All Outputs (83)

Machine learning insights into predicting biogas separation in metal-organic frameworks (2024)
Journal Article

Breakthroughs in efficient use of biogas fuel depend on successful separation of carbon dioxide/methane streams and identification of appropriate separation materials. In this work, machine learning models are trained to predict biogas separation pro... Read More about Machine learning insights into predicting biogas separation in metal-organic frameworks.

Strain-modulated defect engineering of two-dimensional materials (2024)
Journal Article

Strain- and defect-engineering are two powerful approaches to tailor the opto-electronic properties of two-dimensional (2D) materials, but the relationship between applied mechanical strain and behavior of defects in these systems remains elusive. Us... Read More about Strain-modulated defect engineering of two-dimensional materials.

Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks (2024)
Journal Article

Knowledge of the atomic structure of layer-stacked two-dimensional conjugated metal–organic frameworks (2D c-MOFs) is an essential prerequisite for establishing their structure–property correlation. For this, atomic resolution imaging is often the me... Read More about Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks.

The significance of multipole interactions for the stability of regular structures composed from charged particles. (2024)
Journal Article

Identifying the forces responsible for stabilising binary particle lattices is key to the controlled fabrication of many new materials. Experiments have shown that the presence of charge can be integral to the formation of ordered arrays; however, a... Read More about The significance of multipole interactions for the stability of regular structures composed from charged particles..

Do Residual Solvent Molecules Always Hinder Gas Sorption in Metal-Organic Frameworks? (2023)
Journal Article

The nature and magnitude of effects of residual solvent on gas uptake and selectivity in metal-organic frameworks (MOFs) have been systematically studied using high-throughput Monte Carlo simulations in the Grand Canonical ensemble. We focus on the u... Read More about Do Residual Solvent Molecules Always Hinder Gas Sorption in Metal-Organic Frameworks?.

Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions (2023)
Journal Article

The electronic structure of metal–organic frameworks (MOFs) containing transition metal (TM) ions represents a significant and largely unresolved computational challenge due to limited solutions to the quantitative description of low-energy excitatio... Read More about Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions.

Chemical Kinetics of Metal Single Atom and Nanocluster Formation on Surfaces: An Example of Pt on Hexagonal Boron Nitride (2023)
Journal Article

The production of atomically dispersed metal catalysts remains a significant challenge in the field of heterogeneous catalysis due to coexistence with continuously packed sites such as nanoclusters and nanoparticles. This work presents a comprehensiv... Read More about Chemical Kinetics of Metal Single Atom and Nanocluster Formation on Surfaces: An Example of Pt on Hexagonal Boron Nitride.

Recent Developments in the Methods and Applications of Electrostatic Theory (2023)
Journal Article

The review improves our understanding of how electrostatic interactions in the electrolyte, gas phase, and on surfaces can drive the fragmentation and assembly of particles. This is achieved through the overview of our advanced theoretical and comput... Read More about Recent Developments in the Methods and Applications of Electrostatic Theory.

Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode (2023)
Journal Article

Monolayers of free base phthalocyanine (H2Pc) are grown on monolayer and few-layer exfoliated flakes of hexagonal boron nitride (hBN) which are subsequently integrated into a van der Waals tunnel diode. This heterostructure consists of two thin hBN f... Read More about Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode.

Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework (2022)
Journal Article

We derive a rigorous analytical formalism and propose a numerical method for the quantitative evaluation of the electrostatic interactions between dielectric particles in an external electric field. This formalism also allows for inhomogeneous charge... Read More about Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework.

Effective hamiltonian of crystal field method for periodic systems containing transition metals (2022)
Journal Article

Effective Hamiltonian of Crystal Field (EHCF) is a hybrid quantum chemical method originally developed for an accurate treatment of highly correlated d-shells in molecular complexes of transition metals. In the present work, we generalise the EHCF me... Read More about Effective hamiltonian of crystal field method for periodic systems containing transition metals.

Announcing the Winner of the Inaugural Nano Letters Seed Grant Program, East Asia Region (2022)
Journal Article

Probing Graphene Defect Kinetics at Millisecond Time Resolution Using Direct Detection and Machine Learning (2022)
Journal Article

Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks (2022)
Journal Article

This study shows that a range of separation applications for the MFM family of metal-organic frameworks (MOFs) can be expanded to include effective separations of Xe/Kr binary gas mixtures. The MFM family of copper paddlewheel-based, isoreticular MOF... Read More about Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks.

Designing stable binary endohedral fullerene lattices (2022)
Journal Article

Nanoparticle lattices and endohedral fullerenes have both been identified as potential building blocks for future electronic, magnetic and optical devices; here it is proposed that it could be possible to combine those concepts and design stable nano... Read More about Designing stable binary endohedral fullerene lattices.

Theory and modelling: general discussion (2021)
Journal Article

The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere (2021)
Journal Article

Agglomeration of charged ice and dust particles in the mesosphere and lower thermosphere is studied using a classical electrostatic approach, which is extended to capture the induced polarisation of surface charge. Collision outcomes are predicted wh... Read More about The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere.

A high-throughput screening of metal–organic framework based membranes for biogas upgrading (2021)
Journal Article

Applications of biomethane as a source of renewable energy and transport fuel rely heavily on successful implementation of purification methods capable of removing undesirable impurities from biogas and increasing its calorific content. Metal–organic... Read More about A high-throughput screening of metal–organic framework based membranes for biogas upgrading.

Selective Gas Uptake and Rotational Dynamics in a (3,24)-Connected Metal–Organic Framework Material (2021)
Journal Article

The desolvated (3,24)-connected metal-organic framework (MOF) material, MFM-160a, [Cu3(L)(H2O)3] [H6L = 1,3,5-triazine-2,4,6-tris(aminophenyl-4-isophthalic acid)] exhibits excellent high pressure uptake of CO2 (110 wt% at 20 bar, 298 K) and highly se... Read More about Selective Gas Uptake and Rotational Dynamics in a (3,24)-Connected Metal–Organic Framework Material.

Fission gas released from molten salt reactor fuel: the case of noble gas short life radioisotopes for radiopharmaceutical application (2021)
Journal Article

The present study explores the potential of fission gas (Kr and Xe short life radioisotopes) released from a molten salt reactor, the separation of these noble gases using specific absorbents under well fixed conditions and the utilisation of these r... Read More about Fission gas released from molten salt reactor fuel: the case of noble gas short life radioisotopes for radiopharmaceutical application.