Gases in Water

Project Information

GAS-WAT

Grant agreement ID: 101021166

DOI

10.3030/101021166

EC signature date 19 May 2021

Start date 1 August 2021

End date 31 January 2027

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 2 295 625,00

EU contribution

€ 2 295 625,00

Coordinated by

STOCKHOLMS UNIVERSITET
Sweden

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Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (6)

TDDFT and the x-ray absorption spectrum of liquid water: Finding the “best” functional

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

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

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

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>³He₂@C₆₀

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

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

Thesis and dissertations (1)

A flexible and polarizable water model built on interpolated multipoles

Author(s): Jonatan Öström
Published in: 2023, ISBN 978-91-8014-243-4
Publisher: Stockholm University