Professor Andrew Rohl | Curtin University, Perth, Australia

Introduction

Overview

Professor Rohl is a leading expert in the application of supercomputing and computer simulation technologies in materials chemistry with more than 135 published papers to his name. He completed an honours degree in Chemistry at UWA before moving to the UK and obtaining a D. Phil. from the University of Oxford. He then undertook post-doctoral studies at the Royal Institution of Great Britain in London, where he used supercomputers to solve important problems for the oil industry. Returning to Perth in 1996, he used supercomputing to solve problems of relevance to the mineral processing industry. In 2004, Professor Rohl became the Executive Director of iVEC and developed a successful partnership across five institutions to provide major advanced computing facilities for all Western Australian researchers. This culminated in the $80 million Pawsey Centre, a world-class purpose-built data centre at Technology Park that houses one of the largest supercomputers in the Southern Hemisphere. In 2012, Professor Rohl returned to his substantive role as Professor of Computational Science in the Department of Chemistry at Curtin to continue his research career. In 2015, he became the inaugural director of the Curtin Institute for Computation as well as the academic lead in the Cisco led Innovation Central Perth located on the Curtin Bentley campus. In 2018, he was awarded $3.9M from the ARC to lead the Training Centre for Transforming Maintenance through Data Science.

Post Nominals

D. Phil. (Oxon)

Research Interests

Membership

Fellow of the Austraian Computer Society

Publications

2020

Jones, F., and A. L. Rohl. 2020. "Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers." Australian Journal of Chemistry 73 (8): 724-733.
Miyazawa, K., J. Tracey, B. Reischl, P. Spijker, A. S. Foster, A. L. Rohl, and T. Fukuma. 2020. "Tip dependence of three-dimensional scanning force microscopy images of calcite-water interfaces investigated by simulation and experiments." Nanoscale 12 (24): 12856-12868.
Li, C., A. G. Shtukenberg, L. Vogt-Maranto, E. Efrati, P. Raiteri, J. D. Gale, A. L. Rohl, and B. Kahr. 2020. "Why Are Some Crystals Straight?." Journal of Physical Chemistry C 124 (28): 15616-15624.
Boon, M., W. D. A. Rickard, A. L. Rohl, and F. Jones. 2020. "Stabilization of Aragonite: Role of Mg2+and Other Impurity Ions." Crystal Growth and Design 20 (8): 5006-5017.

2019

Radomirovic, T., M. I. Ogden, A. L. Rohl, and F. Jones. 2019. "Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization?." CrystEngComm 21 (5): 807-815.
Reischl, B., P. Raiteri, J. D. Gale, and A. L. Rohl. 2019. "Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces." Journal of Physical Chemistry C 123 (24): 14985-14992.

2018

Söngen, H., B. Reischl, K. Miyata, R. Bechstein, P. Raiteri, A. L. Rohl, J. D. Gale, T. Fukuma, and A. Kühnle. 2018. "Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy." Physical Review Letters 120 (11)
Wiebrands, M., C. J. Malajczuk, A. J. Woods, A. L. Rohl, and R. L. Mancera. 2018. "Molecular Dynamics Visualization (MDV): Stereoscopic 3D Display of Biomolecular Structure and Interactions Using the Unity Game Engine." Journal of integrative bioinformatics 15 (2)
Li, C., A. G. Shtukenberg, D. J. Carter, X. Cui, I. Olson, A. L. Rohl, J. D. Gale, P. Raiteri, and B. Kahr. 2018. "Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals." Journal of Physical Chemistry C 122 (43): 25085-25091.

