TDDFT and the x-ray absorption spectrum of liquid water: Finding the “best” functional
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Author(s):
Thomas Fransson, Lars G. M. Pettersson
Published in:
The Journal of Chemical Physics, Issue 160, 2024, Page(s) 234105, ISSN 0021-9606
Publisher:
American Institute of Physics
DOI:
10.1063/5.0209719
The Local Structure of Water from Combining Diffraction and X-Ray Spectroscopy
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Author(s):
Lars G.M. Pettersson, Osamu Takahashi
Published in:
Journal of Non-Crystalline Solids: X, Issue 14, 10087 (2022), 2022, ISSN 0022-3093
Publisher:
Elsevier BV
DOI:
10.1016/j.nocx.2022.100087
Calibrating TDDFT Calculations of the X-ray Emission Spectrum of Liquid Water: The Effects of Hartree–Fock Exchange
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Author(s):
Thomas Fransson; Lars G. M. Pettersson
Published in:
Journal of Chemical Theory and Computation, 2023, Page(s) 7333–7342, ISSN 1549-9626
Publisher:
American Chemical Society
DOI:
10.1021/acs.jctc.3c00728
Dynamical and Interference Effects in X-ray Emission Spectroscopy of H-bonded Water - Origin of the Split Lone-Pair Peaks
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Author(s):
Lars G.M. Pettersson, Osamu Takahashi
Published in:
Molecular Physics, Issue e2170686, on-line, 2022, ISSN 0026-8976
Publisher:
Taylor & Francis
DOI:
10.1080/00268976.2023.2170686
A nuclear configuration interaction approach to study nuclear spin effects: an application to <i>ortho</i>‐ and <i>para‐</i><sup>3</sup>He<sub>2</sub>@C<sub>60</sub>
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Author(s):
Félix Moncada, William Quintero, Edwin Posada, Lars G. M. Pettersson, Andrés Reyes
Published in:
ChemPhysChem, Issue 25, 2024, Page(s) e20230048, ISSN 1439-4235
Publisher:
John Wiley & Sons Ltd.
DOI:
10.1002/cphc.202300498
Evaluating the Impact of the Tamm–Dancoff Approximation on X-ray Spectrum Calculations
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Author(s):
Thomas Fransson; Lars G. M. Pettersson
Published in:
Journal of Chemical Theory and Computation, 2023, ISSN 1549-9626
Publisher:
American Chemical Society
DOI:
10.1021/acs.jctc.3c01341
