The Library
Browse by Warwick Author
Up a level |
Number of items: 69.
Journal Article
Blow, Katarina E., Whale, Thomas F., Quigley, David and Sosso, Gabriele C. (2024) Understanding the impact of ammonium ion substitutions on heterogeneous ice nucleation. Faraday Discussions, 249 (249). pp. 114-132. doi:10.1039/d3fd00097d ISSN 1364-5498.
Blow, Katarina E., Tribello, Gareth A., Sosso, Gabriele C. and Quigley, David (2023) Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation. The Journal of Chemical Physics, 158 (22). 224102 . doi:10.1063/5.0152343 ISSN 1089-7690.
Mandal, Dipanjan and Quigley, David (2022) Kinetic control of competing nuclei in a dimer lattice-gas model. The Journal of Chemical Physics, 157 (21). 214501. doi:10.1063/5.0120483 ISSN 0021-9606.
Mandal, Dipanjan and Quigley, David (2021) Nucleation rate in the two dimensional Ising model in the presence of random impurities. Soft Matter, 17 (38). pp. 8642-8650. doi:10.1039/d1sm01172c ISSN 1744-6848.
Kashtiban, Reza J., Burdanova, Maria G., Vasylenko, Andrij, Wynn, Jamie, Meideros, Paulo V. C., Ramasse, Quentin, Morris, Andrew J., Quigley, David, Lloyd-Hughes, James and Sloan, Jeremy (2021) Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes : impact on optical properties. ACS Nano, 15 (8). pp. 13389-13398. doi:10.1021/acsnano.1c03705
Blow, Katarina E., Quigley, David and Sosso, Gabriele C. (2021) The seven deadly sins : when computing crystal nucleation rates, the devil is in the details. The Journal of Chemical Physics, 155 (4). doi:10.1063/5.0055248 ISSN 0021-9606.
Khan, Aiman, Quigley, David, Marcus, Max, Thyrhaug, Erling and Datta, Animesh (2021) Model-independent simulation complexity of complex quantum dynamics. Physical Review Letters, 126 (15). 150402. doi:10.1103/PhysRevLett.126.150402 ISSN 0031-9007.
Buxton, Samuel J., Quigley, David and Habershon, Scott (2019) The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. The Journal of Chemical Physics, 151 (14). 144503. doi:10.1063/1.5123992 ISSN 0021-9606.
Vasylenko, Andrij, Marks, Samuel R., Wynn, Jamie M., Medeiros, Paulo V. C., Ramasse, Quentin M., Morris, Andrew J., Sloan, Jeremy and Quigley, David (2018) Electronic structure control of sub-nanometer 1D SnTe via nanostructuring within single-walled carbon nanotubes. ACS Nano, 12 (6). pp. 6023-6031. doi:10.1021/acsnano.8b02261 ISSN 1936-0851.
Zimmermann, Nils. E. R., Vorselaars, Bart, Espinosa, Jorge R., Quigley, David, Smith, William R., Sanz, Eduardo, Vega, Carlos and Peters, Baron (2018) NaCl nucleation from brine in seeded simulations : sources of uncertainty in rate estimates. The Journal of Chemical Physics, 148 (22). 222838. doi:10.1063/1.5024009 ISSN 0021-9606.
Saiz-BretΓn, Marta, Malyshev, A.V., DomΓnguez-Adame, F., Quigley, David and RΓΆmer, Rudolf A. (2018) Lattice thermal conductivity of graphene nanostructures. Carbon, 127 . pp. 64-69. doi:10.1016/j.carbon.2017.10.048 ISSN 0008-6223.
Rutter, Gil, Brown, Aaron Hugh, Quigley, D.R. (David R.), Walsh, Tiffany R. and Allen, M. P. (2018) Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N. Molecular Simulation, 44 (6). pp. 463-469. doi:10.1080/08927022.2017.1405158 ISSN 0892-7022.
Wynn, Jamie M., Medeiros, Paulo V. C., Vasylenko, Andrij, Sloan, Jeremy, Quigley, David and Morris, Andrew J. (2017) Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches. Physical Review Materials, 1 (7). 073001(R). doi:10.1103/PhysRevMaterials.1.073001 ISSN 2475-9953.
