Publications de Amber Kashan Mace

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

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Berend Smit, Daniele Ongari, Peter George Boyd, Amber Kashan Mace, Özge Kadioglu

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charge ...

2019

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

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

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

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks

Berend Smit, Efrem Daniel Braun, Rocio Mercado, Amber Kashan Mace

We examine the diffusion of methane in the metal organic frameworks M-2(dobdc) (M = Mg, Ni, Zn; dobdc(4-) = 2,5-diwddo-1,4-benzenedicarboxylate) as a function of methane loading through a combination of nuclear magnetic resonance and molecular dynamics sim ...

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

Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles

Berend Smit, Stavroula Kampouri, László Forró, Kevin Sivula, Andrzej Sienkiewicz, Fatmah Ebrahim, Nestor Guijarro Carratala, Kyriakos Stylianou, Daniele Ongari, Ngoc Tú Nguyên

Royal Society of Chemistry2018