Andrew Rohl
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Australian chemist
Andrew Rohl's AcademicInfluence.com Rankings
Andrew Rohlchemistry Degrees
Chemistry
#5279
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Organic Chemistry
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Chemistry
Andrew Rohl's Degrees
- PhD Chemistry University of Melbourne
- Bachelors Chemistry University of Melbourne
Why Is Andrew Rohl Influential?
(Suggest an Edit or Addition)According to Wikipedia, Andrew Rohl is a computational chemist, computer scientist and data scientist. He is an expert in the application of supercomputing and computer simulation technologies in materials chemistry, particularly the computer simulation of surfaces.
Andrew Rohl's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- The General Utility Lattice Program (GULP) (2003) (1816)
- Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone (2008) (415)
- MARVIN: a new computer code for studying surfaces and interfaces and its application to calculating the crystal morphologies of corundum and zircon (1995) (213)
- Boehmite Derived γ-Alumina System. 1. Structural Evolution with Temperature, with the Identification and Structural Determination of a New Transition Phase, γ‘-Alumina (2004) (160)
- Tetragonal structure model for boehmite-derived γ-alumina (2003) (158)
- 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 (2005) (128)
- GDIS: a visualization program for molecular and periodic systems (2005) (122)
- Effects of temperature on the scaling of calcium sulphate in pipes (2007) (110)
- Model of noncontact scanning force microscopy on ionic surfaces (1999) (109)
- Structure, stability and morphology of stoichiometric ceria crystallites (1998) (96)
- Molecular Mechanics Study of Oligomeric Models for Poly(ferrocenylsilanes) Using the Extensible Systematic Forcefield (ESFF) (1996) (94)
- Letters. Evidence from surface phonons for the (2 × 1) reconstruction of the (101̄4) surface of calcite from computer simulation (2003) (89)
- Calculated bulk and surface properties of sulfates (1993) (85)
- Boehmite-Derived γ-Alumina System. 2. Consideration of Hydrogen and Surface Effects (2004) (78)
- Molecular modeling of water adsorption on hematite (2000) (73)
- An ab Initio Study of the Structure and Properties of Aluminum Hydroxide: Gibbsite and Bayerite (2001) (72)
- Twisted aspirin crystals. (2013) (70)
- A Supramolecular Ice Growth Inhibitor. (2016) (69)
- Size and shape characteristics of inorganic molecular ions and their relevance to crystallization problems (1991) (63)
- Size and shape characteristics of inorganic molecules and ions and their relevance to molecular packing problems (1991) (62)
- Crystallisation of α-lactose monohydrate from dimethyl sulfoxide (DMSO) solutions: influence of β-lactose (1999) (61)
- The controlled disassembly of mesostructured perovskites as an avenue to fabricating high performance nanohybrid catalysts (2017) (60)
- Atomistic Theory of the Interaction Between AFM Tips and Ionic Surfaces (1994) (57)
- Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles". (2016) (55)
- Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100) (2006) (54)
- Interactions at the Organic/Inorganic Interface: Molecular Modeling of the Interaction between Diphosphonates and the Surfaces of Barite Crystals (1996) (54)
- Investigation into the effect of phosphonate inhibitors on barium sulfate precipitation (2002) (53)
- Computer prediction of crystal morphology (2003) (52)
- Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals. (2014) (50)
- The interaction of EDTA with barium sulfate. (2007) (49)
- Hydrogen Dissociation on Reconstructed ZnO Surfaces (1996) (48)
- Molecular modeling of phosphonate molecules onto barium sulfate terraced surfaces. (2006) (45)
- Predicting Guest Orientations in Layered Double Hydroxide Intercalates (1999) (43)
- Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction (2005) (43)
- The effect of calcium cations on the precipitation of barium sulfate 2: calcium ions in the presence of organic additives (2004) (41)
- The role of phosphonate speciation on the inhibition of barium sulfate precipitation (2003) (41)
- Incorporation of growth-inhibiting diphosphonates into steps on the calcite cleavage plane surface (1998) (38)
- A study of the high-pressure polymorphs of L-serine using ab initio structures and PIXEL calculations (2008) (38)
- Theoretical Investigation of the Nature of Aluminum-Containing Species Present in Alkaline Solution (1998) (36)
- Ionic structure in caustic aluminate solutions and the precipitation of gibbsite (1998) (34)
- Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy. (2018) (32)
- Luminescent probes of crystal growth: surface charge and polar axis sense in dye-doped potassium hydrogen phthalate. (2004) (31)
- The epitaxial growth of cholesterol crystals from bile solutions on calcite substrates. (2004) (29)