2017

Wang, Y., H. Arandiyan, H. A. Tahini, J. Scott, X. Tan, H. Dai, J. D. Gale, A. L. Rohl, S. C. Smith, and R. Amal. 2017. "The controlled disassembly of mesostructured perovskites as an avenue to fabricating high performance nanohybrid catalysts." Nature Communications 8
Reischl, B., A. L. Rohl, A. Kuronen, and K. Nordlund. 2017. "Atomistic simulation of the measurement of mechanical properties of gold nanorods by AFM." Scientific Reports 7 (1)
Shtukenberg, A. G., Q. Zhu, D. J. Carter, L. Vogt, J. Hoja, E. Schneider, H. Song, B. Pokroy, I. Polishchuk, A. Tkatchenko, and 4 more contributors. 2017. "Powder diffraction and crystal structure prediction identify four new coumarin polymorphs." Chemical Science 8 (7): 4926-4940.
Cullen, D. R., J. Pengon, R. Rattanajak, J. Chaplin, S. Kamchonwongpaisan, C. Massera, M. Mocerino, and A. L. Rohl. 2017. "Synthesis, Stereochemistry and Antiparasitic Activity of Derivatives of (4R)-4,6-Dihydroxy-N-methyl-1,2,3,4-tetrahydroisoquinoline." CHEMISTRYSELECT 2 (5): 2006-2013.
Seppä, J., B. R. Reischl, H. Sairanen, V. Korpelainen, H. Husu, M. Heinonen, P. Raiteri, A. L. Rohl, K. Nordlund, and A. Lassila. 2017. "Atomic force microscope adhesion measurements and atomistic molecular dynamics simulations at different humidities." Measurement Science and Technology 28 (3)
Carter, D. J., P. Raiteri, K. R. Barnard, R. Gielink, M. Mocerino, B. W. Skelton, J. G. Vaughan, M. I. Ogden, and A. L. Rohl. 2017. "Difference Hirshfeld fingerprint plots: A tool for studying polymorphs." CrystEngComm 19 (16): 2207-2215.

2016

Zhu, Q., A. G. Shtukenberg, D. J. Carter, T. Q. Yu, J. Yang, M. Chen, P. Raiteri, A. R. Oganov, B. Pokroy, I. Polishchuk, and 5 more contributors. 2016. "Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles"." Journal of the American Chemical Society 138 (14): 4881-4889.
Drori, R., C. Li, C. Hu, P. Raiteri, A. L. Rohl, M. D. Ward, and B. Kahr. 2016. "A Supramolecular Ice Growth Inhibitor." Journal of the American Chemical Society 138 (40): 13396-13401.
Vaughan, J., D. J. Carter, A. L. Rohl, M. I. Ogden, B. W. Skelton, P. V. Simpson, and D. H. Brown. 2016. "Silver(i), gold(i) and palladium(ii) complexes of a NHC-pincer ligand with an aminotriazine core: a comparison with pyridyl analogues." Dalton Transactions: an international journal of inorganic chemistry 45 (4): 1484-1495.
Olson, I. A., A. G. Shtukenberg, G. Hakobyan, A. L. Rohl, P. Raiteri, M. D. Ward, and B. Kahr. 2016. "Structure, Energetics, and Dynamics of Screw Dislocations in even n-Alkane Crystals." Journal of Physical Chemistry Letters 7 (16): 3112-3117.
Reischl, B., P. Raiteri, J. D. Gale, and A. L. Rohl. 2016. "Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?." Physical Review Letters 117
Tracey, J., K. Miyazawa, P. Spijker, K. Miyata, B. Reischl, F. Federici Canova, A. L. Rohl, T. Fukuma, and A. S. Foster. 2016. "Understanding 2D atomic resolution imaging of the calcite surface in water by frequency modulation atomic force microscopy." Nanotechnology 27: 415709-415709.

2015

Shtukenberg, A., L. Poloni, Z. Zhu, Z. An, M. Bhandari, P. Song, A. Rohl, B. Kahr, and M. Ward. 2015. "Dislocation-Actuated Growth and Inhibition of Hexagonal L-Cystine Crystallization at the Molecular Level." Crystal Growth & Design 15: 921-934.

