Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.”10.1177/10943420231177631__The International Journal of High Performance Computing Applications, 109434202311776, SAGE Publications, 2023, doi:10.1177/10943420231177631.
LibreCat: /record/45361
DOI: 10.1177/10943420231177631

Nowakowski, Micha, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023.
LibreCat: /record/40982

Balos, Vasileios, et al. “Time-Resolved Terahertz–Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water.”10.1038/s41557-022-00977-2__Nature Chemistry, vol. 14, no. 9, Springer Science and Business Media LLC, 2022, pp. 1031–37, doi:10.1038/s41557-022-00977-2.
LibreCat: /record/34300
DOI: 10.1038/s41557-022-00977-2

Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.”10.1016/j.parco.2022.102920__Parallel Computing, vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920.
LibreCat: /record/33684
DOI: 10.1016/j.parco.2022.102920

Gurinov, Andrei, et al. “MixedValence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.”10.1002/anie.202103215__Angewandte Chemie International Edition, vol. 60, no. 28, Wiley, 2021, pp. 15371–75, doi:10.1002/anie.202103215.
LibreCat: /record/33653
DOI: 10.1002/anie.202103215

Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.”10.1021/acs.jpca.0c11296__The Journal of Physical Chemistry A, vol. 125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:10.1021/acs.jpca.0c11296.
LibreCat: /record/33644
DOI: 10.1021/acs.jpca.0c11296

Balos, Vasileios, et al. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.”10.1117/12.2594143__Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov, SPIE, 2021, doi:10.1117/12.2594143.
LibreCat: /record/33654
DOI: 10.1117/12.2594143

Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.”10.1126/sciadv.aay7074__Science Advances, vol. 6, no. 17, American Association for the Advancement of Science (AAAS), 2020, doi:10.1126/sciadv.aay7074.
LibreCat: /record/34302
DOI: 10.1126/sciadv.aay7074

Elgabarty, Hossam, and Thomas Kühne. “Tumbling with a Limp: Local Asymmetry in Water’s Hydrogen Bond Network and Its Consequences.”10.1039/c9cp06960g__Physical Chemistry Chemical Physics, vol. 22, no. 19, Royal Society of Chemistry (RSC), 2020, pp. 10397–411, doi:10.1039/c9cp06960g.
LibreCat: /record/34301
DOI: 10.1039/c9cp06960g

Elgabarty, Hossam, et al. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.”10.1038/s41598-019-46449-5__Scientific Reports, vol. 9, no. 1, 10002, Springer Science and Business Media LLC, 2019, doi:10.1038/s41598-019-46449-5.
LibreCat: /record/34303
DOI: 10.1038/s41598-019-46449-5

Scarbath-Evers, Laura Katharina, et al. “Structural Heterogeneity in a Parent Ground-State Structure of AnPixJ Revealed by Theory and Spectroscopy.”10.1039/c7cp01218g__Physical Chemistry Chemical Physics, vol. 19, no. 21, Royal Society of Chemistry (RSC), 2017, pp. 13882–94, doi:10.1039/c7cp01218g.
LibreCat: /record/34304
DOI: 10.1039/c7cp01218g

Pulst, Martin, et al. “The Annular Tautomerism of Lithium 1,2,3-Triazolate.”10.1039/c6nj03732a__New Journal of Chemistry, vol. 41, no. 4, Royal Society of Chemistry (RSC), 2017, pp. 1430–35, doi:10.1039/c6nj03732a.
LibreCat: /record/34306
DOI: 10.1039/c6nj03732a

Pylaeva, Svetlana, et al. “Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids.”10.1021/acs.jpclett.7b00561__The Journal of Physical Chemistry Letters, vol. 8, no. 10, American Chemical Society (ACS), 2017, pp. 2137–42, doi:10.1021/acs.jpclett.7b00561.
LibreCat: /record/34305
DOI: 10.1021/acs.jpclett.7b00561

Spura, Thomas, et al. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.”10.1039/c4cp05192k__Physical Chemistry Chemical Physics, vol. 17, no. 22, Royal Society of Chemistry (RSC), 2015, pp. 14355–59, doi:10.1039/c4cp05192k.
LibreCat: /record/34307
DOI: 10.1039/c4cp05192k

Kessler, Jan, et al. “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.”10.1021/acs.jpcb.5b04185__The Journal of Physical Chemistry B, vol. 119, no. 31, American Chemical Society (ACS), 2015, pp. 10079–86, doi:10.1021/acs.jpcb.5b04185.
LibreCat: /record/34309
DOI: 10.1021/acs.jpcb.5b04185

Kühne, Thomas, et al. “Ab-initio-Moleküldynamik.”10.1002/nadc.201590095__Nachrichten aus der Chemie, vol. 63, no. 3, Wiley, 2015, pp. 327–35, doi:10.1002/nadc.201590095.
LibreCat: /record/34308
DOI: 10.1002/nadc.201590095

Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.”10.1038/ncomms9318__Nature Communications, vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:10.1038/ncomms9318.
LibreCat: /record/34310
DOI: 10.1038/ncomms9318

Watermann, Tobias, et al. “Phycocyanobilin in Solution – a Solvent Triggered Molecular Switch.”10.1039/c3cp54307b__Phys. Chem. Chem. Phys., vol. 16, no. 13, Royal Society of Chemistry (RSC), 2014, pp. 6146–52, doi:10.1039/c3cp54307b.
LibreCat: /record/34311
DOI: 10.1039/c3cp54307b

Elgabarty, Hossam, et al. “First Principles Calculation of Inhomogeneous Broadening in Solid-State Cw-EPR Spectroscopy.”10.1039/c3cp51938d__Physical Chemistry Chemical Physics, vol. 15, no. 38, 16082, Royal Society of Chemistry (RSC), 2013, doi:10.1039/c3cp51938d.
LibreCat: /record/34312
DOI: 10.1039/c3cp51938d

Elgabarty, Hossam, et al. “Unraveling the Existence of Dynamic Water Channels in Light-Harvesting Proteins: Alpha-C-Phycocyanobilin in Vitro.”10.1039/c2sc21145a__Chem. Sci., vol. 4, no. 2, Royal Society of Chemistry (RSC), 2012, pp. 755–63, doi:10.1039/c2sc21145a.
LibreCat: /record/34313
DOI: 10.1039/c2sc21145a