Medeiros, Paulo V. C., Marks, Samuel R., Wynn, Jamie M., Vasylenko, Andrij, Ramasse, Quentin M., Quigley, David, Sloan, Jeremy and Morris, Andrew J. (2017) Single-atom scale structural selectivity in Te nanowires encapsulated inside ultranarrow, single-walled carbon nanotubes. ACS Nano, 11 (6). pp. 6178-6185. doi:10.1021/acsnano.7b02225 ISSN 1936-0851.
Vasylenko, Andrij, Wynn, Jamie, Medeiros, Paulo V. C., Morris, Andrew J., Sloan, Jeremy and Quigley, David (2017) Encapsulated nanowires : boosting electronic transport in carbon nanotubes. Physical Review B (Condensed Matter and Materials Physics), 95 (12). 121408(R). doi:10.1103/PhysRevB.95.121408 ISSN 1098-0121.
Ambler, Michael, Vorselaars, Bart, Allen, M. P. and Quigley, David (2017) Solidβliquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method. The Journal of Chemical Physics, 146 (7). 074701. doi:10.1063/1.4975776 ISSN 0021-9606.
Lifanov, Yuri, Vorselaars, Bart and Quigley, David (2016) Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways. The Journal of Chemical Physics, 145 (21). pp. 1-12. 211912. doi:10.1063/1.4962216 ISSN 0021-9606.
Enstone, Gwilym, Brommer, Peter, Quigley, David and Bell, Gavin R. (2016) Enhancement of island size by dynamic substrate disorder in simulations of graphene growth. Physical Chemistry Chemical Physics, 18 . pp. 15102-15109. doi:10.1039/c6cp00788k ISSN 1463-9076.
Rutter, Gil, Brown, Aaron H., Quigley, David, Walsh, Tiffany R. and Allen, M. P. (2015) Testing the transferability of a coarse-grained model to intrinsically disordered proteins. Physical Chemistry Chemical Physics, 17 (47). pp. 31741-31749. doi:10.1039/c5cp05652g ISSN 1463-9076.
Zimmermann, Nils E. R., Vorselaars, Bart, Quigley, David and Peters, Baron (2015) Nucleation of NaCl from aqueous solution : critical sizes, ion-attachment kinetics, and rates. Journal of the American Chemical Society, 137 (41). pp. 13352-13361. doi:10.1021/jacs.5b08098 ISSN 0002-7863.
Marsden, Alexander J., Brommer, Peter, Mudd, James J., Dyson, Mark Adam, Cook, Robert M., Asensio, MariΜa, Avila, JosΓ©, Levy, Ana, Sloan, Jeremy, Quigley, David, Bell, Gavin R. and Wilson, Neil R. (2015) Effect of oxygen and nitrogen functionalization on the physical and electronic structure of graphene. Nano Research . pp. 1-16. doi:10.1007/s12274-015-0768-0 ISSN 1998-0124.
Freeman, Colin L., Harding, John H., Quigley, David and Rodge, P. Mark (2015) How does an amorphous surface influence molecular binding? β ovocleidin-17 and amorphous calcium carbonate. Physical Chemistry Chemical Physics, 17 (26). pp. 17494-17500. doi:10.1039/c5cp00434a ISSN 1463-9076.
Bridgwater, Sally and Quigley, David (2014) Lattice-switching Monte Carlo method for crystals of flexible molecules. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Volume 90 (Number 6). Article number 063313. doi:10.1103/PhysRevE.90.063313 ISSN 1539-3755.
Brommer, Peter and Quigley, David (2014) Automated effective band structures for defective and mismatched supercells. Journal of physics: condensed matter, Volume 26 (Number 48). Article number 3485501. doi:10.1088/0953-8984/26/48/485501 ISSN 0953-8984.
Quigley, David, Alfè, D. and Slater, Ben (2014) Communication : on the stability of ice 0, ice i, and Ih. The Journal of Chemical Physics, Volume 141 (Number 16). Article number 161102. doi:10.1063/1.4900772 ISSN 0021-9606.
Quigley, David (2014) Communication : thermodynamics of stacking disorder in ice nuclei. The Journal of Chemical Physics, 141 (12). 121101. doi:10.1063/1.4896376 ISSN 0021-9606.
Slater, Ben and Quigley, David (2014) Crystal nucleation : zeroing in on ice. Nature Materials, Volume 13 (Number 7). pp. 670-671. doi:10.1038/nmat4017 ISSN 1476-1122.