2014

Xiao, W., C. Hu, D. J. Carter, S. Nichols, M. D. Ward, P. Raiteri, A. L. Rohl, and B. Kahr. 2014. "Structural Correspondence of Solution, Liquid Crystal, and Crystalline Phases of the Chromonic Mesogen Sunset Yellow." Crystal Growth and Design 14: 4166-4176.
Bunney, K., S. Freeman, M. I. Ogden, W. R. Richmond, A. L. Rohl, and F. Jones. 2014. "Effect of Lanthanum on the Crystal Growth of Barium Sulfate." Crystal Growth and Design 14: 1650-1658.
Carter, D. J., and A. L. Rohl. 2014. "Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals." Journal of Chemical Theory and Computation 10: 3423-3437.
Carter, D. J., and A. L. Rohl. 2014. "van der Waals Corrected Density Functional Calculations of the Adsorption of Benzene on the Cu (111) Surface." Journal of Computation Chemistry 35: 2263-2271.

2013

Carter, D. J., O. Warschkow, J. D. Gale, G. Scappucci, W. M. Klesse, G. Capellini, A. L. Rohl, M. Y. Simmons, D. R. McKenzie, and N. A. Marks. 2013. "Electronic structure of phosphorus and arsenic d-doped germanium." Physical Review B 88 (11)
Marks, N. A., D. J. Carter, M. Sassi, A. L. Rohl, K. E. Sickafus, B. P. Uberuaga, and C. R. Stanek. 2013. "Chemical evolution via beta decay: a case study in strontium-90." Journal of Physics: Condensed Matter 25
Cui, X., A. L. Rohl, A. Shtukenberg, and B. Kahr. 2013. "Twisted Aspirin Crystals." Journal of the American Chemical Society 135: 3395-3398.

2012

Carter, D. J., A. L. Rohl, A. Shtukenberg, S. Bian, C. Hu, L. Baylon, B. Kahr, H. Mineki, K. Abe, T. Kawasaki, and 1 more contributors. 2012. "Prediction of Soai Reaction Enantioselectivity Induced by Crystals of N-(2-Thienylcarbonyl)glycine." Crystal Growth and Design 12: 2138-2145.
Carter, D. J., B. Kahr, and A. L. Rohl. 2012. "Computational methodology for chirality determination in the Soai reaction by crystals: [gamma]-glycine." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 131 (2): 1-7.
Carter, D. J., and A. L. Rohl. 2012. "Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures." Journal of Chemical Theory and Computation 8 (1): 281-289.

2011

Hoang, T. A., M. Ang, and A. L. Rohl. 2011. "Effects of Process Parameters on Gypsum Scale Formation in Pipes." Chemical Engineering & Technology 34 (6): 1003-1009.
Hoang, T. A., H. M. Ang, and A. L. Rohl. 2011. "Investigation into the effects of phosphonic inhibitors on the formation of calcium sulfate scales." Desalination And Water Treatment 29 (1-3): 294-301.
Carter, D. J., and A. L. Rohl. 2011. "Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate." Journal of Chemical Theory and Computation 7: 1604-1609.
Kahr, B., A. Shtukenberg, E. Gunn, D. J. Carter, and A. L. Rohl. 2011. "Controlling Mesoscale Crystal Helicity with Additives, Again." Crystal Growth and Design 11: 2070-2073.

2010

Uberuaga, B. P., C. Jiang, C. R. Stanek, K. E. Sickafus, N. A. Marks, D. J. Carter, and A. L. Rohl. 2010. "Implications of Transmutation on the Defect Chemistry in Crystalline Waste Forms." Nuclear Instruments and Methods in Physics Research B 268: 3261-3264.

2009

Hoang, T. A., H. M. Ang, and A. L. Rohl. 2009. "Effects of Organic Additives on Calcium Sulfate Scaling in Pipes." Australian Journal of Chemistry 62: 927-933.

