Zare Pour, Mohammad Amin; Qaisrani, Muhammad Nawaz; Höhn, Christian; Wolf, Johannes Laurenz; Mogharehabed, Negin [et al.]:
Composition and resulting band alignment at the TiO₂/InP heterointerface: a fundamental study combining photoemission spectroscopy and theory
#!ilm_mods_00056082!#
In: Advanced functional materials, vol. 36 (2026), no. 21, art. 2506105
DOI: https://doi.org/10.1002/adfm.202506105
Kirsch, Christoph; Dreßler, Christian; Sebastiani, Daniel:
Li⁺ diffusion in crystalline lithium silicides: influence of extrinsic point defects and structural complexity
#!ilm_mods_00078595!#
In: Journal of physics: Energy, vol. 8 (2026), no. 1, art. 15004
DOI: https://doi.org/10.1088/2515-7655/ae175e
Zare Pour, Mohammad Amin; Ruiz Alvarado, Isaac Azahel; Diederich, Jonathan; Qaisrani, Muhammad Nawaz; Shekarabi, Sahar [et al.]:
Chemistry and electronic structure of AlInP (001) surfaces upon exposure to water and oxygen
#!ilm_mods_00079940!#
In: Journal of materials chemistry: A: Materials for energy and sustainability, (2026), p. in press
DOI: https://doi.org/10.1039/d6ta00726k
Geitner, Robert; Dreßler, Christian:
Predicting ³¹P NMR shifts in large-scale, heterogeneous databases by gas phase DFT: impact of conformer and solvent effects
#!ilm_mods_00079196!#
In: ACS omega, vol. 11 (2026), no. 4, pp. 6773–6782
DOI: https://doi.org/10.1021/acsomega.5c13249
Hänseroth, Jonas; Flötotto, Aaron; Qaisrani, Muhammad Nawaz; Dreßler, Christian:
Fine-Tuning Unifies Foundational Machine-Learned Interatomic Potential Architectures at <i>ab initio</i> Accuracy
#!ilm_mods_00079527!#
In: The journal of physical chemistry letters, vol. 17 (2026), no. 11, pp. 3152–3162
DOI: https://doi.org/10.1021/acs.jpclett.5c03801
Flötotto, Aaron; Spetzler, Benjamin; von Stackelberg, Rose; Ziegler, Martin; Runge, Erich; Dreßler, Christian:
Large‐scale cooperative sulfur vacancy dynamics in two‐dimensional MoS2 from machine learning interatomic potentials
#!ilm_mods_00079491!#
In: Small: nano micro, vol. 22 (2026), no. 20, art. e10679
DOI: https://doi.org/10.1002/smll.202510679
Hänseroth, Jonas; Sebastiani, Daniel; Jimenez Siegert, Johnny Alexander; Scholl, Jakob; Skadell, Karl; Dreßler, Christian:
Hydroxide mobility in aqueous systems: combining ab initio accuracy with millisecond timescales
#!ilm_mods_00066087!#
In: Small: nano micro, vol. 22 (2026), no. 12, art. 2500931
DOI: https://doi.org/10.1002/smll.202500931
Ruiz Alvarado, Isaac Azahel; Dreßler, Christian; Schmidt, Wolf Gero:
Band alignment at InP/TiO2 interfaces from density-functional theory
#!ilm_mods_00032546!#
In: Journal of physics: Condensed matter, vol. 37 (2025), no. 7, art. 75001
DOI: https://doi.org/10.1088/1361-648X/ad9725
Grunert, Malte; Großmann, Max; Hänseroth, Jonas; Flötotto, Aaron; Oumard, Jules; Wolf, Johannes Laurenz; Runge, Erich; Dreßler, Christian:
Modeling complex proton transport phenomena - exploring the limits of fine-tuning and transferability of foundational machine-learned force fields
#!ilm_mods_00056055!#
In: The journal of physical chemistry: C: Energy, materials, and catalysis, vol. 129 (2025), no. 21, pp. 9662–9669
DOI: https://doi.org/10.1021/acs.jpcc.5c02064
Kirsch, Christoph; Dreßler, Christian; Sebastiani, Daniel:
Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects
#!ilm_mods_00043050!#
In: Journal of physics: Energy, vol. 7 (2025), no. 2, art. 25003
DOI: https://doi.org/10.1088/2515-7655/ada639
Hänseroth, Jonas; Dreßler, Christian:
Optimizing machine learning interatomic potentials for hydroxide transport: surprising efficiency of single-concentration training
#!ilm_mods_00068787!#
In: The journal of chemical physics: bridges a gap between journals of physics and journals of chemistry, vol. 163 (2025), no. 8, art. 84118
DOI: https://doi.org/10.1063/5.0284063
Qaisrani, Muhammad Nawaz; Kumar, Nandha; Dreßler, Christian; Gebauer, Ralph; Hassanali, Ali:
Acid base chemistry of short hydrogen bonds: a tale of Schrödinger’s cat in glutamine derived crystals
