Publications de Senja Dominique Barthel

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

Ivano Tavernelli, Gloria Capano, Berend Smit, Senja Dominique Barthel, Maria Fumanal Quintana

Metal–organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of potential linkers and nodes that can be chosen for their synthesis. Their tunability ha ...

Royal Society of Chemistry2020

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Berend Smit, Senja Dominique Barthel, Amber Kashan Mace, Benjamin André René Meyer

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

2019

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be ...

2019

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

Berend Smit, Senja Dominique Barthel, Matthew David Witman, Peter George Boyd

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made ...

2018

Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating

Seyedmohamad Moosavi, Berend Smit, Yongjin Lee, Senja Dominique Barthel, Efrem Daniel Braun, Rocio Mercado

AMER CHEMICAL SOC2018

Distinguishing Metal-Organic Frameworks

Berend Smit, Senja Dominique Barthel

2018

Generating carbon schwarzites via zeolite-templating

Seyedmohamad Moosavi, Berend Smit, Yongjin Lee, Senja Dominique Barthel, Efrem Daniel Braun, Rocio Mercado

National Academy of Sciences2018

High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

Kathryn Hess Bellwald, Seyedmohamad Moosavi, Berend Smit, Pawel Tadeusz Dlotko, Yongjin Lee, Senja Dominique Barthel

2018

Quantifying similarity of pore-geometry in nanoporous materials

Kathryn Hess Bellwald, Berend Smit, Pawel Tadeusz Dlotko, Yongjin Lee, Senja Dominique Barthel

In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by orders of magnitud ...

Nature Publishing Group2017

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Berend Smit, Daniele Ongari, Senja Dominique Barthel, Matthew David Witman, Peter George Boyd

Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accurac ...

American Chemical Society2017

On chirality of toroidal embeddings of polyhedral graphs

Senja Dominique Barthel

We investigate properties of spatial graphs on the standard torus. It is known that nontrivial embeddings of planar graphs in the torus contain a nontrivial knot or a non-split link due to [2, 3]. Building on this and using the chirality of torus knots and ...

World Scientific Publishing2017