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Journal of Chemical Theory and Computation|February 28, 2019
Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy FieldAmber Mace, Senja Barthel, Berend Smit
Journal of Chemical Theory and Computation|December 19, 2023
Predicting Ion Diffusion from the Shape of Potential Energy LandscapesHannes Gustafsson, Melania Kozdra, Berend Smit, et al.
The Journal of Physical Chemistry Letters|March 14, 2019
DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under PressureBenjamin Meyer, Senja Barthel, Amber Mace, et al.
Nature Communications|November 27, 2025
Thermal transport mechanisms in ZIFsXiaoqi Zhang, Senja Barthel, Yutao Li, et al.
Crystal Growth & Design|March 16, 2018
Distinguishing Metal-Organic FrameworksSenja Barthel, Eugeny V Alexandrov, Davide M Proserpio, et al.
Journal of Chemical Theory and Computation|September 3, 2025
Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline SolidsHannes Gustafsson, Fabian Schwarz, Thijs Smolders, et al.
Langmuir : the ACS Journal of Surfaces and Colloids|June 22, 2017
Accurate Characterization of the Pore Volume in Microporous Crystalline MaterialsDaniele Ongari, Peter G Boyd, Senja Barthel, et al.
ACS Central Science|March 14, 2018
Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D ZeolitesMatthew Witman, Sanliang Ling, Peter Boyd, et al.
Proceedings of the National Academy of Sciences of the United States of America|August 16, 2018
Generating carbon schwarzites via zeolite-templatingEfrem Braun, Yongjin Lee, Seyed Mohamad Moosavi, et al.
ACS Applied Materials & Interfaces|November 24, 2021
Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic FrameworksF Pelin Kinik, Andres Ortega-Guerrero, Fatmah Mish Ebrahim, et al.
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