#!ilm_mods_00068438!#
In: The journal of physical chemistry letters, vol. 16 (2025), no. 33, pp. 8588–8595
DOI: https://doi.org/10.1021/acs.jpclett.5c01499
Kunze, Thomas; Dreßler, Christian; Lauer, Christian; Paul, Wolfgang; Sebastiani, Daniel:
Reverse mapping of coarse grained polyglutamine conformations from PRIME20 sampling
#!ilm_mods_00012844!#
In: ChemPhysChem: a European journal of chemical physics and physical chemistry, vol. 25 (2024), no. 9, art. e202300521
DOI: https://doi.org/10.1002/cphc.202300521
Hannappel, Thomas; Shekarabi, Sahar; Jaegermann, Wolfram; Runge, Erich; Hofmann, Jan Philipp [et al.]:
Integration of multijunction absorbers and catalysts for efficient solar-driven artificial leaf structures: a physical and materials science perspective
#!ilm_mods_00013425!#
In: Solar RRL, vol. 8 (2024), no. 11, art. 2301047
DOI: https://doi.org/10.1002/solr.202301047
Kunze, Thomas; Lauer, Christian; Dreßler, Christian; Sebastiani, Daniel:
Assignment of a physical energy scale for the dimensionless interaction energies within the PRIME20 peptide model
#!ilm_mods_00020998!#
In: ChemPhysChem: a European journal of chemical physics and physical chemistry, vol. 25 (2024), no. 24, art. e202400592
DOI: https://doi.org/10.1002/cphc.202400592
Ostheimer, David; Dreßler, Christian; Großmann, Max; Zare Pour, Mohammad Amin; Shekarabi, Sahar [et al.]:
Water vapor interaction with well-ordered GaInP(100) surfaces
#!ilm_mods_00020877!#
In: The journal of physical chemistry: C: Energy, materials, and catalysis, vol. 128 (2024), no. 46, pp. 19559–19569
DOI: https://doi.org/10.1021/acs.jpcc.4c04597
Dreßler, Christian; Hänseroth, Jonas; Sebastiani, Daniel:
Coexistence of cationic and anionic phosphate moieties in solids: unusual but not impossible
#!ilm_mods_00006280!#
In: The journal of physical chemistry letters, vol. 14 (2023), no. 32, pp. 7249–7255
DOI: https://doi.org/10.1021/acs.jpclett.3c01521
Flecken, Franziska; Knapp, Anna; Grell, Toni; Dreßler, Christian; Hanf, Schirin:
Acute bite angle POP- and PSP-type ligands and their trinuclear copper(I) complexes: Synthesis and photo-luminescence properties
#!ilm_mods_00006288!#
In: Inorganic chemistry, vol. 62 (2023), no. 32, pp. 13038–13049
DOI: https://doi.org/10.1021/acs.inorgchem.3c01865
Kunze, Thomas; Dreßler, Christian; Sebastiani, Daniel:
Secondary structure formation in hybrid synthetic/peptide polymers: insights from molecular dynamics simulations
#!ilm_mods_00002966!#
In: Macromolecular theory and simulations, vol. 32 (2023), no. 3, art. 2200070
DOI: https://doi.org/10.1002/mats.202200070
Kirsch, Christoph; Dreßler, Christian; Sebastiani, Daniel:
Atomistic diffusion pathways of lithium ions in crystalline lithium silicides from ab initio molecular dynamics simulations
#!ilm_mods_00017428!#
In: The journal of physical chemistry: C: Energy, materials, and catalysis, vol. 126 (2022), no. 29, pp. 12136–12149
DOI: https://doi.org/10.1021/acs.jpcc.2c01555
Dreßler, Christian; Sebastiani, Daniel:
Polarization energies from efficient representation of the linear density-density response function
#!ilm_mods_00017457!#
In: Advanced theory and simulations, vol. 4 (2021), no. 4, art. 2000260
DOI: https://doi.org/10.1002/adts.202000260
Peschel, Christopher; Dreßler, Christian; Sebastiani, Daniel:
Ab-initio study of hydrogen bond networks in 1,2,3-triazole phases
#!ilm_mods_00017471!#
In: Molecules: a journal of synthetic chemistry and natural product chemistry, vol. 25 (2020), no. 23, art. 5722
DOI: https://doi.org/10.3390/molecules25235722
Dreßler, Christian; Sebastiani, Daniel:
Effect of anion reorientation on proton mobility in the solid acids family CsH: YXO₄ (X = S, P, Se, y = 1, 2) from ab initio molecular dynamics simulations
#!ilm_mods_00017470!#
In: Physical chemistry, chemical physics: PCCP ; a journal of European chemical societies, vol. 22 (2020), no. 19, pp. 10738–10752
DOI: https://doi.org/10.1039/C9CP06473G
