Highlights

Jan Berges

Physics 16, 151 (2023)

Although a crystal is a highly ordered structure, it is never at rest: its atoms are constantly vibrating about their equilibrium positions—even down to zero temperature. Such vibrations are called phonons, and their interaction with the electrons that hold the…

Michael Fischer

Environ. Sci.: Adv. 2, 1082-1098 (2023)

The chlorinated biphenyl ether triclosan (TCS), used as a disinfectant in health care settings and in various personal care products, is an emerging organic contaminant of significant concern. Adsorption-based methods have been proposed as…

Wenbo Sun, Guozheng Fan, Tammo van der Heide, Adam McSloy, Thomas Frauenheim, and Bálint Aradi

J. Chem. Theory Comput. 19, 13 (2023)

Density functional tight binding (DFTB) is an approximate density functional based quantum chemical simulation method with low computational cost. In order to…

Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Neudecker, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon

J. Chem. Phys. 158, 164116 (2023)

We developed and implemented a method-independent, fully numerical, finite difference approach to calculating…

Marc Bostelmann, Steffen Wilksen, Frederik Lohof, and Christopher Gies

Phys. Rev. A 107, 032417 (2023)

We consider photonic arrays made from quantum emitters in optically coupled microcavities as a platform for entanglement generation. These offer a large degree of tunability with the possibility…

Monika Michaelis, Lorenzo Cupellini, Carl Mensch, Carole C. Perry, Massimo Delle Piane and Lucio Colombi Ciacchi

Chem. Sci. 14, 8483-8496 (2023)

The most advanced structure prediction methods are powerless in exploring the conformational ensemble of disordered peptides and proteins and for this…

Xuan Trung Nguyen, Katrin Winte, Daniel Timmer, Yevgeny Rakita, Davide Raffaele Ceratti, Sigalit Aharon, Muhammad Sufyan Ramzan, Caterina Cocchi, Michael Lorke, Frank Jahnke, David Cahen, Christoph Lienau & Antonietta De Sio

Nature Communications volume 14, Article number: 1047 (2023)

Coupling…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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,…

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…