Bano , Anthony M., Rodger , P. Mark and Quigley, David (2014) New insight into the stability of CaCO3 surfaces and nanoparticles via molecular simulation. Langmuir, Volume 30 (Number 25). pp. 7513-7521. doi:10.1021/la501409j ISSN 0743-7463.
Allen, M. P. and Quigley, David (2013) Some comments on Monte Carlo and molecular dynamics methods. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Volume 111 (Number 22-23). pp. 3442-3447. doi:10.1080/00268976.2013.817623 ISSN 1362-3028.
Rees, Gregory J., Day, Stephen Paul, Lari, Alberth, Howes, Andrew P., Iuga, Dinu, Pitak, Mateusz B., Coles, Simon J., Threlfall, Terry L., Light, Mark E., Smith, Mark E., Quigley, David, Wallis, John D. and Hanna, John V. (2013) A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates. CrystEngComm, Volume 15 (Number 43). pp. 8823-8839. doi:10.1039/c3ce41258j ISSN 1466-8033.
Freeman, Colin L., Harding, John H., Quigley, David and Rodger, P. Mark (2012) Protein binding on stepped calcite surfaces : simulations of ovocleidin-17 on calcite {31.16} and {31.8}. Physical Chemistry Chemical Physics, Vol.14 (No.20). pp. 7287-7295. doi:10.1039/c2cp23987f ISSN 1463-9076.
Raiteri, Paolo, Demichelis, Raffaella, Gale, Julian D., Kellermeier, Matthias, Gebauer, Denis, Quigley, David, Wright, Louise B. and Walsh, Tiffany R. (2012) Exploring the influence of organic species on pre- and post-nucleation calcium carbonate. Faraday Discussions, Vol.159 . pp. 61-85. doi:10.1039/c2fd20052j ISSN 0301-7249.
Allen, M. P., Quigley, David and RΕ―ΕΎiΔka, Ε tΔpΓ‘n (2012) Folding kinetics of a polymer. Physical Chemistry Chemical Physics, Volume 2012 (Number 14). pp. 6044-6053. doi:10.1039/c2cp00051b ISSN 1463-9076.
Caruso, Francesco, Chan, Eric J., Hanna, John V., Marchetti, Fabio, Pettinari, Claudio, Di Nicola, Corrado, Pettinari, Riccardo, Pizzabiocca, Adriano, Rees, Gregory J., Quigley, David, Rossi, Miriam, Skelton, Brian W., Sobolev, Alexandre N. and White, Allan H. (2012) The question of cis versus trans configuration in Octahedral Metal Diketonates : an in-depth investigation on Diorganobis(4-acyl-5-pyrazolonato)tin(IV) complexes. European Journal of Inorganic Chemistry, Vol.2012 (No.9). pp. 1369-1379. doi:10.1002/ejic.201101050 ISSN 1434-1948.
Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian D., Quigley, David and Gebauer, Denis (2011) Stable prenucleation mineral clusters are liquid-like ionic polymers. Nature Communications, Vol.2 . Article no. 590. doi:10.1038/ncomms1604 ISSN 2041-1723.
Freeman, C. L., Harding, J. H., Quigley, David and Rodger, P. Mark (2011) Simulations of ovocleidin-17 binding to calcite surfaces and its implications for eggshell formation. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.115 (No.16). pp. 8175-8183. doi:10.1021/jp200145m ISSN 1932-7447.
Quigley, David, Freeman, C. L., Harding, J. H. and Rodger, P. Mark (2011) Sampling the structure of calcium carbonate nanoparticles with metadynamics. The Journal of Chemical Physics, Vol.134 (No.4). 044703. doi:10.1063/1.3530288 ISSN 0021-9606.
Raiteri, P., Gale, Julian D., Quigley, David and Rodger, P. Mark (2010) Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution : a new model for the calcite-water interface. Journal of Physical Chemistry C, Vol.114 (No.13). pp. 5997-6010. doi:10.1021/jp910977a ISSN 1932-7447.
Freeman, C. L., Harding, J. H., Quigley, David and Rodger, P. Mark (2010) Structural control of crystal nuclei by an eggshell protein. Angewandte Chemie (International Edition), Vol.49 (No.30). pp. 5135-5137. doi:10.1002/anie.201000679 ISSN 1433-7851.
