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Department of Physics

Staff profile

Professor Stewart Clark, BSc Physics & Mathematics, PhD Physics, FInstP, CPhys

Personal web page

Professor in the Department of Physics
Telephone: +44 (0) 191 33 43572
Room number: 157
Head of Section in the Centre for Materials Physics
Member of the Durham X-ray Centre

(email at s.j.clark@durham.ac.uk)

Biography

Responsibilities within department


Staff Student Consultative Committee

Teaching activity


Level 3: Quantum and Atomic Physics
Level 4: Quantum Theory of Solids
Post-Grad: Computational Condensed Matter Physics
Level 1: Tutor
Lever 2&3: Computational Physics Lab Supervisor

Research interests

  • Programming and implementing first principle andempirical computer simulations for solid state, liquid and molecularsystems.
  • Investigating effects of pressure of the structural andvibrational properties of groups IV and I-VII, III-V semiconductorsusing first principle methods and various experimental techniques suchas x-ray diffraction and Raman scattering.
  • Computational high pressure studies of the elastic properties onimportant Earth minerals and prediction of sound velocities in thelower mantle.
  • Computer simulations of structural and vibrational propertiesmetastable and defect states in silicon.
  • Breakdown of rigid layer phonon modes in layered semiconductorsand molecular crystals investigated by both theoretical andexperimental methods.
  • Development of new techniques to calculate excited electronicstates, specifically in semiconductors.
  • First principles quantum molecular dynamics simulations ofmolecular crystals and the effects of pressure on structure andvibrations.
  • Large scale computer simulations of liquid crystal molecules andliquid crystal fragments with a view to study their conformations.
  • Calculating polarisabilities of organic molecules andinter-molecular potentials to use in classical molecular dynamicssimulations.
  • Research Groups

    Department of Physics

    Centre for Materials Physics

    • First Principles Calculations

    Selected Publications

    Edited works: conference proceedings

    • Salinero, VT, Gibson, MC, Brand, S, Clark, SJ & Abram, RA (2005). First-principles calculations of 2x2 reconstructions of GaN surfaces. Physics of Semiconductors, Pts A and B Int Union Pure \& Appl Phys; Natl Sci Fdn; AF Off Sci Res; Off Naval Res; Army Res Off; Defense Adv Res Project Agcy; European Off Aerosp Res Dev; Asian Off Aerosp Res \& Dev; Lawrence Berkeley Natl Lab; Natl Inst St, 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA, AMER INST PHYSICS.
    • Gibson, MC, Clark, SJ, Brand, S & Abram, RA (2005). Screened exchange calculations of semiconductor band structures. Physics of Semiconductors, Pts A and B Int Union Pure \& Appl Phys; Natl Sci Fdn; AF Off Sci Res; Off Naval Res; Army Res Off; Defense Adv Res Project Agcy; European Off Aerosp Res Dev; Asian Off Aerosp Res \& Dev; Lawrence Berkeley Natl Lab; Natl Inst St, 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA, AMER INST PHYSICS.
    • Clark, SJ, Wang, XQ & Abram, RA (2005). Structural and electronic properties of HgTe quantum dots. Physics of Semiconductors, Pts A and B Int Union Pure \& Appl Phys; Natl Sci Fdn; AF Off Sci Res; Off Naval Res; Army Res Off; Defense Adv Res Project Agcy; European Off Aerosp Res Dev; Asian Off Aerosp Res \& Dev; Lawrence Berkeley Natl Lab; Natl Inst St, 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA, AMER INST PHYSICS.
    • Rushton, PP & Clark, SJ (2003). Demonstrating the effectiveness of a nonlocal density functional description of exchange and correlation. FUNDAMENTALS OF ELECTRON DENSITY, DENSITY MATRIX AND DENSITY FUNCTIONAL THEORY IN ATOMS, MOLECULES AND THE SOLID STATE, PO BOX 17, 3300 AA DORDRECHT, NETHERLANDS, SPRINGER.
    • Clark, SJ, Ackland, GJ & Crain, J (1998). Electronic structure calculations of liquid crystal molecules: Application to chiral solutes. LIQUID CRYSTALS: PHYSICS, TECHNOLOGY AND APPLICATIONS Mil Univ Technol, Inst Appl Phys, Warsaw, Poland; Mil Univ Technol, Inst Chem, Warsaw, Poland; State Comm Sci Res, Poland; Soc Photo Opt Instrumentat Engineers; Commiss European Communities, Directorat, 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA, SPIE-INT SOC OPTICAL ENGINEERING.
    • Adam, CJ, Clark, SJ & Crain, J (1998). Structure, dynamics and molecular properties of liquid crystals molecules and fragments from first principles computer simulations performed on Cray T3D. LIQUID CRYSTALS: PHYSICS, TECHNOLOGY AND APPLICATIONS Mil Univ Technol, Inst Appl Phys, Warsaw, Poland; Mil Univ Technol, Inst Chem, Warsaw, Poland; State Comm Sci Res, Poland; Soc Photo Opt Instrumentat Engineers; Commiss European Communities, Directorat, 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA, SPIE-INT SOC OPTICAL ENGINEERING.
    • Maclean, J, Hatton, PD, Crain, J, Piltz, RO, Clark, SJ & Cernik, RJ (1996). Structural refinement and stability of silicon XII. EUROPEAN POWDER DIFFRACTION: EPDIC IV, PTS 1 AND 2 Philips Anal X Ray; CLRC Daresbury Lab, BRANDRAIN 6, CH-8707 ZURICH-UETIKON, SWITZERLAND, TRANSTEC PUBLICATIONS LTD.
    • HATTON, PD, CRAIN, J, ACKLAND, GJ, CLARK, SJ & PILTZ, RO (1994). METASTABLE STRUCTURES OF TETRAHEDRAL SEMICONDUCTORS. HIGH-PRESSURE SCIENCE AND TECHNOLOGY - 1993, PTS 1 AND 2 INT ASSOC RES \& ADV HIGH PRESSURE SCI \& TECHNOL; AMER PHYS SOC, TOPICAL GRP SHOCK COMPRESS CONDENSED MATTER, AMERICAN INSTITUTE OF PHYSICS 500 SUNNYSIDE BOULEVARD, WOODBURY, NY 11797-2999, AIP PRESS.