2008

Rohl, A. L., M. Moret, W. Kaminsky, K. Claborn, J. J. McKinnon, and B. Kahr. 2008. "Hirshfeld Surfaces Identify Inadequacies in Computations of Intermolecular Interactions in Crystals: Pentamorphic 1,8-Dihydroxyanthraquinone." Crystal Growth and Design 8 (12): 4517-4525.
Wood, P. A., D. Francis, W. G. Marshall, S. A. Moggach, S. Parsons, E. Pidcock, and A. L. Rohl. 2008. "A study of the high-pressure polymorphs of L-serine using ab initio structures and PIXEL calculations." CrystEngComm 10: 1154-1166.
Jones, F., P. Jones, R. De Marco, B. Pejcic, and A. L. Rohl. 2008. "Understanding barium sulfate precipitation onto stainless steel." Applied Surface Science 254: 3459-3468.
Aschauer, U., F. Jones, W. R. Richmond, P. Bowen, A. L. Rohl, G. M. Parkinson, and H. Hofman. 2008. "Growth modification of hematite by phosphonate additives." Journal of Crystal Growth 310: 688-698.

2007

Jones, F., P. Jones, M. I. Ogden, W. R. Richmond, A. L. Rohl, and M. Saunders. 2007. "The interaction of EDTA with barium sulfate." Journal of Colloid and Interface Science 316: 553-561.
Carter, D. J., M. I. Ogden, and A. L. Rohl. 2007. "Mechanisms of Dye Incorporation into Potassium Sulfate: Computational and Experimental Studies." Journal of Physical Chemistry C 111: 9283-9289.
Hoang, T., H. M. Ang, and A. Rohl. 2007. "Effects of temperature on the scaling of calcium sulphate in pipes." Powder Technology 179: 31-37.
Gale, J. D., and A. L. Rohl. 2007. "An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method." Molecular Simulation 33 (15): 1237-1246.

2006

2005

Hoang, T. A., H. M. Ang, and A. L. Rohl. 2005. "Effects of temperature on the scaling of calcium sulphate in pipes." In CHEMECA 2005 Smart Solutions - Doing More With Less, Sep 25, 2005, Brisbane, Queensland: IChemE, Engineers Australia and RACI.
Paglia, G., A. L. Rohl, C. E. Buckley, and J. D. Gale. 2005. "Determination of the structure of y-alumina from interatomic potential and first principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model." Physical Review B 71
Jones, F., and A. L. Rohl. 2005. "Empirical molecular modelling of crystal growth modifiers." Molecular Simulation 31: 393-398.
Richmond, W. R., G. M. Parkinson, F. Jones, M. I. Ogden, A. Oliveira, M. Reyhani, and A. L. Rohl. 2005. "Linking Additive Structures to Nanoparticle Properties." Journal of Metastable and Nanocrystalline Materials 23: 51-54.
Fleming, S. D., J. R. Morton, A. L. Rohl, and C. B. Ward. 2005. "Interatomic Potentials for Simulating MnO2 Polymorphs." Molecular Simulation 31: 25-32.
Coombes, D. S., C. R. A. Catlow, J. D. Gale, A. L. Rohl, and S. L. Price. 2005. "Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction." Crystal Growth and Design 5 (3): 879-885.
Jones, F., M. I. Ogden, G. M. Parkinson, and A. L. Rohl. 2005. "Comparison of the effect inhibitors have on an isostructural pair of salts." CrystEngComm 7: 320-323.
Jones, F., A. L. Rohl, M. I. Ogden, and G. M. Parkinson. 2005. "Scale formation and inhibition (The interaction EDTA has with barite)."
Fleming, S., and A. Rohl. 2005. "GDIS: a visualization program for molecular and periodic systems." Zeitschrift Fur Kristallographie 220: 580-584.