- Theoretical Models of the Polar Cu2O(100) Cu+-Terminated Surface (1996) (29)
- Controlling Mesoscale Crystal Helicity with Additives, Again (2011) (28)
- Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures. (2012) (28)
- What is syncrystallization? States of the pH indicator methyl red in crystals of phthalic acid. (2006) (28)
- Atomistic modelling of gibbsite: surface structure and morphology (2000) (28)
- Computational investigation of surface structural relaxation in crystalline urea (1995) (27)
- Prediction of Soai Reaction Enantioselectivity Induced by Crystals of N-(2-Thienylcarbonyl)glycine (2012) (27)
- Computer modelling of V2O5: surface structures, crystal morphology and ethene sorption (1996) (26)
- The interstellar gas-phase formation of CO2 – Assisted or not by water molecules? (2006) (25)
- Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces (2019) (25)
- Effects of Organic Additives on Calcium Sulfate Scaling in Pipes (2009) (25)
- Contrast mechanism in non-contact SFM imaging of ionic surfaces (1999) (25)
- Dislocation-Actuated Growth and Inhibition of Hexagonal l-Cystine Crystallization at the Molecular Level (2015) (24)
- Lateral and friction forces originating during force microscope scanning of ionic surfaces (1995) (24)
- Calculating the effects of surface relaxation on morphology (1996) (24)
- An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method (2007) (24)
- Comment on: Examination of spinel and nonspinel structural models for γ-Al2O3 by DFT and rietveld refinement simulations. Authors' reply (2006) (24)
- Calculation of the morphology of silica sodalite (1994) (22)
- Molecular Dynamics Visualization (MDV): Stereoscopic 3D Display of Biomolecular Structure and Interactions Using the Unity Game Engine (2018) (22)
- Structural Correspondence of Solution, Liquid Crystal, and Crystalline Phases of the Chromonic Mesogen Sunset Yellow (2014) (19)
- Why Are Some Crystals Straight? (2020) (19)
- Understanding 2D atomic resolution imaging of the calcite surface in water by frequency modulation atomic force microscopy (2016) (18)
- Effect of Lanthanum on the Crystal Growth of Barium Sulfate (2014) (18)
- Understanding barium sulfate precipitation onto stainless steel (2008) (18)
- Effects of Process Parameters on Gypsum Scale Formation in Pipes (2011) (17)
- Morphology and structure of ZnCr2O4 spinel crystallites (1996) (17)
- Atomistic Modeling of Gibbsite: Cation Incorporation (2001) (16)
- Chemical evolution via beta decay: a case study in strontium-90 (2013) (15)
- IN SITU CHARACTERISATION OF CALCITE GROWTH AND INHIBITION USING ATOMIC FORCE MICROSCOPY (2002) (15)
- An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures. (2001) (14)
- The size and shape of molecular ions and their relevance to the packing of the hexafluorophosphate salts (1992) (14)
- Stabilization of Aragonite: Role of Mg2+ and Other Impurity Ions (2020) (14)
- Proceedings of the 5th international conference on Computer graphics and interactive techniques in Australia and Southeast Asia (2007) (14)
- Implications of Transmutation on the Defect Chemistry in Crystalline Waste Forms (2010) (13)
- Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy? (2016) (13)
- Robert Boyle's chiral crystal chemistry: computational re-evaluation of enantioselective adsorption on quartz. (2006) (12)
- Difference Hirshfeld fingerprint plots: a tool for studying polymorphs (2017) (12)
- Growth modification of hematite by phosphonate additives (2008) (12)
- Understanding the mechanism by which nitrilotriacetic acid interacts with precipitating barium sulfate (2006) (12)
- Predicting the occurrence of reflection twins (1997) (11)
- Structure of small Ni clusters on SiO2 (1994) (11)
- Investigation into the effects of phosphonic inhibitors on the formation of calcium sulfate scales (2011) (11)
- van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface (2014) (10)
- Silver(I), gold(I) and palladium(II) complexes of a NHC-pincer ligand with an aminotriazine core: a comparison with pyridyl analogues. (2016) (10)
- Toward a fundamental understanding of molecular recognition: A synthetic and computational study of morphological control of Ca3Al2(OH)12 (2002) (9)
- Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals. (2016) (9)
- Anomalous behaviour within a systematic series of barium sulfate growth modifiers (2001) (9)
- Atomistic modeling of imaging of ionic surfaces with a scanning force microscope (1995) (8)
- Morphological Control of Ca3Al2(OH)12 (2002) (8)
- Mechanisms of Dye Incorporation into Potassium Sulfate: Computational and Experimental Studies (2007) (8)
- Imaging problems on insulators: What can be learnt from NC-AFM modelling on CaF2? (2001) (8)
- Relationships between computed and experimentally determined molecular volumes and radii (1993) (8)
- A computational investigation of the structure of κ-alumina using interatomic potentials (2001) (8)
