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List of works by David Quigley

A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates

Automated effective band structures for defective and mismatched supercells

scientific article published on 01 December 2014

Communication: On the stability of ice 0, ice i, and Ih

scientific article published on 01 October 2014

Communication: Thermodynamics of stacking disorder in ice nuclei

scientific article published on 01 September 2014

Computational techniques at the organic-inorganic interface in biomineralization

scientific article published on 22 October 2008

Constant pressure Langevin dynamics: theory and application

article

Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite−Water Interface

article published in 2010

Effect of oxygen and nitrogen functionalization on the physical and electronic structure of graphene

Electronic Structure Control of Sub-nanometer 1D SnTe via Nanostructuring within Single-Walled Carbon Nanotubes ⬇️

scientific article published on 25 May 2018

Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N

Encapsulated nanowires: Boosting electronic transport in carbon nanotubes ⬇️

scholarly article in Physical Review B, vol. 95 no. 12, March 2017

Enhancement of island size by dynamic substrate disorder in simulations of graphene growth

scientific article published on 20 May 2016

Exploring the influence of organic species on pre- and post-nucleation calcium carbonate

article

Folding kinetics of a polymer

scientific article published on 27 March 2012

Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization

scientific article published in June 2008

Gas hydrate nucleation and cage formation at a water/methane interface

article

How does an amorphous surface influence molecular binding?--ovocleidin-17 and amorphous calcium carbonate

scientific article published in July 2015

Langevin dynamics in constant pressure extended systems.

scientific article

Lattice-switching Monte Carlo method for crystals of flexible molecules

scientific article published on 19 December 2014

Metadynamics simulations of calcite crystallization on self-assembled monolayers

scientific article published in September 2009

Metadynamics simulations of ice nucleation and growth

scientific article published on 01 April 2008

NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates

article

New insight into the stability of CaCO3 surfaces and nanoparticles via molecular simulation

scientific article published on 20 June 2014

Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways

scientific article

Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates

scientific article published on 15 September 2015

Phase behavior of a three-dimensional core-softened model system

scientific article published on 21 June 2005

Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches

scholarly article by Jamie M. Wynn et al published 26 December 2017 in Physical Review Materials

Progression of phase behavior for a sequence of model core-softened potentials

scientific article published on 13 December 2005

Protein binding on stepped calcite surfaces: simulations of ovocleidin-17 on calcite {31.16} and {31.8}

article

Sampling the structure of calcium carbonate nanoparticles with metadynamics ⬇️

scientific article published on January 28, 2011

Simulations of Ovocleidin-17 Binding to Calcite Surfaces and Its Implications for Eggshell Formation

Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated Inside Ultranarrow, Single-Walled Carbon Nanotubes. ⬇️

scientific article

Solid-liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method

scientific article published in February 2017

Stable prenucleation mineral clusters are liquid-like ionic polymers

scientific article published on 20 December 2011

Structural Control of Crystal Nuclei by an Eggshell Protein

article

Testing the transferability of a coarse-grained model to intrinsically disordered proteins

scientific article published on 12 November 2015

The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice

scientific article published on 01 October 2019

Understanding the impact of ammonium ion substitutions on heterogeneous ice nucleation

scientific article published in 2024

Zeroing in on ice

scientific article published on 01 July 2014

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