2004

2003

Paglia, G., C. E. Buckley, A. L. Rohl, B. A. Hunter, R. D. Hart, J. V. Hanna, and L. T. Byrne. 2003. "Tetragonal structure model for boehmite-derived y-alumina." Physical Review B 68 (14)
Gale, J. D., and A. L. Rohl. 2003. "The General Utility Lattice Program (GULP)." Molecular Simulation 29(5): 291-341.
Rohl, A. L., K. Wright, and J. D. Gale. 2003. "Evidence from surface phonons for the (2x1) reconstruction of the (1014) surface of calcite from computer simulation." American Mineralologist 88: 921-925.
Jones, F., A. Stanley, A. Oliveira, A. L. Rohl, M. M. Reyhani, G. M. Parkinson, and M. I. Ogden. 2003. "The role of phosphonate speciation on the inhibition of barium sulfate precipitation." Journal of Crystal Growth 249: 584-593.
Carter, D. J., M. I. Ogden, and A. L. Rohl. 2003. "Incorporation of Cyano Transition Metal Complexes in KCI Crystals - Experimental and Computational Studies." Australian Journal of Chemistry 56: 675-678.
Hoang, T., A. Rohl, and H. M. Ang. 2003. "Effects of an organic substrate and process parameters on gypsum scale formation in pipes." In Products and Processes for the 21st Century, Oct 1, 2003, Adelaide, South Australia: University of Adelaide.
Rohl, A. L. 2003. "Computer prediction of crystal morphology." CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE 7 (1): 21-26.
Carter, D. J., A. L. Rohl, J. D. Gale, A. M. Fogg, R. W. Gurney, and B. Kahr. 2003. "Adsorption energies of potassium sulfate dye inclusion crystals." Journal of Molecular Structure 647: 65-73.
Rohl, A. L., K. Wright, and J. D. Gale. 2003. "Realistic modeling of complex surface processes."
Rohl, A. L. 2003. "Computer prediction of crystal morphology." Current Opinion in Solid State & Materials Science 7: 21-26.

2002

Fogg, A. M., A. J. Freij, A. L. Rohl, M. I. Ogden, and G. M. Parkinson. 2002. "Toward a fundamental understanding of molecular recognition: A synthetic and computational study of morphological control of Ca3Al2(OH)12." Journal of Physical Chemistry B 106: 5820-5826.
Fogg, A. M., A. J. Freij, A. Oliveira, A. L. Rohl, M. I. Ogden, and G. M. Parkinson. 2002. "Morphological control of Ca3Al2(OH)12." Journal of Crystal Growth 234 (1): 255-262.
Reyhani, M. M., A. Oliveira, G. M. Parkinson, F. Jones, A. L. Rohl, and M. I. Ogden. 2002. "In situ characterisation of calcite growth and inhibition using atomic force microscopy." International Journal of Modern Physics B 16 (1-2): 25-33.
Paglia, G., C. Buckley, A. Rohl, A. Van Riessen, and J. Gale. 2002. "Theoretical and Experimental Structure Determination of Gamma-alumina." In Austceram 2002, Oct 1, 2002, Perth, WA: Australasian Ceramic Society.
Paglia, G., C. Buckley, A. Rohl, and L. Byrne. 2002. "Towards the Determination of the Structure of y-alumina." Journal of the Australasian Ceramic Society 38 (1): 92-98.
Reyhani, M. M., A. Oliveira, G. M. Parkinson, F. Jones, A. L. Rohl, and M. I. Ogden. 2002. "In Situ Characterisationof Calcite Growth and Inhibition using Atomic Force Microscopy." International Journal of Modern Physics B 16 (1/2): 25-33.
Jones, F., A. Oliveira, A. L. Rohl, G. M. Parkinson, M. I. Ogden, and M. M. Reyhani. 2002. "Investigation into the effect of phosphonate inhibitors on barium sulfate precipitation." Journal of Crystal Growth 237-239 (Part , April 2002): 424-429.
Fogg, A., A. Freij, A. Oliveira, A. Rohl, M. Ogden, and G. Parkinson. 2002. "Morphological Control of Ca3Al2(OH)12." Journal of Crystal Growth 234: 225-262.
Jones, F., A. Oliveira, A. L. Rohl, G. M. Parkinson, M. I. Ogden, and M. M. Reyhani. 2002. "Investigation into the effect of phosphonate inhibitors on barium sulfate precipitation." Journal of Crystal Growth 237-239 (1-4 I): 424-429.