Dreßler, Christian:
Development of scale-bridging approaches for the simulation of proton conduction and intermolecular interactions: [kumulative Dissertation]
#!ilm_mods_00017476!#
Halle, 2020
DOI: https://doi.org/10.25673/35924
Dreßler, Christian; Sebastiani, Daniel:
Reduced eigensystem representation of the linear density-density response function
#!ilm_mods_00017480!#
In: International journal of quantum chemistry, vol. 120 (2020), no. 3, art. e26085
DOI: https://doi.org/10.1002/qua.26085
Dreßler, Christian; Kabbe, Gabriel; Brehm, Martin; Sebastiani, Daniel:
Dynamical matrix propagator scheme for large-scale proton dynamics simulations
#!ilm_mods_00001858!#
In: The journal of chemical physics: bridges a gap between journals of physics and journals of chemistry, vol. 152 (2020), no. 11, art. 114114
DOI: https://doi.org/10.1063/1.5140635
Dreßler, Christian; Kabbe, Gabriel; Brehm, Martin; Sebastiani, Daniel:
Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH₂PO₄ at the micrometer and microsecond scale
#!ilm_mods_00001859!#
In: The journal of chemical physics: bridges a gap between journals of physics and journals of chemistry, vol. 152 (2020), no. 16, art. 164110
DOI: https://doi.org/10.1063/5.0002167
Dreßler, Christian; Scherrer, Arne; Ahlert, Paul; Sebastiani, Daniel:
Efficient representation of the linear density-density response function
#!ilm_mods_00017493!#
In: Journal of computational chemistry : organic, inorganic, physical, biological, vol. 40 (2019), no. 31, pp. 2712–2721
DOI: https://doi.org/10.1002/jcc.26046
Wagner, Maximilian; Dreßler, Christian; Lohmann-Richters, Felix Paul; Hanus, Kevin; Sebastiani, Daniel; Varga, Aron; Abel, Bernd:
Mechanism of ion conductivity through polymer-stabilized CsH₂PO₄ nanoparticular layers from experiment and theory
#!ilm_mods_00017492!#
In: Journal of materials chemistry: A: Materials for energy and sustainability, vol. 7 (2019), no. 48, pp. 27367–27376
DOI: https://doi.org/10.1039/c9ta04275j
Ahlert, Paul; Scherrer, Arne; Dreßler, Christian; Sebastiani, Daniel:
Iterative approach for the moment representation of the density-density response function
#!ilm_mods_00017510!#
In: The European physical journal. B, Condensed matter and complex systems, vol. 91 (2018), no. 6, art. 94
DOI: https://doi.org/10.1140/epjb/e2018-90040-x
Kabbe, Gabriel; Dreßler, Christian; Sebastiani, Daniel:
Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales
#!ilm_mods_00017664!#
In: Physical chemistry, chemical physics: PCCP ; a journal of European chemical societies, vol. 19 (2017), no. 42, pp. 28604–28609
DOI: https://doi.org/10.1039/C7CP05632J
Kabbe, Gabriel; Dreßler, Christian; Sebastiani, Daniel:
Toward realistic transfer rates within the coupled molecular dynamics/lattice Monte Carlo approach
#!ilm_mods_00017622!#
In: The journal of physical chemistry: C: Energy, materials, and catalysis, vol. 120 (2016), no. 36, pp. 19905–19912
DOI: https://doi.org/10.1021/acs.jpcc.6b05821
Dreßler, Christian; Kabbe, Gabriel; Sebastiani, Daniel:
Insight from atomistic simulations of protonation dynamics at the nanoscale
#!ilm_mods_00017621!#
In: Fuel cells: from fundamentals to systems, vol. 16 (2016), no. 6, pp. 682–694
DOI: https://doi.org/10.1002/fuce.201500217
Scherrer, Arne; Dreßler, Christian; Ahlert, Paul; Sebastiani, Daniel:
Generalization of the electronic susceptibility for arbitrary molecular geometries
#!ilm_mods_00017624!#
In: The journal of chemical physics: bridges a gap between journals of physics and journals of chemistry, vol. 144 (2016), no. 14, art. 144111
DOI: https://doi.org/10.1063/1.4945372
Dreßler, Christian; Kabbe, Gabriel; Sebastiani, Daniel:
Proton conductivity in hydrogen phosphate/sulfates from a coupled molecular dynamics/lattice Monte Carlo (cMD/LMC) approach
#!ilm_mods_00017623!#
In: The journal of physical chemistry: C: Energy, materials, and catalysis, vol. 120 (2016), no. 36, pp. 19913–19922
DOI: https://doi.org/10.1021/acs.jpcc.6b05822
