Dynamical properties of organo lead-halide perovskites and their interfaces to titania: insights from Density Functional Theory

by Niall J. English
Published 2020-03-01

Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional

by Niall J. English
Published 2015-08-01

Diffusivity and Mobility of Adsorbed Water Layers at TiO2 Rutile and Anatase Interfaces

by Niall J. English
Published 2015-12-01

Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms

by Niall J. English
Published 2013-06-01

Molecular Simulation of Crystallisation in External Electric Fields: A Review

by Niall J. English
Published 2021-03-01

Perspectives on Hydrate Thermal Conductivity

by Niall J. English, John S. Tse
Published 2010-12-01

Intra-Cage Structure, Vibrations and Tetrahedral-Site Hopping of H₂ and D₂ in Doubly-Occupied 5¹²6⁴ Cages in sII Clathrate Hydrates from...

by Niall J. English, Christian J. Burnham
Published 2021-12-01

A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums

by Christian J. Burnham, Niall J. English
Published 2019-12-01

Vibrational Study of Iodide-Based Room-Temperature Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-Cell Applications from Ab-Initio B...

by Yogeshwaran Krishnan, Aaron Byrne, Niall J. English
Published 2018-09-01

Hydrogen Storage in Propane-Hydrate: Theoretical and Experimental Study

by Mohammad Reza Ghaani, Satoshi Takeya, Niall J. English
Published 2020-12-01

Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms

by Christian R. Trott, Nicola Varini, Niall J. English
Published 2012-09-01

In Situ Synchrotron X-ray Diffraction Studies of Hydrogen-Desorption Properties of 2LiBH₄–Mg₂FeH₆ Composite

by Mohammad R. Ghaani, Michele Catti, Niall J. English
Published 2021-08-01

The Importance of Precursors and Modification Groups of Aerogels in CO₂ Capture

by Leila Keshavarz, Mohammad Reza Ghaani, Niall J. English
Published 2021-08-01

A Review of Reactor Designs for Hydrogen Storage in Clathrate Hydrates

by Mohammad Reza Ghaani, Judith M. Schicks, Niall J. English
Published 2021-01-01

Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory

by Pralok K. Samanta, Christian J. Burnham, Niall J. English
Published 2020-01-01

Hydrogen Intramolecular Stretch Redshift in the Electrostatic Environment of Type II Clathrate Hydrates from Schrödinger Equation Treatment

by Christian J. Burnham, Zdenek Futera, Zlatko Bačić, Niall J. English
Published 2020-11-01

Hydrogen Inter-Cage Hopping and Cage Occupancies inside Hydrogen Hydrate: Molecular-Dynamics Analysis

by Yogeshwaran Krishnan, Mohammad Reza Ghaani, Arnaud Desmedt, Niall J. English
Published 2021-12-01

In Situ Formation of Metal Hydrides Inside Carbon Aerogel Frameworks for Hydrogen Storage Applications

by Mohammad Reza Ghaani, Mahdi Alam, Michele Catti, Niall J. English
Published 2020-06-01

Understanding the interface between silicon-based materials and water: Molecular-dynamics exploration of infrared spectra

by José A. Martinez-Gonzalez, Niall J. English, Aoife A. Gowen
Published 2017-11-01

Mechanisms of Iodide–Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration

by Aaron Byrne, Eduardo M. Bringa, Mario G. Del Pópolo, Jorge J. Kohanoff, Vanesa Galassi, Niall J. English
Published 2019-03-01