2001

Foster, A. S., A. L. Rohl, and A. L. Shluger. 2001. "Imaging problems on insulators: What can be learnt from NC-AFM modelling on CaF2?." Applied Physics A: Materials Science and Processing 72 (7)
Paglia, G., A. L. Rohl, C. E. Buckley, and J. D. Gale. 2001. "A computational investigation of the structure of k-alumina using interatomic potentials." Journal of Materials Chemistry 11: 3310-3316.
Gale, J. D., A. L. Rohl, V. Milman, and M. C. Warren. 2001. "An ab Initio Study of the Structure and Properties of Aluminum Hydroxide: Gibbsite and Bayerite." Journal of Physical Chemistry B 105 (42): 10236-10242.
Fleming, S. D., A. L. Rohl, S. C. Parker, and G. M. Parkinson. 2001. "Atomistic modeling of gibbsite: Cation incorporation." Journal of Physical Chemistry B 105: 5099-5105.
Paglia, G., C. Buckley, A. Rohl, B. O'Connor, A. Van Riessen, and J. Gale. 2001. "The determination of the structure of gamma-alumina using empirical and first principle calculations and supporting experiment." In 2001 Joint AXAA(WA) and WASEM Conference, Sep 1, 2001, The Atrium Hotel, Mandurah: AXAA(WA).
Ogden, M. I., A. L. Rohl, and J. D. Gale. 2001. "An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures." Chemistry Communications 2001: 1626-1627.
Jones, F., J. Clegg, A. Oliveira, A. L. Rohl, M. I. Ogden, G. M. Parkinson, A. M. Fogg, and M. M. Reyhani. 2001. "Anomalous Behaviour within a Systematic Series of Barium Sulfate Growth Modifiers." CrystEngComm 3: 165-167.
Jones, F., A. Rohl, M. Ogden, and G. Parkinson. 2001. "Scale Formation and Inhibition." Materials Forum 25: 116-135.
Foster, A. S., A. L. Rohl, and L. Shluger. 2001. "Imaging problems on Insulators: What can be learnt from NC-AFM modelling on CaF2." Applied Physics: A Materials Science and Processing 72 (Supplement 1)

2000

Jones, F., A. L. Rohl, J. B. Farrow, and W. van Bronswijk. 2000. "Molecular modelling of water adsorption on hematite." Physical Chemistry Chemical Physics 2 (14): 3209-3216.
Fleming, S., A. Rohl, M. Y. Lee, J. Gale, and G. Parkinson. 2000. "Atomistic modelling of gibbsite: surface structure and morphology." Journal of Crystal Growth 209 (1): 159-166.
Li, T. S., A. L. Rohl, and D. Ilievski. 2000. "Modelling non-stationary precipitation systems: Sources of error and their propagation." Chemical Engineering Science 55 (24): 6037-6047.
Li, T. S., A. L. Rohl, and D. Ilievski. 2000. "Modelling a constant supersaturation precipitator." In International Conference on Mixing and Crystallisation, TIOMAN ISLAND, MALAYSIA: SPRINGER.

