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Machine learning based approach for solving atomic structures of nanomaterials combining pair distribution functions with density functional theory

Magnus Kløve, Sanna Sommer, Bo B. Iversen, Bjørk Hammer and Wilke Dononelli

Adv. Mater. 2023, 2208220

Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or…

Numerical simulation of shrinkage and deformation during sintering in metal binder jetting with experimental validation

Shahrooz Sadeghi Borujeni, Anwar Shad, Kiranmayi Abburi Venkata, Nico Günther, Vasily Ploshikhin

Materials and Design 216(5):110490 (2022)

Sintering, as a post-processing step in metal binder jetting (MBJ), often results in distortion. Numerical simulations can predict sintering distortion and…

Moiré-Bose-Hubbard model for interlayer excitons in twisted transition metal dichalcogenide heterostructures

Niclas Götting, Frederik Lohof, and Christopher Gies

Phys. Rev. B 105, 165419 (2022)

In bilayers of semiconducting transition metal dichalcogenides, the twist angle between layers can be used to introduce a highly regular periodic potential modulation on a length scale that is large compared to…

Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?

Chieh-Min Hsieh, Björn Grabbet, Felix Zeller, Sanna Benter, Tarek Scheele, Norman Sieroka, Tim Neudecker

ChemPhysChem e202200414 (2022)

When calculating structural or spectroscopic properties of molecular crystals, the question arises whether it is sufficient to simulate only a single molecule or…

Atomically Thin van der Waals Semiconductors—A Theoretical Perspective

Christopher Gies, Alexander Steinhoff

Laser Photonics Rev. 15, 2000482 (2021)

2D semiconductors and their heterostructures have developed into a flourishing research field. A more or less simultaneous start of experimental and theoretical developments has led to continuous advancements in both…

Implementation of the Marangoni effect in an open-source software environment and the influence of surface tension modeling in the mushy region in laser powder bed fusion (LPBF)

Florian Wirth, Teresa Tonn, Markus Schöberl, Stefan Hermann, Hannes Birkhofer and Vasily Ploshikhin

Modelling Simul. Mater. Sci. Eng. 30, 034001 (2022)

Tangential surface tension forces on a gas–liquid interface due to surface tension gradients have been implemented in the computational fluid…

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Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials

Vladimir Lipp, Victor Tkachenko, Michal Stransky, Bálint Aradi, Thomas Frauenheim & Beata Ziaja

Scientific Reports 12, 1551 (2022)

Intense X-ray pulses from free-electron lasers can trigger ultrafast electronic, structural and magnetic transitions in solid materials, within a material volume which…

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Elucidating the Germanium Distribution in ITQ-13 Zeolites by Density Functional Theory

Michael Fischer, Carlos Bornes, Luís Mafra, João Rocha

Chem.Eur. J. 28, e2021042 (2022)

ITQ-13 is a medium-pore zeolite that can be prepared in all-silica form and as silicogermanate with Si/Ge ratios as low as 3. Usually synthesised in the presence of fluoride, ITQ-13 is among the very few…

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Electron Dynamics in a Two-Dimensional Nanobubble: A Two-Level System Based on Spatial Density

Roberto Rosati, Frank Lengers, Christian Carmesin, Matthias Florian, Tilmann Kuhn, Frank Jahnke, Michael Lorke, and Doris E. Reiter

Nano Lett. 21, 9896–9902 (2021)

Nanobubbles formed in monolayers of transition metal dichalcogenides (TMDCs) on top of a substrate feature localized potentials in…

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Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species

Tim Stauch, Brad Ganoe, Jonathan Wong, Joonho Lee, Adam Rettig, Jiashu Liang, Jie Li, Evgeny Epifanovsky, Teresa Head-Gordon & Martin Head-Gordon

Molecular Physics 119, e1990426 (2021)

Magnetic properties of molecules such as magnetisabilities represent second-order derivatives of the energy with…

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Lessons from a Challenging System: Accurate Adsorption Free Energies at the Amino Acid/ZnO Interface

Monika Michaelis, Massimo Delle Piane, Dirk Rothenstein, Carole C. Perry, and Lucio Colombi Ciacchi

J. Chem. Theory Comput. 17, 4420–4434 (2021)

We undertake steps to overcome four challenges that have hindered the understanding of ZnO/biomolecule interfaces at the atomic scale: parametrization of…

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The role of chalcogen vacancies for atomic defect emission in MoS2

Elmar Mitterreiter, Bruno Schuler, Ana Micevic, Daniel Hernangómez-Pérez, Katja Barthelmi, Katherine A. Cochrane, Jonas Kiemle, Florian Sigger, Julian Klein, Edward Wong, Edward S. Barnard, Kenji Watanabe, Takashi Taniguchi, Michael Lorke, Frank Jahnke, Johnathan J. Finley, Adam M. Schwartzberg,…

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Water Reactions on Reconstructed Rutile TiO2: A Density Functional Theory/Density Functional Tight Binding Approach

Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi, Bálint Aradi, Thomas Frauenheim, and Susan Köppen

J. Phys. Chem. C 125, 13234–13246 (2021)

Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modeling techniques…

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Bright Electrically Controllable Quantum-Dot-MoleculeDevices Fabricated by In Situ Electron-Beam Lithography

Johannes Schall, Marielle Deconinck, Nikolai Bart, Matthias Florian, Martin von Helversen, Christian Dangel, Ronny Schmidt, Lucas Bremer, Frederik Bopp, Isabell Hüllen, Christopher Gies, Dirk Reuter, Andreas D. Wieck, Sven Rodt, Jonathan J. Finley, Frank Jahnke, Arne Ludwig, Stephan Reitzenstein