Quigley, David, Rodger, P. Mark, Freeman, C. L., Harding, J. H. and Duffy, D. M. (2009) Metadynamics simulations of calcite crystallization on self-assembled monolayers. Journal of Chemical Physics, Vol.131 (No.9). article no. 094703 . doi:10.1063/1.3212092 ISSN 0021-9606.
Quigley, David and Rodger, P. Mark (2009) A metadynamics-based approach to sampling crystallisation events. Molecular Simulation, Vol.35 (No.7). pp. 613-623. doi:10.1080/08927020802647280 ISSN 0892-7022.
Quigley, David and Rodger, P. Mark (2008) Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization. Journal of Chemical Physics, Vol.128 (No.22). article no. 221101 . doi:10.1063/1.2940322 ISSN 0021-9606.
Quigley, David and Rodger, P. Mark (2008) Metadynamics simulations of ice nucleation and growth. Journal of Chemical Physics, Vol.128 (No.15). article no. 154518 . doi:10.1063/1.2888999 ISSN 0021-9606.
Hawtin, R. W., Quigley, David and Rodger, P. Mark (2008) Gas hydrate nucleation and cage formation at a water/methane interface. Physical Chemistry Chemical Physics, Vol.10 (No.32). pp. 4853-4864. doi:10.1039/b807455k ISSN 1463-9076.
Quigley, David and Probert, M. (2005) Progression of phase behavior for a sequence of model core-softened potentials. Physical Review E, Vol.72 (No.6). 061202. doi:10.1103/PhysRevE.72.061202 ISSN 1539-3755.
Quigley, David and Probert, M. I. J. (2005) Constant pressure Langevin dynamics : theory and application. Computer Physics Communications, Vol.169 (No.1-3). pp. 322-325. doi:10.1016/j.cpc.2005.03.072 ISSN 0010-4655.
Quigley, David and Probert, M. (2005) Phase behavior of a three-dimensional core-softened model system. Physical Review E, Vol.71 (No.6). 065701. doi:10.1103/PhysRevE.71.065701 ISSN 1539-3755.
Quigley, David and Probert, M. (2004) Langevin dynamics in constant pressure extended systems. The Journal of Chemical Physics, Vol.120 (No.24). pp. 11432-11441. doi:10.1063/1.1755657 ISSN 0021-9606.
Conference Item
Gale, Julian D., Demichelis, Raffaella, Raiteri, Paolo, Quigley, David and Gebauer, Denis (2011) Nucleation of amorphous calcium carbonate : a combined theoretical and experimental perspective. In: 242nd National Meeting of the American-Chemical-Society (ACS), Denver, CO, 28 Aug - 1 Sep 2011. Published in: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol.242 37-GEOC . ISSN 0065-7727.
Godfrey, Jamie, Haddleton, David M., Raiteri, Paolo, Quigley, David and Gebauer, Denis (2011) Towards synthesis of ultrahigh molecular weight copolymers containing hydrophobic and hydrophilic blocks by SET-LRP. In: 242nd National Meeting of the American-Chemical-Society (ACS), Denver, CO, 28 Aug - 1 Sep 2011. Published in: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol.242 206-POLY . ISSN 0065-7727.
Rodger, P. Mark, Quigley, David, Harding, J. H. and Freeman, C. L. (2010) Simulating crystal nucleation : seeing the infrequent with molecular dynamics. In: Conference on Goldschmidt 2010 - Earth, Energy, and the Environment, Knoxville, TN, 13-18 Jun 2010. Published in: Geochimica et Cosmochimica Acta, Vol.74 (No.12 Suppl. 1). A875-A875. doi:10.1016/j.gca.2010.04.044 ISSN 0016-7037.
Raiteri, P., Gale, J. D., Quigley, David and Rodger, P. Mark (2010) Towards accurate modeling of the growth and nucleation of carbonates. In: Conference on Goldschmidt 2010 - Earth, Energy, and the Environment, Knoxville, TN, 13-18 Jun 2010. Published in: Geochimica et Cosmochimica Acta, Vol.74 (No.12 Suppl. 1). A844-A844. doi:10.1016/j.gca.2010.04.044 ISSN 0016-7037.