1999

Livshits, A. I., A. L. Shluger, A. L. Rohl, and A. S. Foster. 1999. "Model of noncontact scanning force microscopy on ionic surfaces." Physical Review B 59 (3): 2436-2448.
Dincer, T. D., G. M. Parkinson, A. L. Rohl, and M. I. Ogden. 1999. "Crystallisation of α-lactose monohydrate from dimethyl sulfoxide (DMSO) solutions: influence of β-lactose." Journal of Crystal Growth 205 (3): 368-374.
Livshits, A. I., A. L. Shluger, and A. L. Rohl. 1999. "Contrast mechanism in non-contact SFM imaging of ionic surfaces." Applied Surface Science 140: 327-332.
Fogg, A. M., A. L. Rohl, G. M. Parkinson, and D. O'Hare. 1999. "Predicting guest orientations in layered double hydroxide intercalates." CHEMISTRY OF MATERIALS 11 (5): 1194-1200.

1998

Watling, H. R., S. D. Fleming, W. Van Bronswijk, and A. L. Rohl. 1998. "Ionic structure in caustic aluminate solutions and the precipitation of gibbsite." Journal of the Chemical Society - Dalton Transactions (23): 3911-3917.
Gale, J. D., A. L. Rohl, H. R. Watling, and G. M. Parkinson. 1998. "Theoretical investigation of the nature of aluminum-containing species present in alkaline solution." Journal of Physical Chemistry B 102: 10372-10382.
Vyas, S., R. W. Grimes, D. H. Gay, and A. L. Rohl. 1998. "Structure, stability and morphology of stoichiometric ceria crystallites." Journal of the Chemical Society - Faraday Transactions 94 (3): 427-434.
Nygren, M. A., D. H. Gay, C. R. A. Catlow, M. P. Wilson, and A. L. Rohl. 1998. "Incorporation of growth-inhibiting diphosphonates into steps on the calcite cleavage plane surface." Journal of the Chemical Society - Faraday Transactions 94 (24): 3685-3693.
Vyas, S., R. W. Grimes, D. H. Gay, and A. L. Rohl. 1998. "Structure, stability and morphology of stoichiometric ceria crystallites (vol 94, pg 427, 1998)." JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 94 (19): 3059-3059.

1997

Fleming, S. D., G. M. Parkinson, and A. L. Rohl. 1997. "Predicting the occurrence of reflection twins." Journal of Crystal Growth 178 (3): 402-409.
Shluger, A., A. Livshits, and A. Rohl. 1997. "Does AFM really see atoms at the surface?." Materials Science Forum 239-241: 651-656.

1996

1995

Gay, D. H., and A. L. Rohl. 1995. "MARVIN: A new computer code for studying surfaces and interfaces and its application to calculating the crystal morphologies of corundum and zircon." Journal of the Chemical Society, Faraday Transactions 91 (5): 925-936.
Shluger, A. L., A. L. Rohl, R. M. Wilson, and R. T. Williams. 1995. "Atomistic modeling of imaging of ionic surfaces with a scanning force microscope."
Shluger, A. L., R. T. Williams, and A. L. Rohl. 1995. "Lateral and friction forces originating during force microscope scanning of ionic surfaces." Surface Science 343 (3): 273-287.
Shluger, A. L., A. L. Rohl, and D. H. Gay. 1995. "Theoretical study of nanoclusters at ionic surfaces: properties of (NaCl)n clusters (n = 1-48) at the (100) MgO surface."
Shluger, A. L., A. L. Rohl, and D. H. Gay. 1995. "Properties of small clusters at ionic surfaces: (NaCl)n clusters (n=148) at the (100) MgO surface." Physical Review B 51 (19): 13631-13644.
Rohl, A. L., and D. H. Gay. 1995. "Modelling the morphology of minerals by computer." MINERALOGICAL MAGAZINE 59 (397): 607-615.
George, A. R., K. D. M. Harris, A. L. Rohl, and D. H. Gay. 1995. "Computational investigation of surface structural relaxation in crystalline urea." Journal of Materials Chemistry 5 (1): 133-139.
Shluger, A. L., A. L. Rohl, R. T. Williams, and R. M. Wilson. 1995. "Model of scanning force microscopy on ionic surfaces." Physical Review B 52 (15): 11398-11411.
Shluger, A. L., A. L. Rohl, D. H. Gay, and R. T. Williams. 1995. "Atomistic theory of the interaction between AFM and ionic surfaces." In NATO Advanced Study Institute on Forces in Scanning Probe Methods, Mar 7, 1994, SCHLUCHSEE, GERMANY: KLUWER ACADEMIC PUBL.

