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Papers matching “geometry optimization” 5

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YetAnotherSimulationSuite.jl: An Atomic Simulation Suite in Julia
2025 The Journal of Open Source Software article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

Brian C. Ferrari

0

citations
Why device design is crucial for membrane adsorbers
2021 Journal of Chromatography Open article Chemistry Analytical Chemistry and Chromatography Open access

Franziska Hagemann, Denis Wypysek, Kristina Baitalow, Patrick Adametz, Volkmar Thom, Matthias Weßling

30

citations
A photoswitchable strapped calix[4]pyrrole receptor: highly effective chloride binding and release
2021 Chemical Science article Chemistry Supramolecular Chemistry and Complexes Open access

David Villarón, Maxime A. Siegler, Sander J. Wezenberg

49

citations
Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach
2022 The Journal of Physical Chemistry C article Chemistry Metal-Organic Frameworks: Synthesis and Applications Open access

Michelle Ernst, Tomasz Porȩba, Lars Gnägi, Ganna Gryn’ova

11

citations
Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival
2025 Journal of Applied Crystallography article Chemistry Crystal structures of chemical compounds Open access

Florian Meurer, Maximilian Schimpf, Birgit Hischa, Christoph Hennig, Julia Rehbein, Florian Kleemiss, +1 more

2

citations

5 results