- Interatomic Potentials for Simulating MnO2 Polymorphs (2005) (8)
- Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate. (2011) (7)
- The influence of metal ion inclusion on the morphology of gibbsite (1996) (7)
- Size and shape of molecular ions and their relevance to the packing of the ‘soft salts’ (1993) (7)
- Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals (2018) (7)
- Empirical molecular modelling of crystal growth modifiers (2005) (7)
- Incorporation of impurity anions into DSP: insights into structure and stability from computer modelling (2006) (7)
- A model of the interaction of ionic tips with ionic surfaces for interpretation of scanning force microscope images (1996) (7)
- Incorporation of Cyano Transition Metal Complexes in KCl Crystals—Experimental and Computational Studies (2003) (7)
- A Study of Gypsum Scale Formation using Quartz Crystal Microbalance (2008) (7)
- Molecular-mechanics study of oligomeric models for poly(ferrocenylsilanes) using the ESFF forcefield (1996) (6)
- Tip dependence of three-dimensional scanning force microscopy images of calcite-water interfaces investigated by simulation and experiments. (2020) (6)
- Simulating the structures of crystals and their surfaces (1996) (6)
- Modelling the morphology of minerals by computer (1995) (5)
- Comment on "Examination of spinel and nonspinel structural models for gamma-Al2O3 by DFT and Rietveld refinement simulations". (2006) (5)
- A NOVEL SPINNING DISC CONTINUOUS STIR TANK AND SETTLER REACTOR (SDCSTR) MODEL FOR CONTINUOUS SYNTHESIS OF TITANIA: A PHENOMENOLOGICAL MODEL (2010) (5)
- Understanding 2 D atomic resolution imaging of the calcite surface in water by frequency modulation atomic force microscopy (2016) (5)
- Atomistic simulation of the measurement of mechanical properties of gold nanorods by AFM (2017) (5)
- Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP). (2006) (5)
- Electronic structure of phosphorus and arsenic d-doped germanium (2013) (5)
- Modelling non-stationary precipitation systems: sources of error and their propagation (2000) (5)
- Theoretical study of nanoclusters at ionic surfaces: Properties of (NaCl)n clusters (n=1–48) at the (100) MgO surface (1995) (4)
- Computational methodology for chirality determination in the Soai reaction by crystals: γ-glycine (2012) (4)
- Comparison of the effect inhibitors have on an isostructural pair of salts (2005) (4)
- Atomic force microscope adhesion measurements and atomistic molecular dynamics simulations at different humidities (2017) (4)
- Adsorption energetics of potassium sulfate dye inclusion crystals (2003) (4)
- Moments of inertia in cluster and coordination compounds (1992) (3)
- Effects of an Organic Substrate and Process Parameters on Gypsum Scale Formation in Pipes (2003) (3)
- Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors (2010) (3)
- Synthesis, Stereochemistry and Antiparasitic Activity of Derivatives of (4R)-4,6-Dihydroxy-N-methyl-1,2,3,4-tetrahydroisoquinoline (2017) (3)
- Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization? (2019) (2)
- A self-supervised learning based approach to analyze Martian water–ice cloud properties for planetary atmospheric applications (2021) (2)
- Development of a Laboratory Experimental System for Studying Gypsum Scale Formation in Pipes (2004) (2)
- New developments in the GDIS simulation package: Integration of VASP and USPEX (2021) (2)
- Modelling a Constant Supersaturation Precipitator (2000) (2)
- Software Carpentry: Version Control with Git (2015) (1)
- Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers (2020) (1)
- Stabilisation of Aragonite: The Role of Mg2+ and Other Impurity Ions (2019) (1)
- Jason Cowie - Curtin Institute for Computation (2017) (0)
- Atomistic simulation of the measurement of mechanical properties of gold nanorods by AFM (2017) (0)
- Inhibition of ice growth by a supramolecular assembly (2016) (0)
- Visualisation, virtual systems, cultural visualisation - Curtin Institute for Computation | Curtin University, Perth, Australia (2015) (0)
- Processing Imaging problems on insulators : What can be learnt from NC-AFM modelling on CaF 2 ? (2001) (0)
- Jodi Cant - Curtin Institute for Computation (2017) (0)
- Supplementary information Tip Dependence of Three-Dimensional Scanning Force Microscopy Images of Calcite-Water Interfaces Investigated by Simulation and Experiments (2020) (0)
- Tracking knowledge exchange events from social media and scholarly usage data - Curtin Institute for Computation (2017) (0)
- Does AFM Really See Atoms at the Surface? (1997) (0)
- Experimental and Computational Studies of Incorporation of Cyano Transition Metal Complexes in Potassium Chloride Crystals (2006) (0)
- Mike Schulze - Curtin Institute for Computation (2017) (0)
- Visualisation and interaction tool for bioinformatics laboratories - Curtin Institute for Computation (2017) (0)
- Doug Bester - Curtin Institute for Computation (2017) (0)
- Exploring the epoch of reionisation with wavelets - Curtin Institute for Computation (2016) (0)
- Role of macromolecular crowding on the structure and stability of proteins - Curtin Institute for Computation (2017) (0)
- elsa - Curtin Institute for Computation (2017) (0)
- Interactive visualisation of sports game analytical data (InVisAn) - Curtin Institute for Computation (2017) (0)
- An image processing approach to monitor crystal growth (1998) (0)
- Optimal vessel scheduling in offshore energy projects - Curtin Institute for Computation (2017) (0)
- Angular power spectrum with MWA - Curtin Institute for Computation (2016) (0)
- Proceedings of the 5th International Conference on Computer Graphics and Interactive Techniques in Australasia and Southeast Asia 2007, Perth, Western Australia, 1-4 December 2007 (2007) (0)
- David Abramson - Curtin Institute for Computation (2017) (0)
- Boehmite Derived γ-Alumina System. Part 1. Structural Evolution with Temperature, with the Identification and Structural Determination of a New Transition Phase, γ′-Alumina. (2004) (0)
- Sifting for Astrophysical Gems in the Spectral Domain - Curtin Institute for Computation (2016) (0)
- Folding and aggregation of proteins and ion transfer at electrified liquid-liquid interfaces - Curtin Institute for Computation (2017) (0)
- Machine learning techniques for the Square Kilometre Array - Curtin Institute for Computation (2017) (0)
- Chris Rasmussen - Curtin Institute for Computation (2017) (0)
- iter - Curtin Institute for Computation (2017) (0)
- Radio transients in the galactic plane - Curtin Institute for Computation (2016) (0)
- Hybrid Approaches to Understand Martian Water-Ice Cloud Properties for Planetary Atmospheric Applications (2019) (0)
- Chris Counsell - Curtin Institute for Computation (2017) (0)
- Elsa Jordaan - Curtin Institute for Computation (2017) (0)
- Water and energy optimization through process integration in industrial processes - Curtin Institute for Computation (2017) (0)
- The folding and aggregation of the Tau protein in Alzheimer’s disease - Curtin Institute for Computation (2017) (0)
- Computation, research, postgraduate studies - Curtin Institute for Computation | Curtin University, Perth, Australia (2015) (0)
- Perceptive informatics: data visualisation, interaction, and human perception - Curtin Institute for Computation (2017) (0)
- Matthew Schneider - Curtin Institute for Computation (2017) (0)
- Verification of energy minimization multiscale (EMMS) drag model by discrete element method (DEM) simulations - Curtin Institute for Computation (2017) (0)
- Chris Moran - Curtin Institute for Computation (2017) (0)
- Advisory Board - Curtin Institute for Computation (2017) (0)
- Calculated structures and energies of molecular crystals using dispersion corrected density functionals (2014) (0)
- Powder di ff raction and crystal structure prediction identify four new coumarin polymorphs † EDGE ARTICLE (2017) (0)
- Quasi-static Deformation Simulations of Molecular Crystals (2023) (0)
- Visiting Researcher Scheme - Curtin Institute for Computation (2016) (0)
- Linking Additive Structures to Nanoparticle Properties (2005) (0)
- Processing and visualisation of large 3D geochemical atom probe datasets - Curtin Institute for Computation (2017) (0)
- Collision data for fusion plasma modeling - Curtin Institute for Computation (2017) (0)
- Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface (2014) (0)
- An efficient technique for calculating solvation effects on surface structures and energetics (2006) (0)
- Input and selected output files for simulations of sunset yellow dimers (2014) (0)
- Mechanisms of Atomic-resolution FM-AFM Imaging of Calcite Surface in Water (2016) (0)
- Operational Research Support Scheme - Curtin Institute for Computation (2016) (0)
- The scale and scope of non-profit scholarly publishing - Curtin Institute for Computation (2017) (0)
- Enantioselective binding of additives to chiral crystals (2012) (0)
- An Effective Cross-Matching Framework for Catalogues and Images - Curtin Institute for Computation (2016) (0)
- Atomistic theory of the interaction between AFM and ionic surfaces (1995) (0)
- SIESTA input and output files for calculations on the S22 data set (2011) (0)
- An Investigation on the Uncertainty in Batch Gibbsite Precipitation Experimental Data (2000) (0)
- Mission and Objectives - Curtin Institute for Computation (2017) (0)
- The amyloid beta-amylin interaction: a molecular link between diabetes and Alzheimer’s disease - Curtin Institute for Computation (2017) (0)
- Brendan Dalton - Curtin Institute for Computation (2017) (0)
- Molecular design of biomaterials for the delivery of therapeutic proteins - Curtin Institute for Computation (2017) (0)
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What Schools Are Affiliated With Andrew Rohl?
Andrew Rohl is affiliated with the following schools:
