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List of works by Julian D Gale

A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination

scientific article published on 04 November 2021

A general forcefield for accurate phonon properties of metal-organic frameworks ⬇️

scientific article published on 12 October 2016

A reactive force field for aqueous-calcium carbonate systems

A software tool for the topological and geometrical characterization of three-dimensional frameworks

article

A theoretical study of native acceptors in

Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)

scientific article published on 01 May 2006

Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories ⬇️

scientific article published on July 18, 2011

Adsorption energetics of potassium sulfate dye inclusion crystals

An interatomic potential study of the properties of gallium nitride

scholarly article by Peter Zapol et al published 3 November 1997 in Journal of Physics: Condensed Matter

Assisted Desolvation as a Key Kinetic Step for Crystal Growth

article by Stefano Piana et al published October 2006 in Journal of the American Chemical Society

Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology

scientific article published on 3 August 2005

Atomic scale modelling of the cores of dislocations in complex materials part 2: applications

scientific article published on 3 August 2005

Atomistic modelling of gibbsite: surface structure and morphology

article published in 2000

Atomistic theory and simulation of the morphology and structure of ionic nanoparticles ⬇️

scientific article published on 05 December 2011

Calcium carbonate polyamorphism and its role in biomineralization: how many amorphous calcium carbonates are there?

scientific article

Calculations of the Evolution of the Ca L<sub>23</sub> Fine Structure in Amorphous Calcium Carbonate

scientific article published in 2022

Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?

scientific article published on 23 November 2016

Comparison of embedded atom method potentials for small aluminium cluster simulations ⬇️

scientific article published on March 18, 2009

Computer simulation of zeolites and pillared clays

doctoral thesis by Julian David Gale

Defect interactions and ionic transport in scandia stabilized zirconia

scientific article published on 22 April 2009

Development of accurate force fields for the simulation of biomineralization

scientific article published in January 2013

Entropy Drives Calcium Carbonate Ion Association

scientific article published on 19 August 2016

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

article

Framework Stability of Nanoporous Inorganic Structures upon Template Extraction and Calcination: A Theoretical Study of Gallophosphate Polymorphs

scientific article published on 01 February 2002

Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66 ⬇️

scientific article

Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture

scientific article published on 24 May 2019

Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations

scientific article published on 01 May 2001

Introducing the crystalline phase of dicalcium phosphate monohydrate

scientific article published on 24 March 2020

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

scientific article published on 07 April 2020

Many-Body Potential for Point Defect Clusters in Fe-C Alloys

scientific article published in Physical Review Letters

Microscopic evidence for liquid-liquid separation in supersaturated CaCO3 solutions.

scientific article published in August 2013

Origin of the negative thermal expansion in and

article published in 1996

Oxygen spectroscopy and polarization-dependent imaging contrast (PIC)-mapping of calcium carbonate minerals and biominerals

scientific article

Pre-nucleation clusters as solute precursors in crystallisation

scientific article published on 23 January 2014

Predicting crystal growth via a unified kinetic three-dimensional partition model

scientific article published on 3 April 2017

Predicting the structure of screw dislocations in nanoporous materials

scientific article published on 07 September 2004

Prediction of novel alloy phases of Al with Sc or Ta.

scientific article published on 7 May 2015

Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach

scientific article published on 3 August 2011

Simulating micrometre-scale crystal growth from solution

scientific article published in November 2005

Simulating the Dissolution and Growth of Zeolite Beta C

scientific article published on 01 February 2005

Stable prenucleation mineral clusters are liquid-like ionic polymers

scientific article published on 20 December 2011

Subsolidus phase relations in Ca2Mo2O8–NaEuMo2O8-powellite solid solution predicted from static lattice energy calculations and Monte Carlo simulations

article

Surface modification induced enhanced CO2 sorption in cucurbit[6]uril, an organic porous material

scientific article published on 13 September 2017

Synthesis, structural, and photophysical investigation of diimine triscarbonyl Re(I) tetrazolato complexes

scientific article published on 26 January 2011

The SIESTA method for ab initio order-N materials simulation

article published in 2002

The controlled disassembly of mesostructured perovskites as an avenue to fabricating high performance nanohybrid catalysts

scientific article published on 25 May 2017

The interaction of dolomite surfaces with metal impurities: a computer simulation study

scientific article published on 17 October 2005

The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium.

scientific article

Theoretical and experimental investigations on the morphology of pharmaceutical crystals

scientific article

Uncovering the Atomistic Mechanism for Calcite Step Growth

scientific article published on 13 April 2017

Understanding the barriers to crystal growth: dynamical simulation of the dissolution and growth of urea from aqueous solution

scientific article published in February 2005

Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces

scientific article published on 21 March 2014

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate ⬇️

scientific article published on November 19, 2010

Wetting Properties of the CO2-Water-Calcite System via Molecular Simulations: Shape and Size Effects

scientific article published on 03 December 2019

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