBeer, et al.
Faraday Discussions
|
April 12, 2016
A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry
Dimitrios Maganas, Annette Trunschke, Robert Schlögl, et al.
Inorganic Chemistry
|
June 27, 2019
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory
Anneke Dittmer, Róbert Izsák, Frank Neese, et al.
Nature Reviews. Chemistry
|
May 30, 2025
Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopy
Zachary Mathe, Dimitrios Maganas, Frank Neese, et al.
Dalton Transactions (Cambridge, England : 2003)
|
April 17, 2008
Ligands that enforce unnatural stereospinomers
Dimitrios Maganas, Panayotis Kyritsis, Gabriel Aullón, et al.
The Journal of Physical Chemistry. A
|
June 17, 2024
Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings
Tiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank Neese
Page
of 5