Publications by Peter George Boyd

Reply to "Inconsistencies in the specific nucleobase pairing motif prone to photodimerization in a MOF nanoreactor"

Berend Smit, Dominik Józef Kubicki, David Lyndon Emsley, Samantha Lynn Anderson, Kyriakos Stylianou, Peter George Boyd, Andrzej Gladysiak, Ngoc Tú Nguyên

Nature Portfolio2022

Understanding the diversity of the metal-organic framework ecosystem

Seyedmohamad Moosavi, Berend Smit, Yongjin Lee, Daniele Ongari, Peter George Boyd, Kevin Maik Jablonka

Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over 500,000 predicted. This raises the question whether a new experimental or predicted s ...

Nature Research2020

Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor

Berend Smit, Dominik Józef Kubicki, David Lyndon Emsley, Samantha Lynn Anderson, Kyriakos Stylianou, Peter George Boyd, Andrzej Gladysiak, Ngoc Tú Nguyên

Biologically derived metal-organic frameworks (bio-MOFs) are of great importance as they can be used as models for bio-mimicking and in catalysis, allowing us to gain insights into how large biological molecules function. Through rational design, here we r ...

Nature Research2019

Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

Seyedmohamad Moosavi, Berend Smit, Kyriakos Stylianou, Peter George Boyd, Andrzej Gladysiak, Christopher Patrick Ireland, Arunraj Chidambaram, Pascal Alexander Schouwink, Enrique Garcia Diez, Susana Garcia Lopez

Limiting the increase of CO2 in the atmosphere is one of the largest challenges of our generation(1). Because carbon capture and storage is one of the few viable technologies that can mitigate current CO2 emissions(2), much effort is focused on developing ...

2019

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

Selective adsorption of carbon dioxide by a metal-organic framework

Berend Smit, Kyriakos Stylianou, Peter George Boyd, Arunraj Chidambaram

The present invention relates to the removal of carbon dioxide from gases. More particularly, the invention relates to the use of metal-organic frameworks for a selective adsorption of carbon dioxide from a gas. Further, the invention relates to a method f ...

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

Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

Seyedmohamad Moosavi, Berend Smit, Peter George Boyd

2018

Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal-Organic Frameworks

Berend Smit, Samantha Lynn Anderson, Kyriakos Stylianou, Peter George Boyd, Andrzej Gladysiak, Ngoc Tú Nguyên

2018

Text Mining Metal-Organic Framework Papers

Berend Smit, Peter George Boyd

2018

Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility

Seyedmohamad Moosavi, Berend Smit, Kyriakos Stylianou, Daniele Ongari, Peter George Boyd, Andrzej Gladysiak, Arunraj Chidambaram, Kathryn Suzanne Deeg, Kaili Yee Ordiz

In this work, we report the synthesis of SION-8, a novel metal-organic framework (MOF) based on Ca(II) and a tetracarboxylate ligand TBAPy(4-) endowed with two chemically distinct types of pores characterized by their hydrophobic and hydrophilic properties ...

2018

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Berend Smit, Sudabeh Jawahery, Matthew David Witman, Peter George Boyd

For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation ...

2017

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

Seyedmohamad Moosavi, Berend Smit, Matthew David Witman, Peter George Boyd

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bul ...

2017

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

Computational development of the nanoporous materials genome

Berend Smit, Yongjin Lee, Peter George Boyd

There is currently a push towards big data and data mining in materials research to accelerate discovery. Zeolites, metal-organic frameworks and other related crystalline porous materials are not immune to this phenomenon, as evidenced by the proliferation ...

Nature Publishing Group2017

Formation pathways of metal–organic frameworks proceeding through partial dissolution of the metastable phase

Pascal Miéville, Berend Smit, Samantha Lynn Anderson, Kyriakos Stylianou, Davide Tiana, Peter George Boyd, Andrzej Gladysiak, Christopher Patrick Ireland, Pascal Alexander Schouwink

2017