382 citations · 639 across the 11 of their papers we have counts for
14 papers
Oxidation State Dynamics and Emerging Patterns in Magnetite
Emre Gürsoy, Gregor B. Vonbun-Feldbauer, Robert H. Meißner
Magnetite is an important mineral with many interesting applications related to its magnetic, electrical and thermal properties. Typically studied by electronic structure calculati…
Defect migration in supercrystalline nanocomposites
Dmitry Lapkin, Cong Yan, Emre Gürsoy +18
Supercrystalline nanocomposites (SCNCs) are nanostructured hybrid materials with unique emergent functional properties. Given their periodically arranged building blocks, they also…
Atomistic modeling of functionalized magnetite surfaces with oxidation states
Emre Gürsoy, Robert H. Meißner, Gregor B. Vonbun-Feldbauer
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based met…
Maximum entropy mediated liquid-to-solid nucleation and transition
Lars Dammann, Richard Kohns, Patrick Huber +1
Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the success…
Accounting for the Quantum Capacitance of Graphite in Constant Potential Molecular Dynamics Simulations
Kateryna Goloviznina, Johann Fleischhaker, Tobias Binninger +6
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, therm…
Deformation Dynamics of Nanopores upon Water Imbibition
Juan Sanchez, Lars Dammann, Laura Gallardo +5
Capillarity-driven transport in nanoporous solids is widespread in nature and crucial for modern liquid-infused engineering materials. During imbibition, curved menisci driven by h…
Water, not salt, causes most of the Seebeck effect of nonisothermal aqueous electrolytes
Ole Nickel, Ludwig J. V. Ahrens-Iwers, Robert H. Meißner +1
When two electrolyte-immersed electrodes have different temperatures, a voltage can be measured between them. This electrolyte Seebeck effect is usually explained by cations a…
ELECTRODE: An electrochemistry package for atomistic simulations
Ludwig J. V. Ahrens-Iwers, Mathijs Janssen, Shern R. Tee +1
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been succ…
Osmotic transport at the aqueous graphene and hBN interfaces: scaling laws from a unified, first principles description
Laurent Joly, Robert H. Meißner, Marcella Iannuzzi +1
Osmotic transport in nanoconfined aqueous electrolytes provides new venues for water desalination and "blue energy" harvesting; the osmotic response of nanofluidic systems is contr…
How water wets and self-hydrophilizes nanopatterns of physisorbed hydrocarbons
Diego Diaz, Ole Nickel, Nicolas Moraga +8
Weakly bound, physisorbed hydrocarbons could in principle provide a similar water-repellency as obtained by chemisorption of strongly bound hydrophobic molecules at surfaces. Here…
Molecular simulation of thermosetting polymer hardening: reactive events enabled by controlled topology transfer
Robert H. Meißner, Julian Konrad, Benjamin Boll +2
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with…
Electrical Double Layer Capacitance of Curved Graphite Electrodes
Jannes Seebeck, Peter Schiffels, Sabine Schweizer +2
To improve the understanding of the relation between electrode curvature and energy storage mechanisms, a systematic investigation of the correlation between convex and concave ele…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…
Recognizing Local and Global Structural Motifs at the Atomic Scale
Piero Gasparotto, Robert Horst Meißner, Michele Ceriotti
Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions…