| Year |
Citation |
Score |
| 2023 |
Spackman PR, Spackman MA, Gale JD. A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter. Iucrj. 10: 754-765. PMID 37903099 DOI: 10.1107/S2052252523008941 |
0.716 |
|
| 2023 |
Spackman PR, Walisinghe AJ, Anderson MW, Gale JD. CrystalClear: an open, modular protocol for predicting molecular crystal growth from solution. Chemical Science. 14: 7192-7207. PMID 37416706 DOI: 10.1039/d2sc06761g |
0.706 |
|
| 2023 |
Kraus P, Raiteri P, Gale JD. Computational workflows for perovskites: case study for lanthanide manganites. Physical Chemistry Chemical Physics : Pccp. PMID 37194375 DOI: 10.1039/d3cp00041a |
0.621 |
|
| 2021 |
Gale JD, LeBlanc LM, Spackman PR, Silvestri A, Raiteri P. A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination. Journal of Chemical Theory and Computation. PMID 34735764 DOI: 10.1021/acs.jctc.1c00832 |
0.764 |
|
| 2020 |
Hill AR, Cubillas P, Gebbie-Rayet JT, Trueman M, de Bruyn N, Harthi ZA, Pooley RJS, Attfield MP, Blatov VA, Proserpio DM, Gale JD, Akporiaye D, Arstad B, Anderson MW. : a generic computer program for Monte Carlo modelling of crystal growth. Chemical Science. 12: 1126-1146. PMID 34163880 DOI: 10.1039/d0sc05017b |
0.512 |
|
| 2020 |
Raiteri P, Kraus P, Gale JD. Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface. The Journal of Chemical Physics. 153: 164714. PMID 33138425 DOI: 10.1063/5.0027876 |
0.575 |
|
| 2020 |
García A, Papior N, Akhtar A, Artacho E, Blum V, Bosoni E, Brandimarte P, Brandbyge M, Cerdá JI, Corsetti F, Cuadrado R, Dikan V, Ferrer J, Gale J, García-Fernández P, et al. Siesta: Recent developments and applications. The Journal of Chemical Physics. 152: 204108. PMID 32486661 DOI: 10.1063/5.0005077 |
0.337 |
|
| 2020 |
Raiteri P, Schuitemaker A, Gale JD. Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics. The Journal of Physical Chemistry. B. PMID 32259444 DOI: 10.1021/Acs.Jpcb.0C01582 |
0.306 |
|
| 2020 |
Lu BQ, Willhammar T, Sun BB, Hedin N, Gale JD, Gebauer D. Introducing the crystalline phase of dicalcium phosphate monohydrate. Nature Communications. 11: 1546. PMID 32210234 DOI: 10.1038/S41467-020-15333-6 |
0.33 |
|
| 2020 |
Brugman SJT, Raiteri P, Accordini P, Megens F, Gale JD, Vlieg E. The Calcite (104) Surface - Electrolyte Structure: a 3D Comparison of Surface X-ray Diffraction and Simulations Journal of Physical Chemistry C. 124: 18564-18575. DOI: 10.1021/Acs.Jpcc.0C04094 |
0.301 |
|
| 2019 |
Silvestri A, Ataman E, Budi A, Stipp SSL, Gale JD, Raiteri P. Wetting Properties of the CO-Water-Calcite System via Molecular Simulations: Shape and Size Effects. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 31714788 DOI: 10.1021/Acs.Langmuir.9B02881 |
0.309 |
|
| 2019 |
Stawski TM, Van Driessche AES, Besselink R, Byrne EH, Raiteri P, Gale JD, Benning LG. The Structure of CaSO4 Nanorods: The Precursor of Gypsum The Journal of Physical Chemistry C. 123: 23151-23158. DOI: 10.1021/Acs.Jpcc.9B04268 |
0.37 |
|
| 2019 |
Reischl B, Raiteri P, Gale JD, Rohl AL. Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces The Journal of Physical Chemistry C. 123: 14985-14992. DOI: 10.1021/Acs.Jpcc.9B00939 |
0.314 |
|
| 2019 |
Lu B, Garcia NA, Chevrier DM, Zhang P, Raiteri P, Gale JD, Gebauer D. Short-Range Structure of Amorphous Calcium Hydrogen Phosphate Crystal Growth & Design. 19: 3030-3038. DOI: 10.1021/Acs.Cgd.9B00274 |
0.318 |
|
| 2018 |
Svane KL, Bristow JK, Gale JD, Walsh A. Vacancy defect configurations in the metal-organic framework UiO-66: energetics and electronic structure. Journal of Materials Chemistry. A. 6: 8507-8513. PMID 30009026 DOI: 10.1039/C7Ta11155J |
0.335 |
|
| 2018 |
Söngen H, Reischl B, Miyata K, Bechstein R, Raiteri P, Rohl AL, Gale JD, Fukuma T, Kühnle A. Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy. Physical Review Letters. 120: 116101. PMID 29601750 DOI: 10.1103/Physrevlett.120.116101 |
0.35 |
|
| 2018 |
Garcia N, Raiteri P, Vlieg E, Gale J. Water Structure, Dynamics and Ion Adsorption at the Aqueous {010} Brushite Surface Minerals. 8: 334. DOI: 10.3390/Min8080334 |
0.353 |
|
| 2018 |
Demichelis R, Schuitemaker A, Garcia NA, Koziara KB, De La Pierre M, Raiteri P, Gale JD. Simulation of Crystallization of Biominerals Annual Review of Materials Research. 48: 327-352. DOI: 10.1146/Annurev-Matsci-070317-124327 |
0.351 |
|
| 2018 |
Li C, Shtukenberg AG, Carter DJ, Cui X, Olson I, Rohl AL, Gale JD, Raiteri P, Kahr B. Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals The Journal of Physical Chemistry C. 122: 25085-25091. DOI: 10.1021/Acs.Jpcc.8B08261 |
0.318 |
|
| 2018 |
Mei Y, Liu W, Brugger J, Sherman DM, Gale JD. The dissociation mechanism and thermodynamic properties of HCl(aq) in hydrothermal fluids (to 700 °C, 60 kbar) by ab initio molecular dynamics simulations Geochimica Et Cosmochimica Acta. 226: 84-106. DOI: 10.1016/J.Gca.2018.01.017 |
0.316 |
|
| 2017 |
Demichelis R, Garcia NA, Raiteri P, Innocenti Malini R, Freeman CL, Harding JH, Gale JD. Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation. The Journal of Physical Chemistry. B. PMID 29231729 DOI: 10.1021/Acs.Jpcb.7B10697 |
0.356 |
|
| 2017 |
Wang Y, Arandiyan H, Tahini HA, Scott J, Tan X, Dai H, Gale JD, Rohl AL, Smith SC, Amal R. The controlled disassembly of mesostructured perovskites as an avenue to fabricating high performance nanohybrid catalysts. Nature Communications. 8: 15553. PMID 28541308 DOI: 10.1038/Ncomms15553 |
0.316 |
|
| 2017 |
De La Pierre M, Raiteri P, Stack AG, Gale JD. Uncovering the Atomistic Mechanism for Calcite Step Growth. Angewandte Chemie (International Ed. in English). PMID 28407395 DOI: 10.1002/Anie.201701701 |
0.308 |
|
| 2017 |
Anderson MW, Gebbie-Rayet JT, Hill AR, Farida N, Attfield MP, Cubillas P, Blatov VA, Proserpio DM, Akporiaye D, Arstad B, Gale JD. Predicting crystal growth via a unified kinetic three-dimensional partition model. Nature. PMID 28371799 DOI: 10.1038/Nature21684 |
0.572 |
|
| 2017 |
Nalbach M, Raiteri P, Klassen S, Schäfer S, Gale JD, Bechstein R, Kühnle A. Where Is the Most Hydrophobic Region? Benzopurpurine Self-Assembly at the Calcite–Water Interface The Journal of Physical Chemistry C. 121: 24144-24151. DOI: 10.1021/Acs.Jpcc.7B09825 |
0.319 |
|
| 2017 |
Byrne EH, Raiteri P, Gale JD. Computational Insight into Calcium–Sulfate Ion Pair Formation The Journal of Physical Chemistry C. 121: 25956-25966. DOI: 10.1021/Acs.Jpcc.7B09820 |
0.332 |
|
| 2017 |
Silvestri A, Budi A, Ataman E, Olsson MHM, Andersson MP, Stipp SLS, Gale JD, Raiteri P. A Quantum Mechanically Derived Force Field To Predict CO2Adsorption on Calcite {10.4} in an Aqueous Environment The Journal of Physical Chemistry C. 121: 24025-24035. DOI: 10.1021/Acs.Jpcc.7B06700 |
0.323 |
|
| 2016 |
Reischl B, Raiteri P, Gale JD, Rohl AL. Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy? Physical Review Letters. 117: 226101. PMID 27925727 DOI: 10.1103/Physrevlett.117.226101 |
0.309 |
|
| 2016 |
Bristow JK, Skelton JM, Svane KL, Walsh A, Gale JD. A general forcefield for accurate phonon properties of metal-organic frameworks. Physical Chemistry Chemical Physics : Pccp. PMID 27731872 DOI: 10.1039/C6Cp05106E |
0.355 |
|
| 2016 |
Bristow JK, Svane KL, Tiana D, Skelton JM, Gale JD, Walsh A. Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 120: 9276-9281. PMID 27610208 DOI: 10.1021/Acs.Jpcc.6B01659 |
0.341 |
|
| 2016 |
Kellermeier M, Raiteri P, Berg JK, Kempter A, Gale JD, Gebauer D. Entropy Drives Calcium Carbonate Ion Association. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27540706 DOI: 10.1002/Cphc.201600653 |
0.31 |
|
| 2016 |
Zhao W, Sharma N, Jones F, Raiteri P, Gale JD, Demichelis R. Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study Crystal Growth and Design. 16: 5954-5965. DOI: 10.1021/Acs.Cgd.6B01005 |
0.321 |
|
| 2016 |
De La Pierre M, Raiteri P, Gale JD. Structure and Dynamics of Water at Step Edges on the Calcite {1014} Surface Crystal Growth and Design. 16: 5907-5914. DOI: 10.1021/Acs.Cgd.6B00957 |
0.319 |
|
| 2016 |
Ji Y, Kowalski PM, Neumeier S, Deissmann G, Kulriya PK, Gale JD. Atomistic modeling and experimental studies of radiation damage in monazite-type LaPO4 ceramics Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. DOI: 10.1016/J.Nimb.2016.09.031 |
0.34 |
|
| 2015 |
Pigott JS, Wright K, Gale JD, Panero WR. Calculation of the energetics of water incorporation in majorite garnet American Mineralogist. 100: 1065-1075. DOI: 10.2138/Am-2015-5063 |
0.31 |
|
| 2015 |
Raiteri P, Demichelis R, Gale JD. Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation Journal of Physical Chemistry C. 119: 24447-24458. DOI: 10.1021/Acs.Jpcc.5B07532 |
0.355 |
|
| 2014 |
Zeitler TR, Greathouse JA, Gale JD, Cygan RT. Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 118: 7946-7953. PMID 24803972 DOI: 10.1021/Jp411092B |
0.322 |
|
| 2014 |
De La Pierre M, Demichelis R, Wehrmeister U, Jacob DE, Raiteri P, Gale JD, Orlando R. Probing the multiple structures of vaterite through combined computational and experimental Raman spectroscopy Journal of Physical Chemistry C. 118: 27493-27501. DOI: 10.1021/Jp509958D |
0.33 |
|
| 2014 |
Demichelis R, Raiteri P, Gale JD. Structure of hydrated calcium carbonates: A first-principles study Journal of Crystal Growth. 401: 33-37. DOI: 10.1016/J.Jcrysgro.2013.10.064 |
0.32 |
|
| 2014 |
Heberling F, Vinograd VL, Polly R, Gale JD, Heck S, Rothe J, Bosbach D, Geckeis H, Winkler B. A thermodynamic adsorption/entrapment model for selenium(IV) coprecipitation with calcite Geochimica Et Cosmochimica Acta. 134: 16-38. DOI: 10.1016/J.Gca.2014.02.044 |
0.373 |
|
| 2013 |
Roach DL, Ross DK, Gale JD, Taylor JW. The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium. Journal of Applied Crystallography. 46: 1755-1770. PMID 24282332 DOI: 10.1107/S0021889813023728 |
0.314 |
|
| 2013 |
Raiteri P, Demichelis R, Gale JD. Development of accurate force fields for the simulation of biomineralization. Methods in Enzymology. 532: 3-23. PMID 24188760 DOI: 10.1016/B978-0-12-416617-2.00001-1 |
0.351 |
|
| 2013 |
Wallace AF, Hedges LO, Fernandez-Martinez A, Raiteri P, Gale JD, Waychunas GA, Whitelam S, Banfield JF, De Yoreo JJ. Microscopic evidence for liquid-liquid separation in supersaturated CaCO3 solutions. Science (New York, N.Y.). 341: 885-9. PMID 23970697 DOI: 10.1126/Science.1230915 |
0.307 |
|
| 2013 |
Stack AG, Gale JD, Raiteri P. Virtual probes of mineral-water interfaces: The more flops, the better! Elements. 9: 211-216. DOI: 10.2113/Gselements.9.3.211 |
0.363 |
|
| 2013 |
Zhang F, Gale JD, Uberuaga BP, Stanek CR, Marks NA. Importance of dispersion in density functional calculations of cesium chloride and its related halides Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.054112 |
0.367 |
|
| 2013 |
Song Q, Wang B, Deng K, Feng X, Wagner M, Gale JD, Müllen K, Zhi L. Graphenylene, a unique two-dimensional carbon network with nondelocalized cyclohexatriene units Journal of Materials Chemistry C. 1: 38-41. DOI: 10.1039/C2Tc00006G |
0.317 |
|
| 2013 |
Demichelis R, Raiteri P, Gale JD, Dovesi R. Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate Journal of Physical Chemistry C. 117: 17814-17823. DOI: 10.1021/Jp4048105 |
0.351 |
|
| 2013 |
Fenter P, Kerisit S, Raiteri P, Gale JD. Is the calcite-water interface understood? Direct comparisons of molecular dynamics simulations with specular X-ray reflectivity data Journal of Physical Chemistry C. 117: 5028-5042. DOI: 10.1021/Jp310943S |
0.351 |
|
| 2013 |
Demichelis R, Raiteri P, Gale JD, Dovesi R. The multiple structures of vaterite Crystal Growth and Design. 13: 2247-2251. DOI: 10.1021/Cg4002972 |
0.344 |
|
| 2012 |
Spagnoli D, Gale JD. Atomistic theory and simulation of the morphology and structure of ionic nanoparticles. Nanoscale. 4: 1051-67. PMID 22139365 DOI: 10.1039/C1Nr11106J |
0.319 |
|
| 2012 |
Stack AG, Raiteri P, Gale JD. Accurate rates of the complex mechanisms for growth and dissolution of minerals using a combination of rare-event theories. Journal of the American Chemical Society. 134: 11-4. PMID 21721566 DOI: 10.1021/Ja204714K |
0.308 |
|
| 2012 |
Arbeck D, Haussühl E, Vinograd VL, Winkler B, Paulsen N, Haussühl S, Milman V, Gale JD. Elastic stiffness coefficients of thenardite and their pressure and temperature dependence Zeitschrift Fur Kristallographie. 227: 503-513. DOI: 10.1524/Zkri.2012.1476 |
0.321 |
|
| 2012 |
Bilić A, Gale JD, Sanvito S. Erratum: From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport [Phys. Rev. B84, 205436 (2011)] Physical Review B. 86. DOI: 10.1103/Physrevb.86.039905 |
0.311 |
|
| 2012 |
Demichelis R, Raiteri P, Gale JD, Dovesi R. A new structural model for disorder in vaterite from first-principles calculations Crystengcomm. 14: 44-47. DOI: 10.1039/C1Ce05976A |
0.343 |
|
| 2012 |
Hughes ZE, Shearer CJ, Shapter J, Gale JD. Simulation of water transport through functionalized single-walled carbon nanotubes (SWCNTs) Journal of Physical Chemistry C. 116: 24943-24953. DOI: 10.1021/Jp307679H |
0.307 |
|
| 2011 |
Gale JD, Raiteri P, van Duin AC. A reactive force field for aqueous-calcium carbonate systems. Physical Chemistry Chemical Physics : Pccp. 13: 16666-79. PMID 21850319 DOI: 10.1039/C1Cp21034C |
0.312 |
|
| 2011 |
Raiteri P, Gale JD, Bussi G. Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 334213. PMID 21813946 DOI: 10.1088/0953-8984/23/33/334213 |
0.336 |
|
| 2011 |
Bilić A, Gale JD, Sanvito S. From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.205436 |
0.306 |
|
| 2011 |
Hughes ZE, Carrington LA, Raiteri P, Gale JD. A computational investigation into the suitability of purely siliceous zeolites as reverse osmosis membranes Journal of Physical Chemistry C. 115: 4063-4075. DOI: 10.1021/Jp109591F |
0.34 |
|
| 2010 |
Raiteri P, Gale JD. Water is the key to nonclassical nucleation of amorphous calcium carbonate. Journal of the American Chemical Society. 132: 17623-34. PMID 21090620 DOI: 10.1021/Ja108508K |
0.308 |
|
| 2010 |
Walker AM, Civalleri B, Slater B, Mellot-Draznieks C, Corà F, Zicovich-Wilson CM, Román-Pérez G, Soler JM, Gale JD. Flexibility in a metal-organic framework material controlled by weak dispersion forces: the bistability of MIL-53(Al). Angewandte Chemie (International Ed. in English). 49: 7501-3. PMID 20818633 DOI: 10.1002/Anie.201002413 |
0.303 |
|
| 2010 |
Gale JD, Wright K. Lattice dynamics from force-fields as a technique for mineral physics Reviews in Mineralogy and Geochemistry. 71: 391-411. DOI: 10.2138/Rmg.2010.71.18 |
0.331 |
|
| 2010 |
Gale JD, Wright K, Hudson-Edwdwards KA. A first-principles determination of the orientation of H3O + in hydronium alunite American Mineralogist. 95: 1109-1112. DOI: 10.2138/Am.2010.3537 |
0.345 |
|
| 2010 |
Vinograd VL, Safonov OG, Wilson DJ, Perchuk LL, Bindi L, Gale JD, Winkler B. Atomistic model of diopside-K-jadeite (CaMgSi2O6-KAlSi2O6) solid solution Petrology. 18: 447-459. DOI: 10.1134/S0869591110040089 |
0.347 |
|
| 2010 |
Spagnoli D, Refson K, Wright K, Gale JD. Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.094106 |
0.335 |
|
| 2010 |
Zhang F, Walker AM, Wright K, Gale JD. Defects and dislocations in MgO: Atomic scale models of impurity segregation and fast pipe diffusion Journal of Materials Chemistry. 20: 10445-10451. DOI: 10.1039/C0Jm01550D |
0.338 |
|
| 2010 |
Raiteri P, Gale JD, Quigley D, Rodger PM. 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. 114: 5997-6010. DOI: 10.1021/Jp910977A |
0.339 |
|
| 2010 |
Devine B, Jang I, Kemper T, Lee D, Gale JD, Iordanova N, Sinnott SB. Multilevel computational analysis of fluorocarbon polyatomic deposition on diamond Journal of Physical Chemistry C. 114: 12535-12544. DOI: 10.1021/Jp100667N |
0.349 |
|
| 2009 |
Devanathan R, Thevuthasan S, Gale JD. Defect interactions and ionic transport in scandia stabilized zirconia Physical Chemistry Chemical Physics. 11: 5506-5511. PMID 19551221 DOI: 10.1039/B902764E |
0.31 |
|
| 2009 |
Bilić A, Gale JD. Ground state structure of BaZrO3: A comparative first-principles study Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.174107 |
0.362 |
|
| 2009 |
Panduwinata D, Gale JD. A first principles investigation of lithium intercalation in TiO 2-B Journal of Materials Chemistry. 19: 3931-3940. DOI: 10.1039/B902683E |
0.302 |
|
| 2008 |
Vinograd VL, Bosbach D, Winkler B, Gale JD. Subsolidus phase relations in Ca2Mo2O8-NaEuMo2O8-powellite solid solution predicted from static lattice energy calculations and Monte Carlo simulations. Physical Chemistry Chemical Physics : Pccp. 10: 3509-18. PMID 18548156 DOI: 10.1039/B801912F |
0.383 |
|
| 2008 |
Cankurtaran BO, Gale JD, Ford MJ. First principles calculations using density matrix divide-and-conquer within the SIESTA methodology Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/29/294208 |
0.301 |
|
| 2008 |
Bilić A, Gale JD. Simulation of proton diffusion in In-doped CaZrO3 Solid State Ionics. 179: 871-874. DOI: 10.1016/J.Ssi.2008.01.034 |
0.359 |
|
| 2008 |
Jalkanen KJ, Gale JD, Jalkanen GJ, McIntosh DF, El-Azhary AA, Jensen GM. Trans-1,2-Dicyano-cyclopropane and other cyano-cyclopropane derivatives : AAAA theoretical and experimental VA, VCD, Raman and ROA spectroscopic study Theoretical Chemistry Accounts. 119: 211-229. DOI: 10.1007/S00214-007-0391-6 |
0.318 |
|
| 2007 |
Vinograd VL, Juarez-Arellano EA, Lieb A, Knorr K, Schnick W, Gale JD, Winkler B. Coupled Al/Si and O/N order/disorder in BaYb[Si4–xAlxOxN7–x]sialon Zeitschrift Fur Kristallographie. DOI: 10.5282/Ubm/Epub.14465 |
0.33 |
|
| 2007 |
Vinograd VL, Juarez-Arellano EA, Lieb A, Knorr K, Schnick W, Gale JD, Winkler B. Coupled Al/Si and O/N order/disorder in BaYb[Si4-xAl xOxN7-x] sialon: Neutron powder diffraction and Monte Carlo simulations Zeitschrift Fur Kristallographie. 222: 402-415. DOI: 10.1524/Zkri.2007.222.8.402 |
0.324 |
|
| 2007 |
Vinograd VL, Perchuk LL, Gerya TV, Putnis A, Winkler B, Gale JD. Order/disorder phase transition in cordierite and its possible relationship to the development of symplectite reaction textures in granulites Petrology. 15: 427-440. DOI: 10.1134/S0869591107050013 |
0.346 |
|
| 2007 |
Roach DL, Gale JD, Ross DK. Scatter: A New Inelastic Neutron Scattering Simulation Subroutine for GULP Neutron News. 18: 21-23. DOI: 10.1080/10448630701492475 |
0.337 |
|
| 2007 |
Gale JD, Rohl AL. An efficient technique for the prediction of solvent-dependent morphology: The COSMIC method Molecular Simulation. 33: 1237-1246. DOI: 10.1080/08927020701713902 |
0.383 |
|
| 2007 |
Piana S, Jones F, Gale JD. Aspartic acid as a crystal growth catalyst Crystengcomm. 9: 1187-1191. DOI: 10.1039/B708260F |
0.323 |
|
| 2007 |
Blanchard M, Wright K, Gale JD, Catlow CRA. Adsorption of as(OH)3 on the (001) surface of FeS2 pyrite: A quantum-mechanical DFT study Journal of Physical Chemistry C. 111: 11390-11396. DOI: 10.1021/Jp072468V |
0.345 |
|
| 2007 |
Bilić A, Gale JD. Proton mobility in the in-doped CaZrO3 perovskite oxide Chemistry of Materials. 19: 2842-2851. DOI: 10.1021/Cm070291B |
0.356 |
|
| 2007 |
Vinograd VL, Burton BP, Gale JD, Allan NL, Winkler B. Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations Geochimica Et Cosmochimica Acta. 71: 974-983. DOI: 10.1016/J.Gca.2006.11.008 |
0.402 |
|
| 2007 |
Berry AJ, Walker AM, Hermann J, O'Neill HSC, Foran GJ, Gale JD. Titanium substitution mechanisms in forsterite Chemical Geology. 242: 176-186. DOI: 10.1016/J.Chemgeo.2007.03.010 |
0.316 |
|
| 2007 |
Vinograd VL, Gale JD, Winkler B. Thermodynamics of mixing in diopside-jadeite, CaMgSi2 O6-NaAlSi2O6, solid solution from static lattice energy calculations Physics and Chemistry of Minerals. 34: 713-725. DOI: 10.1007/S00269-007-0189-Z |
0.358 |
|
| 2006 |
Carter DJ, Rohl AL, Gale JD. Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP). Journal of Chemical Theory and Computation. 2: 797-800. PMID 26626685 DOI: 10.1021/Ct060012W |
0.333 |
|
| 2006 |
Piana S, Jones F, Gale JD. Assisted desolvation as a key kinetic step for crystal growth. Journal of the American Chemical Society. 128: 13568-74. PMID 17031971 DOI: 10.1021/Ja064706Q |
0.34 |
|
| 2006 |
Skomurski FN, Ewing RC, Rohl AL, Gale JD, Becker U. Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100) American Mineralogist. 91: 1761-1772. DOI: 10.2138/Am.2006.2180 |
0.331 |
|
| 2006 |
Austen KF, Wright K, Slater B, Gale JD. Computational investigation into the adsorption of pollutants onto mineral surfaces: Arsenate and dolomite Materials Research Society Symposium Proceedings. 930: 60-65. DOI: 10.1557/Proc-0930-Jj05-04 |
0.334 |
|
| 2006 |
Ford MJ, Hoft RC, Gale JD. Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory Molecular Simulation. 32: 1219-1225. DOI: 10.1080/08927020601052872 |
0.34 |
|
| 2006 |
Lowe JL, Rohl AL, Gale JD, Smith PG, Parkinson GM. Incorporation of impurity anions into DSP: Insights into structure and stability from computer modelling Molecular Simulation. 32: 35-44. DOI: 10.1080/08927020500529301 |
0.379 |
|
| 2006 |
Vinograd VL, Winkler B, Putnis A, Kroll H, Milman V, Gale JD, Fabrichnaya OB. Thermodynamics of pyrope-majorite, Mg3Al2Si 3O12-Mg4Si4O12, solid solution from atomistic model calculations Molecular Simulation. 32: 85-99. DOI: 10.1080/08927020500501599 |
0.348 |
|
| 2006 |
Devanathan R, Weber WJ, Singhal SC, Gale JD. Computer simulation of defects and oxygen transport in yttria-stabilized zirconia Solid State Ionics. 177: 1251-1258. DOI: 10.1016/J.Ssi.2006.06.030 |
0.302 |
|
| 2006 |
Piana S, Gale JD. Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution Journal of Crystal Growth. 294: 46-52. DOI: 10.1016/J.Jcrysgro.2006.05.020 |
0.309 |
|
| 2006 |
Rohl A, Gale J. An efficient technique for calculating solvation effects on surface structures and energetics Geochimica Et Cosmochimica Acta. 70: A537. DOI: 10.1016/J.Gca.2006.06.991 |
0.327 |
|
| 2006 |
Vinograd VL, Winkler B, Putnis A, Gale JD, Sluiter MHF. Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions Chemical Geology. 225: 304-313. DOI: 10.1016/J.Chemgeo.2005.08.023 |
0.35 |
|
| 2006 |
Vinograd VL, Winkler B, Wilson DJ, Putnis A, Gale JD. Monte Carlo simulation of mixing in Ca3Fe2 Ge3O12-Ca4Ge4O12 garnets and implications for the thermodynamic stability of pyrope-majorite solid solution Physics and Chemistry of Minerals. 33: 533-544. DOI: 10.1007/S00269-006-0099-5 |
0.386 |
|
| 2005 |
Austen KF, Wright K, Slater B, Gale JD. The interaction of dolomite surfaces with metal impurities: a computer simulation study. Physical Chemistry Chemical Physics : Pccp. 7: 4150-6. PMID 16474881 DOI: 10.1039/B510454H |
0.347 |
|
| 2005 |
Piana S, Reyhani M, Gale JD. Simulating micrometre-scale crystal growth from solution. Nature. 438: 70-3. PMID 16267550 DOI: 10.1038/Nature04173 |
0.344 |
|
| 2005 |
Walker AM, Gale JD, Slater B, Wright K. Atomic scale modelling of the cores of dislocations in complex materials part 2: applications. Physical Chemistry Chemical Physics : Pccp. 7: 3235-42. PMID 16240037 DOI: 10.1039/B505716G |
0.361 |
|
| 2005 |
Walker AM, Gale JD, Slater B, Wright K. Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology. Physical Chemistry Chemical Physics : Pccp. 7: 3227-34. PMID 16240036 DOI: 10.1039/B505612H |
0.343 |
|
| 2005 |
Piana S, Gale JD. Understanding the barriers to crystal growth: dynamical simulation of the dissolution and growth of urea from aqueous solution. Journal of the American Chemical Society. 127: 1975-82. PMID 15701033 DOI: 10.1021/Ja043395L |
0.34 |
|
| 2005 |
Hantsch U, Winkler B, Pickard CJ, Gale JD, Warren MC, Milman V, Mauri F. Theoretical investigation of moganite European Journal of Mineralogy. 17: 21-30. DOI: 10.1127/0935-1221/2005/0017-0021 |
0.364 |
|
| 2005 |
Paglia G, Rohl AL, Buckley CE, Gale JD. Determination of the structure of γ-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 - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.224115 |
0.384 |
|
| 2005 |
Senyshyn A, Ehrenberg H, Vasylechko L, Gale JD, Bismayer U. Computational study of LnGaO 3 (Ln = La-Gd) perovskites Journal of Physics Condensed Matter. 17: 6217-6234. DOI: 10.1088/0953-8984/17/39/008 |
0.36 |
|
| 2005 |
Chantrenne P, Barrat JL, Blase X, Gale JD. An analytical model for the thermal conductivity of silicon nanostructures Journal of Applied Physics. 97. DOI: 10.1063/1.1898437 |
0.309 |
|
| 2005 |
Sastre G, Gale JD. Derivation of an interatomic potential for fluoride-containing microporous silicates and germanates Chemistry of Materials. 17: 730-740. DOI: 10.1021/Cm048406O |
0.325 |
|
| 2005 |
Coombes DS, Catlow CRA, Gale JD, Rohl AL, Price SL. Calculation of attachment energies and relative volume growth rates as an aid to polymorph prediction Crystal Growth and Design. 5: 879-885. DOI: 10.1021/Cg049707D |
0.356 |
|
| 2005 |
Hobbs C, Kantorovich L, Gale JD. An ab initio study of C60 adsorption on the Si(0 0 1) surface Surface Science. 591: 45-55. DOI: 10.1016/J.Susc.2005.06.038 |
0.307 |
|
| 2005 |
Blanchard M, Wright K, Gale JD. A computer simulation study of OH defects in Mg2SiO4 and Mg2GeO4 spinels Physics and Chemistry of Minerals. 32: 585-593. DOI: 10.1007/S00269-005-0036-Z |
0.336 |
|
| 2004 |
Walker AM, Slater B, Gale JD, Wright K. Predicting the structure of screw dislocations in nanoporous materials. Nature Materials. 3: 715-20. PMID 15359343 DOI: 10.1038/Nmat1213 |
0.378 |
|
| 2004 |
Foster AS, Gal AY, Gale JD, Lee YJ, Nieminen RM, Shluger AL. Interaction of silicon dangling bonds with insulating surfaces. Physical Review Letters. 92: 036101. PMID 14753889 DOI: 10.1103/Physrevlett.92.036101 |
0.317 |
|
| 2004 |
Woodley SM, Catlow CR, Battle PD, Gale JD. The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach. Chemical Communications (Cambridge, England). 22-3. PMID 14737313 DOI: 10.1039/B312526B |
0.535 |
|
| 2004 |
Tuble SC, Anwar J, Gale JD. An approach to developing a force field for molecular simulation of martensitic phase transitions between phases with subtle differences in energy and structure. Journal of the American Chemical Society. 126: 396-405. PMID 14709107 DOI: 10.1021/Ja0356131 |
0.336 |
|
| 2004 |
Vinograd VL, Sluitter MHF, Winkler B, Putnis A, Hålenius U, Gale JD, Becker U. Thermodynamics of mixing and ordering in pyrope - Grossular solid solution Mineralogical Magazine. 68: 101-121. DOI: 10.1180/0026461046810174 |
0.336 |
|
| 2004 |
Pandey R, Gale JD, Sampath SK, Recio JM. Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate Journal of the American Ceramic Society. 82: 3337-3341. DOI: 10.1111/J.1151-2916.1999.Tb02248.X |
0.335 |
|
| 2004 |
Ripalda JM, Gale JD, Jones TS. Hydrogen-bridge bonding on semiconductor surfaces: Density-functional calculations Physical Review B - Condensed Matter and Materials Physics. 70: 1-4. DOI: 10.1103/Physrevb.70.245314 |
0.308 |
|
| 2004 |
Chan JA, Montanari B, Gale JD, Bennington SM, Taylor JW, Harrison NM. Magnetic properties of polymerized C60: The influence of defects and hydrogen Physical Review B - Condensed Matter and Materials Physics. 70. DOI: 10.1103/Physrevb.70.041403 |
0.312 |
|
| 2004 |
Wright K, Gale JD. Interatomic potentials for the simulation of the zinc-blende and wurtzite forms of ZnS and CdS: Bulk structure, properties, and phase stability Physical Review B - Condensed Matter and Materials Physics. 70. DOI: 10.1103/Physrevb.70.035211 |
0.306 |
|
| 2004 |
Woodley SM, Battle PD, Gale JD, Catlow CRA. Prediction of inorganic crystal framework structures. Part 1: Using a genetic algorithm and an indirect approach to exclusion zones Physical Chemistry Chemical Physics. 6: 1815-1822. DOI: 10.1039/b315066f |
0.473 |
|
| 2004 |
Slater B, Gale JD, Catlow CRA, Ohsuna T, Terasaki O. Surface structure determination of zeolites Studies in Surface Science and Catalysis. 154: 1197-1203. DOI: 10.1016/S0167-2991(04)80628-1 |
0.361 |
|
| 2003 |
Rohl AL, Wright K, Gale JD. Evidence from surface phonons for the (2 × 1) reconstruction of the 101̄4) surface of calcite from computer simulation American Mineralogist. 88: 921-925. DOI: 10.2138/Am-2003-5-622 |
0.367 |
|
| 2003 |
Foster AS, Gal AY, Airaksinen JM, Pakarinen OH, Lee YJ, Gale JD, Shluger AL, Nieminen RM. Towards chemical identification in atomic-resolution noncontact AFM imaging with silicon tips Physical Review B - Condensed Matter and Materials Physics. 68: 1954201-1954208. DOI: 10.1103/Physrevb.68.195420 |
0.307 |
|
| 2003 |
Foster AS, Pakarinen OH, Airaksinen JM, Gale JD, Nieminen RM. Simulating atomic force microscopy imaging of the ideal and defected TiO2 (110) surface Physical Review B - Condensed Matter and Materials Physics. 68: 1954101-1954108. DOI: 10.1103/Physrevb.68.195410 |
0.309 |
|
| 2003 |
Gastreich M, Gale JD, Marian CM. Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities Physical Review B - Condensed Matter and Materials Physics. 68: 941101-9411017. DOI: 10.1103/Physrevb.68.094110 |
0.372 |
|
| 2003 |
Gale JD, Rohl AL. The General Utility Lattice Program (GULP) Molecular Simulation. 29: 291-341. DOI: 10.1080/0892702031000104887 |
0.33 |
|
| 2003 |
Woodley SM, Gale JD, Battle PD, Richard C, Catlow A. Oxygen ion migration in orthorhombic LaMnO3-δ Journal of Chemical Physics. 119: 9737-9744. DOI: 10.1063/1.1615759 |
0.549 |
|
| 2003 |
Islam MS, Davies RA, Gale JD. Structural and Electronic Properties of the Layered LiNi 0.5Mn0.5O2 Lithium Battery Material Chemistry of Materials. 15: 4280-4286. DOI: 10.1021/Cm031098U |
0.324 |
|
| 2003 |
Woodley SM, Battle PD, Gale JD, Catlow CRA. Computer-simulation study of the orthorhombic-hexagonal phase change in lanthanide manganates (LnMnO3) Chemistry of Materials. 15: 1669-1675. DOI: 10.1021/Cm021324K |
0.585 |
|
| 2003 |
Sastre G, Gale JD. Derivation of an interatomic potential for germanium- and silicon-containing zeolites and its application to the study of the structures of octadecasil, ASU-7, and ASU-9 materials Chemistry of Materials. 15: 1788-1796. DOI: 10.1021/Cm021262Y |
0.367 |
|
| 2003 |
Carter DJ, Rohl AL, Gale JD, Fogg AM, Gurney RW, Kahr B. Adsorption energetics of potassium sulfate dye inclusion crystals Journal of Molecular Structure. 647: 65-73. DOI: 10.1016/S0022-2860(02)00511-2 |
0.359 |
|
| 2003 |
Muscat J, Gale JD. First principles studies of the surface of galena PbS Geochimica Et Cosmochimica Acta. 67: 799-805. DOI: 10.1016/S0016-7037(02)00978-X |
0.379 |
|
| 2003 |
Sastre G, Gale JD. A software tool for the topological and geometrical characterization of three-dimensional frameworks Computational Materials Science. 28: 77-84. DOI: 10.1016/J.Commatsci.2003.07.001 |
0.312 |
|
| 2002 |
Coombes DS, Catlow CR, Gale JD, Hardy MJ, Saunders MR. Theoretical and experimental investigations on the morphology of pharmaceutical crystals. Journal of Pharmaceutical Sciences. 91: 1652-8. PMID 12115826 DOI: 10.1002/Jps.10148 |
0.307 |
|
| 2002 |
Girard S, Gale JD, Mellot-Draznieks C, Férey G. Framework stability of nanoporous inorganic structures upon template extraction and calcination: a theoretical study of gallophosphate polymorphs. Journal of the American Chemical Society. 124: 1040-51. PMID 11829613 DOI: 10.1021/Ja011378F |
0.428 |
|
| 2002 |
Grewal P, Wright PA, Edgar M, Gale JD, Cox PA. Modelling the structure and properties of aluminophosphonates Materials Research Society Symposium - Proceedings. 726: 33-38. DOI: 10.1557/Proc-726-Q2.5 |
0.339 |
|
| 2002 |
Woodley SM, Catlow CRA, Battle PD, Gale JD. The prediction of close packed and porous inorganic crystal structures Acta Crystallographica Section a Foundations of Crystallography. 58: c196-c196. DOI: 10.1107/S010876730209284X |
0.599 |
|
| 2002 |
Soler JM, Artacho E, Gale JD, García A, Junquera J, Ordejón P, Sánchez-Portal D. The SIESTA method for ab initio order-N materials simulation Journal of Physics Condensed Matter. 14: 2745-2779. DOI: 10.1088/0953-8984/14/11/302 |
0.355 |
|
| 2002 |
Cygan RT, Wright K, Fisler DK, Gale JD, Slater B. Atomistic models of carbonate minerals: Bulk and surface structures, defects, and diffusion Molecular Simulation. 28: 475-495. DOI: 10.1080/08927020290030099 |
0.355 |
|
| 2002 |
Swamy V, Muscat J, Gale JD, Harrison NM. Simulation of low index rutile surfaces with a transferable variable-charge Ti-O interatomic potential and comparison with ab initio results Surface Science. 504: 115-124. DOI: 10.1016/S0039-6028(01)01925-2 |
0.346 |
|
| 2001 |
Ogden MI, Rohl AL, Gale JD. An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures Chemical Communications. 1626-1627. PMID 12240414 DOI: 10.1039/B104193M |
0.348 |
|
| 2001 |
Hytha M, Štich I, Gale JD, Terakura K, Payne MC. Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites Chemistry - a European Journal. 7: 2521-2527. PMID 11465443 DOI: 10.1002/1521-3765(20010618)7:12<2521::Aid-Chem25210>3.0.Co;2-N |
0.321 |
|
| 2001 |
Ferrari ES, Roberts KJ, Thomson GB, Gale JD, Catlow CRA. Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations Acta Crystallographica Section a: Foundations of Crystallography. 57: 264-271. PMID 11326111 DOI: 10.1107/S0108767300017955 |
0.315 |
|
| 2001 |
Gale JD. Simulating the crystal structures and properties of ionic materials from interatomic potentials Reviews in Mineralogy and Geochemistry. 42: 36-62. DOI: 10.2138/Rmg.2001.42.2 |
0.38 |
|
| 2001 |
Ordejón P, Artacho E, Cachau R, Gale J, García A, Junquera J, Kohanoff J, Machado M, Sanchez-Portal D, Soler JM, Weht R. Linear Scaling DFT Calculations with Numerical Atomic Orbitals Mrs Proceedings. 677. DOI: 10.1557/Proc-677-Aa9.6 |
0.317 |
|
| 2001 |
Winkler B, Hytha M, Warren MC, Milman V, Gale JD, Schreuer J. Calculation of the elastic constants of the Al2SiO5 polymorphs andalusite, sillimanite and kyanite Zeitschrift FüR Kristallographie - Crystalline Materials. 216. DOI: 10.1524/Zkri.216.2.67.20336 |
0.301 |
|
| 2001 |
Chartier A, Meis C, Gale JD. Computational study of Cs immobilization in the apatites Ca10(PO4)6F2, Ca4La6(SiO4)6F2 and Ca2La8(SiO4)6O2 Physical Review B - Condensed Matter and Materials Physics. 64: 851101-851109. DOI: 10.1103/Physrevb.64.085110 |
0.319 |
|
| 2001 |
Paglia G, Rohl AL, Buckley CE, Gale JD. A computational investigation of the structure of κ-alumina using interatomic potentials Journal of Materials Chemistry. 11: 3310-3316. DOI: 10.1039/B105664F |
0.404 |
|
| 2001 |
Spencer Braithwaite J, Richard A. Catlow C, Harding JH, Gale JD. A theoretical study of lithium intercalation into V6O13—a combined classical, quantum mechanical approach Physical Chemistry Chemical Physics. 3: 4052-4059. DOI: 10.1039/B103928H |
0.333 |
|
| 2001 |
Gale JD, Rohl AL, Milman V, Warren MC. An ab initio study of the structure and properties of aluminum hydroxide: Gibbsite and bayerite Journal of Physical Chemistry B. 105: 10236-10242. DOI: 10.1021/Jp011795E |
0.356 |
|
| 2001 |
Woodley SM, Battle PD, Catlow CRA, Gale JD. Development of a new interatomic potential for the modeling of ligand field effects Journal of Physical Chemistry B. 105: 6824-6830. DOI: 10.1021/Jp010742U |
0.575 |
|
| 2001 |
Durà-Vilà V, Gale JD. A first principles study of palladium clusters in gmelinite and their interaction with CO Journal of Physical Chemistry B. 105: 6158-6171. DOI: 10.1021/Jp004219B |
0.328 |
|
| 2001 |
Islam MS, Davies RA, Gale JD. Proton Migration and Defect Interactions in the CaZrO3Orthorhombic Perovskite: A Quantum Mechanical Study Chemistry of Materials. 13: 2049-2055. DOI: 10.1021/Cm010005A |
0.349 |
|
| 2001 |
Girard S, Gale JD, Mellot-Draznieks C, Férey G. Derivation of interatomic potentials for gallophosphates from the GaPO4-quartz structure: Transferability study to gallosilicates and zeotype gallophosphates Chemistry of Materials. 13: 1732-1738. DOI: 10.1021/Cm001233S |
0.359 |
|
| 2001 |
Payne MC, Hytha M, Štich I, Gale JD, Terakura K. First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst Microporous and Mesoporous Materials. 48: 375-381. DOI: 10.1016/S1387-1811(01)00360-2 |
0.325 |
|
| 2001 |
Grey TJ, Travis KP, Gale JD, Nicholson D. A comparative simulation study of the adsorption of nitrogen and methane in siliceous heulandite and chabazite Microporous and Mesoporous Materials. 48: 203-209. DOI: 10.1016/S1387-1811(01)00354-7 |
0.312 |
|
| 2001 |
Sastre G, Gale JD. ZeoTsites: a code for topological and crystallographic tetrahedral sites analysis in zeolites and zeotypes Microporous and Mesoporous Materials. 43: 27-40. DOI: 10.1016/S1387-1811(00)00344-9 |
0.312 |
|
| 2001 |
Girard S, Gale JD, Mellot-Draznieks C, Férey G. 16-P-15 - Computational studies of the calcination of fluorinated gallo-phosphates: exploration of their template-free calcined forms Studies in Surface Science and Catalysis. 135: 267. DOI: 10.1016/S0167-2991(01)81577-9 |
0.369 |
|
| 2001 |
Swamy V, Gale JD, Dubrovinsky LS. Atomistic simulation of the crystal structures and bulk moduli of TiO2 polymorphs Journal of Physics and Chemistry of Solids. 62: 887-895. DOI: 10.1016/S0022-3697(00)00246-8 |
0.343 |
|
| 2000 |
Fisler DK, Gale JD, Cygan RT. A shell model for the simulation of rhombohedral carbonate minerals and their point defects American Mineralogist. 85: 217-224. DOI: 10.2138/Am-2000-0121 |
0.374 |
|
| 2000 |
Jiang H, Costales A, Blanco MA, Gu M, Pandey R, Gale JD. Theoretical study of native and rare-earth defect complexes in β-PbF2 Physical Review B. 62: 803-809. DOI: 10.1103/Physrevb.62.803 |
0.355 |
|
| 2000 |
Woodley SM, Catlow CRA, Gale JD, Battle PD. Development of a new force field for open shell ions: Application to modelling of LaMnO3 Chemical Communications. 1879-1880. DOI: 10.1039/B005802P |
0.547 |
|
| 2000 |
Spencer Braithwaite J, Richard A. Catlow C, Harding JH, Gale JD. A computational study of the high voltage LixCoyMn4-yO8 cathode material Physical Chemistry Chemical Physics. 2: 3841-3846. DOI: 10.1039/B003636F |
0.35 |
|
| 2000 |
Girard S, Draznieks CM, Gale JD, Férey G. A predictive computational study of AlPO4-14: crystal structure and framework stability of the template-free AlPO4-14 from its as-synthesised templated form Chemical Communications. 1161-1162. DOI: 10.1039/B003344H |
0.37 |
|
| 2000 |
Fleming S, Rohl A, Lee M, Gale J, Parkinson G. Atomistic modelling of gibbsite: surface structure and morphology Journal of Crystal Growth. 209: 159-166. DOI: 10.1016/S0022-0248(99)00479-0 |
0.347 |
|
| 2000 |
Williford RE, Armstrong TR, Gale JD. Chemical and thermal expansion of calcium-doped lanthanum chromite Journal of Solid State Chemistry. 149: 320-326. DOI: 10.1006/Jssc.1999.8533 |
0.349 |
|
| 1999 |
Woodley SM, Battle PD, Gale JD, Catlow CRA. The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation Physical Chemistry Chemical Physics. 1: 2535-2542. DOI: 10.1039/A901227C |
0.583 |
|
| 1999 |
Gale JD, Catlow CRA, Gillan MJ. Topics in Catalysis. 9: 235-250. DOI: 10.1023/A:1019174908887 |
0.34 |
|
| 1999 |
Štich I, Gale JD, Terakura K, Payne MC. Role of the zeolitic environment in catalytic activation of methanol Journal of the American Chemical Society. 121: 3292-3302. DOI: 10.1021/Ja983470Q |
0.311 |
|
| 1999 |
Braithwaite JS, Catlow CRA, Gale JD, Harding JH. Lithium Intercalation into Vanadium Pentoxide: a Theoretical Study Chemistry of Materials. 11: 1990-1998. DOI: 10.1021/Cm980735R |
0.37 |
|
| 1998 |
Ching W, Xu Y, Gale JD, Rühle M. Ab-Initio Total Energy Calculation of α- and β-Silicon Nitride and the Derivation of Effective Pair Potentials with Application to Lattice Dynamics Journal of the American Ceramic Society. 81: 3189-3196. DOI: 10.1111/J.1151-2916.1998.Tb02755.X |
0.377 |
|
| 1998 |
Pandey R, Ohmer MC, Gale JD. A theoretical study of native acceptors in Journal of Physics: Condensed Matter. 10: 5525-5533. DOI: 10.1088/0953-8984/10/25/005 |
0.396 |
|
| 1998 |
Gale JD, Rohl AL, Watling HR, Parkinson GM. Theoretical Investigation of the Nature of Aluminum-Containing Species Present in Alkaline Solution The Journal of Physical Chemistry B. 102: 10372-10382. DOI: 10.1021/Jp983044R |
0.305 |
|
| 1998 |
Gale JD. Analytical Free Energy Minimization of Silica Polymorphs The Journal of Physical Chemistry B. 102: 5423-5431. DOI: 10.1021/Jp980396P |
0.329 |
|
| 1998 |
Meis C, Gale J. Computational study of tetravalent uranium and plutonium lattice diffusion in zircon Materials Science and Engineering: B. 57: 52-61. DOI: 10.1016/S0921-5107(98)00253-0 |
0.348 |
|
| 1997 |
Puchin V, Gale J, Shluger A, Kotomin E, Gunster J, Brause M, Kempter. Atomic Structure of the (0001) Corundum Surface Materials Science Forum. 633-636. DOI: 10.4028/Www.Scientific.Net/Msf.239-241.633 |
0.339 |
|
| 1997 |
Telfer GB, Gale JD, Roberts KJ, Jackson RA, Wilde PJ, Meenan P. A Transferable Interatomic Potential for Alkali Chlorates and Bromates Acta Crystallographica Section A. 53: 415-420. DOI: 10.1107/S0108767397003097 |
0.539 |
|
| 1997 |
Zapol P, Pandey R, Gale JD. An interatomic potential study of the properties of gallium nitride Journal of Physics: Condensed Matter. 9: 9517-9525. DOI: 10.1088/0953-8984/9/44/008 |
0.386 |
|
| 1997 |
Shah R, Gale JD, Payne MC. The active sites of microporous solid acid catalysts Phase Transitions. 61: 67-81. DOI: 10.1080/01411599708223730 |
0.311 |
|
| 1997 |
Carter VJ, Wright PA, Gale JD, Morris RE, Sastre E, Perez-pariente J. AlMePO-β: inclusion and thermal removal of structure directing agent and the topotactic reconstructive transformation to its polymorph AlMePO-α Journal of Materials Chemistry. 7: 2287-2292. DOI: 10.1039/A703244G |
0.486 |
|
| 1997 |
Gale JD. Semi-empirical methods as a tool in solid-state chemistry Faraday Discussions. 106: 219-232. DOI: 10.1039/A701331K |
0.361 |
|
| 1997 |
Gale JD. GULP: A computer program for the symmetry-adapted simulation of solids Journal of the Chemical Society, Faraday Transactions. 93: 629-637. DOI: 10.1039/A606455H |
0.308 |
|
| 1997 |
Ackermann L, Gale JD, Catlow CRA. Interaction of Methane with a [Li]0Center on MgO(100): HF, Post-HF, and DFT Cluster Model Studies The Journal of Physical Chemistry B. 101: 10028-10034. DOI: 10.1021/Jp972198O |
0.349 |
|
| 1997 |
Shah R, Gale JD, Payne MC. In situ study of reactive intermediates of methanol in zeolites from first principles calculations Journal of Physical Chemistry B. 101: 4787-4797. DOI: 10.1021/Jp9639509 |
0.322 |
|
| 1997 |
Balducci G, Kašpar J, Fornasiero P, Graziani M, Islam MS, Gale JD. Computer Simulation Studies of Bulk Reduction and Oxygen Migration in CeO2−ZrO2Solid Solutions The Journal of Physical Chemistry B. 101: 1750-1753. DOI: 10.1021/Jp962530G |
0.334 |
|
| 1997 |
Puchin V, Gale J, Shluger A, Kotomin E, Günster J, Brause M, Kempter V. Atomic and electronic structure of the corundum (0001) surface: comparison with surface spectroscopies Surface Science. 370: 190-200. DOI: 10.1016/S0039-6028(96)00971-5 |
0.337 |
|
| 1997 |
Shah R, Payne MC, Gale JD. Acid-base catalysis in zeolites from first principles International Journal of Quantum Chemistry. 61: 393-398. DOI: 10.1002/(Sici)1097-461X(1997)61:3<393::Aid-Qua5>3.0.Co;2-R |
0.377 |
|
| 1996 |
Shluger AL, Gale JD. One-Center Trapping Of The Holes In Alkali Halide Crystals Physical Review B. 54: 962-969. PMID 9985363 DOI: 10.1103/Physrevb.54.962 |
0.311 |
|
| 1996 |
Shah R, Payne MC, Lee MH, Gale JD. Understanding the catalytic behavior of zeolites: A first-principles study of the adsorption of methanol Science. 271: 1395-1397. DOI: 10.1126/Science.271.5254.1395 |
0.303 |
|
| 1996 |
Gale JD. Empirical potential derivation for ionic materials Philosophical Magazine B. 73: 3-19. DOI: 10.1080/13642819608239107 |
0.347 |
|
| 1996 |
Zapol P, Pandey R, Ohmer M, Gale J. Atomistic calculations of defects in ZnGeP2 Journal of Applied Physics. 79: 671. DOI: 10.1063/1.360811 |
0.361 |
|
| 1996 |
Henson NJ, Cheetham AK, Gale JD. Computational Studies of Aluminum Phosphate Polymorphs Chemistry of Materials. 8: 664-670. DOI: 10.1021/Cm9503238 |
0.544 |
|
| 1996 |
Gale JD. A density functional study of molecular adsorption in zeolites Topics in Catalysis. 3: 169-194. DOI: 10.1007/Bf02431184 |
0.31 |
|
| 1995 |
Wright PA, Sayag C, Rey F, Lewis DW, Gale JD, Natarajan S, Thomas JM. Synthesis, characterisation and catalytic performance of the solid acid DAF-1 Journal of the Chemical Society, Faraday Transactions. 91: 3537. DOI: 10.1039/Ft9959103537 |
0.521 |
|
| 1995 |
Catlow CRA, Bell RG, Gale JD, Lewis DW. Modelling of structure and reactivity in zeolites Studies in Surface Science and Catalysis. 97: 87-100. DOI: 10.1016/S0167-2991(06)81877-X |
0.386 |
|
| 1994 |
Bush TS, Gale JD, Catlow CRA, Battle PD. Self-consistent interatomic potentials for the simulation of binary and ternary oxides Journal of Materials Chemistry. 4: 831-837. DOI: 10.1039/Jm9940400831 |
0.576 |
|
| 1994 |
Catlow CRA, Bell RG, Gale JD. Computer modelling as a technique in materials chemistry Journal of Materials Chemistry. 4: 781. DOI: 10.1039/Jm9940400781 |
0.394 |
|
| 1994 |
Gale JD, Henson NJ. Derivation of interatomic potentials for microporous aluminophosphates from the structure and properties of berlinite Journal of the Chemical Society, Faraday Transactions. 90: 3175. DOI: 10.1039/Ft9949003175 |
0.377 |
|
| 1994 |
Henson NJ, Cheetham AK, Gale JD. Theoretical Calculations on Silica Frameworks and Their Correlation with Experiment Chemistry of Materials. 6: 1647-1650. DOI: 10.1021/Cm00046A015 |
0.542 |
|
| 1993 |
Jentys A, Grimes RW, Gale JD, Catlow CRA. Structural properties of cadmium oxide and cadmium sulfide clusters in zeolite Y The Journal of Physical Chemistry. 97: 13535-13538. DOI: 10.1021/J100153A019 |
0.523 |
|
| 1993 |
Grimes RW, Gale JD. Exploring the stability, structure, and electronic properties of zirconium, titanium, vanadium, iron, and silicon metallocarbohedrenes The Journal of Physical Chemistry. 97: 4616-4620. DOI: 10.1021/J100120A011 |
0.529 |
|
| 1993 |
Gale J, Catlow C, Carruthers J. An ab initio study of methanol adsorption in zeolites Chemical Physics Letters. 216: 155-161. DOI: 10.1016/0009-2614(93)E1255-F |
0.311 |
|
| 1993 |
Catlow C, Gale J, Grimes R. Recent Computational Studies in Solid State Chemistry Journal of Solid State Chemistry. 106: 13-26. DOI: 10.1006/Jssc.1993.1260 |
0.559 |
|
| 1992 |
Gale JD, Catlow CRA, Mackrodt WC. Periodic ab initio determination of interatomic potentials for alumina Modelling and Simulation in Materials Science and Engineering. 1: 73-81. DOI: 10.1088/0965-0393/1/1/007 |
0.311 |
|
| 1992 |
Shluger AL, Heifets EN, Gale JD, Catlow CRA. Theoretical simulation of localized holes in MgO Journal of Physics: Condensed Matter. 4: 5711-5722. DOI: 10.1088/0953-8984/4/26/005 |
0.327 |
|
| 1992 |
Shluger AL, Gale JD, Catlow CRA. Molecular properties of the magnesia surface The Journal of Physical Chemistry. 96: 10389-10397. DOI: 10.1021/J100204A052 |
0.332 |
|
| 1992 |
Gale JD, Cheetham AK. A computer simulation of the structure of ZSM-18 Zeolites. 12: 674-679. DOI: 10.1016/0144-2449(92)90114-5 |
0.498 |
|
| 1990 |
CHEETHAM AK, GALE JD, NOWAK AK, PETERSON BK, PICKETT SD, THOMAS JM. ChemInform Abstract: Computational-Chemical Assessments of Well Characterized Uniform Catalysts Cheminform. 21. DOI: 10.1002/chin.199029293 |
0.337 |
|
| 1990 |
Gale JD, Cheetham AK, Jackson RA, Callow CRA, Thomas JM. Computing the structure of pillared Clays Advanced Materials. 2: 487-490. DOI: 10.1002/Adma.19900021010 |
0.581 |
|
| 1989 |
Cheetham AK, Gale JD, Nowak AK, Peterson BK, Pickett SD, Thomas JM. Computational-chemical assessments of well characterised uniform catalysts Faraday Discussions of the Chemical Society. 87: 79-90. DOI: 10.1039/Dc9898700079 |
0.49 |
|
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