Duffy, D. M., Freeman, C. L., Harding, J. H., Quigley, David and Rodger, P. Mark (2009) Modelling biomineralization processes. In: 19th Annual VM Goldschmidt Conference, Davos, Switzerland, June 21, 2009. Published in: Geochimica et Cosmochimica Acta, Vol.73 (13 Suppl. S). A311-A311. doi:10.1016/j.gca.2009.05.003 ISSN 0016-7037.
Rodger, P. Mark, Hawtin, R. W. and Quigley, David (2008) FUEL 20-Nucleation, growth and inhibition of methane hydrate. In: 236th National Meeting of the American Chemical Society, Philadelphia, PA, Aug 17-21, 2008. Published in: Abstracts of papers of the American Chemical Society, 236 ISSN 0065-7727.
Journal Item
Sosso, Gabriele C. and Quigley, David (2019) Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods, 16 (8). pp. 670-673. ISSN 1548-7091 doi:10.1038/s41592-019-0506-8
Harding, J. H., Duffy, D. M., Sushko, Maria L., Rodger, P. Mark, Quigley, David and Elliott, J. A. (James A.) (2008) Computational techniques at the organic-inorganic interface in biomineralization. Chemical Reviews, 108 (11). pp. 4823-4854. ISSN 0009-2665 doi:10.1021/cr078278y
Dataset
Blow, Katarina E., Tribello, Gareth A., Sosso, Gabriele C. and Quigley, David (2023) Data to support: 'Interplay of multiple clusters and initial interface positioning for forward flux sampling of crystal nucleation'. [Dataset]
Mandal, Dipanjan and Quigley, David (2022) Data for Kinetic control of competing nuclei in a dimer lattice-gas model. [Dataset]
Mandal, Dipanjan and Quigley, David (2021) Data for Nucleation rate in the two dimensional Ising model in the presence of random impurities. [Dataset]
Kashtiban, Reza J., Burdanova, Maria G., Vasylenko, Andrij, Wynn, Jamie, Medeiros, Paulo V. C., Ramasse, Quentin, Morris, Andrew J., Quigley, David, Lloyd-Hughes, James and Sloan, Jeremy (2021) Data for Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes : impact on optical properties. [Dataset]
Brommer, Peter, Marsden, Alexander J., Teutsch, Natalie C., Dudin, Pavel, Bell, Gavin R., Wilson, Neil R. and Quigley, David (2019) Data for Electronic structure of graphene on copper substrates. [Dataset] (Submitted)
Buxton, Samuel J., Quigley, David and Habershon, Scott (2018) Data for The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. [Dataset] (Submitted)
Zimmermann, Nils E. R., Vorselaars, Bart, Espinosa, Jorge R., Quigley, David, Smith, William R., Sanz, Eduardo, Vega, Carlos and Peters, Baron (2018) Data for NaCl nucleation from brine in seeded simulations : sources of uncertainty in rate estimates. [Dataset]
Vasylenko, Andrij, Marks, Samuel R., Wynn, Jamie M., Medeiros, Paulo V. C., Ramasse, Quentin M., Morris, Andrew J., Sloan, Jeremy and Quigley, David (2018) Data for Electronic structure control of sub-nanometer 1D SnTe via nanostructuring within single-walled carbon nanotubes. [Dataset]
Vasylenko, Andrij, Wynn, Jamie, Medeiros, Paulo V. C., Morris, Andrew J., Sloan, Jeremy and Quigley, David (2017) Data for Encapsulated nanowires : boosting electronic transport in carbon nanotubes. [Dataset]
Rutter, Gil (2017) Data for Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N. [Dataset]
Quigley, David, Medeiros, Paulo V. C., Marks, Samuel R., Wynn, Jamie M., Vasylenko, Andrij, Ramasse, Quentin M., Sloan, Jeremy and Morris, Andrew J. (2017) Data for Single-atom scale structural selectivity in Te nanowires encapsulated inside ultranarrow, single-walled carbon nanotubes. [Dataset]
Ambler, Michael, Vorselaars, Bart, Allen, M. P. and Quigley, David (2017) Data for Solidβliquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method. [Dataset]
Lifanov, Yuri (2016) Data for Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways. [Dataset]
This list was generated on Wed Apr 24 16:06:04 2024 BST.