1994

Shluger, A. L., A. L. Rohl, D. H. Gay, and R. T. Williams. 1994. "Atomistic theory of the interaction between AFM tips and ionic surfaces." Journal of Physics: Condensed Matter 6 (10): 1825-1846.
Loades, S. D., S. W. Carr, D. H. Gay, and A. L. Rohl. 1994. "Calculation of the morphology of silica sodalite." Journal of the Chemical Society, Chemical Communications (11): 1369-1370.
Jentys, A., D. H. Gay, and A. L. Rohl. 1994. "Structure of small Ni clusters on SiO2." Catalysis Letters 30 (1-4): 77-85.

1993

Allan, N. L., A. L. Rohl, D. H. Gay, C. R. A. Catlow, R. J. Davey, and W. C. MacKrodt. 1993. "Calculated bulk and surface properties of sulfates." Faraday Discussions 95: 273-280.
Mingos, D. M. P., A. L. Rohl, and J. Burgess. 1993. "Relationships between computed and experimentally determined molecular volumes and radii." Journal of the Chemical Society, Dalton Transactions (3): 423-426.
Rohl, A. L., and D. M. P. Mingos. 1993. "Size and shape of molecular ions and their relevance to the packing of the 'soft salts'." Inorganica Chimica Acta 212 (1-2): 5-13.
Ristic, R. I., B. Y. Shekunov, J. N. Sherwood, R. J. Davey, A. A. Chernov, A. Pidduck, K. Tsukamoto, G. M. Parkinson, J. P. Van Der Eerden, K. J. Roberts, and 18 more contributors. 1993. "General discussion." Faraday Discussions 95: 253-271.
Parsons, R., K. M. Robinson, T. A. Twomey, L. Leiserowitz, K. J. Roberts, A. A. Chernov, J. P. Van Der Eerden, P. Bennema, J. W. M. Frenken, J. N. Sherwood, and 18 more contributors. 1993. "General discussion." Faraday Discussions 95: 145-172.
Van Der Eerden, J. P., P. Bennema, K. J. Roberts, L. Leiserowitz, M. Lal, A. L. Rohl, N. L. Allan, S. J. Maginn, A. A. Chernov, J. W. M. Frenken, and 6 more contributors. 1993. "General discussion." Faraday Discussions 95: 37-54.
Rohl, A. L., J. P. Van Der Eerden, P. Bennema, B. Heywood, J. W. M. Frenken, B. Y. Shekunov, L. V. Woodcock, D. H. Gay, M. J. Reynhout, P. Meenan, and 19 more contributors. 1993. "General discussion." Faraday Discussions 95: 367-397.

1992

Rohl, A. L., and D. M. P. Mingos. 1992. "The size and shape of molecular ions and their relevance to the packing of the hexafluorophosphate salts." Journal of the Chemical Society, Dalton Transactions (24): 3541-3552.
MINGOS, D. M. P., J. E. MCGRADY, and A. L. ROHL. 1992. "MOMENTS OF INERTIA IN CLUSTER AND COORDINATION-COMPOUNDS." STRUCTURE AND BONDING 79: 1-54.

1991

Mingos, D. M. P., and A. L. Rohl. 1991. "Size and shape characteristics of inorganic molecules and ions and their relevance to molecular packing problems." Journal of the Chemical Society, Dalton Transactions (12): 3419-3425.
Michael, D., P. Mingos, and A. L. Rohl. 1991. "Size and Shape Characteristics of Inorganic Molecular Ions and Their Relevance to Crystallization Problems." Inorganic Chemistry 30 (19): 3769-3771.