    Journal papers: academic

    • Geatches, Dawn L., Greenwell, H. Christopher & Clark, Stewart J. (2011). Ab Initio Transition State Searching in Complex Systems: Fatty Acid Decarboxylation in Minerals. JOURNAL OF PHYSICAL CHEMISTRY A 115(12): 2658-2667.
    • Clark, Stewart J., Jouanna, Paul, Haines, Julien & Mainprice, David (2011). Calculation of infrared and Raman vibration modes of magnesite at high pressure by density-functional perturbation theory and comparison with experiments. PHYSICS AND CHEMISTRY OF MINERALS 38(3): 193-202.
    • Clark, S.J. & Robertson, J. (2011). Calculation of semiconductor band structures and defects by the screened exchange density functional. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 248(3): 537-546.
    • Clark, S.J., Herbert, A.P., Uhrin, D., Hakobyan, S., Morgan, B.P., Bishop, P.N. & Day, A.J. (2011). Characterisation of the GAG-binding properties of complement factor H, an immune regulator associated with AMD. INTERNATIONAL JOURNAL OF EXPERIMENTAL PATHOLOGY 92(3): A37-A38.
    • Robertson, J. & Clark, S.J. (2011). Limits to doping in oxides. Physical Review B 83(7): 075205.
    • Clark, S.J., Lin, L. & Robertson, J. (2011). On the identification of the oxygen vacancy in HfO(2). MICROELECTRONIC ENGINEERING 88(7): 1464-1466.
    • Lin, L., Robertson, J. & Clark, S.J. (2011). Shifting Schottky barrier heights with ultra-thin dielectric layers. MICROELECTRONIC ENGINEERING 88(7): 1461-1463.
    • Milman, V., Refson, K., Clark, S.J., Pickard, C.J., Yates, J.R., Gao, S. -P., Hasnip, P.J., Probert, M.I.J., Perlov, A. & Segall, M.D. (2010). Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 954(1-3, SI): 22-35.
    • Khan, Gobinda Gopal, Clark, S.J. & Bandyopadhyay, N.R. (2010). ELECTRONIC, MECHANICAL AND OPTICAL PROPERTIES OF Si(3)P(4) AND Ge(3)P(4): AN AB INITIO STUDY. INTERNATIONAL JOURNAL OF MODERN PHYSICS B 24(28): 5487-5494.
    • Clark, S.J., Robertson, J., Lany, S. & Zunger, A. (2010). Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals. Physical Review B 81(11): 115311.
    • Liu, D., Clark, S.J. & Robertson, J. (2010). Oxygen vacancy levels and electron transport in Al(2)O(3). Applied Physics Letters 96(3): 032905.
    • Geatches, Dawn L., Clark, Stewart J. & Greenwell, Hugh C. (2010). Role of Clay Minerals in Oil-Forming Reactions. The Journal of Physical Chemistry A 114(10): 3569-3575.
    • Clark, Stewart J. & Robertson, John (2010). Screened exchange density functional applied to solids. Physical Review B 82(8): 085208.
    • Tan, Osbert, Clark, S.J., Szablewski, M. & Cross, G.H. (2010). Understanding the optical spectroscopy of amphiphilic molecular rectifiers: A density functional approach. The Journal of Chemical Physics 133(24): 244702.
    • Clark, S.J. & Robertson, J. (2009). Energy levels of oxygen vacancies in BiFeO(3) by screened exchange. Applied Physics Letters 94(2): 022902.
    • Gremaud, R., Lodziana, Z., Hug, P., Willenberg, B., Racu, A-M., Schoenes, J., Ramirez-Cuesta, A.J., Clark, S.J., Refson, K., Zuettel, A. & Borgschulte, A. (2009). Evidence for hydrogen transport in deuterated LiBH(4) from low-temperature Raman-scattering measurements and first-principles calculations. PHYSICAL REVIEW B 80(10): 100301.
    • Milman, Victor, Perlov, Alexander, Refson, Keith, Clark, Stewart J., Gavartin, Jacob & Winkler, Bjoern (2009). Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study. JOURNAL OF PHYSICS-CONDENSED MATTER 21(48): 485404.
    • Palai, R., Katiyar, R.S., Schmid, H., Tissot, P., Clark, S.J., Robertson, J., Redfern, S.A.T., Catalan, G. & Scott, J.F. (2008). beta phase and gamma-beta metal-insulator transition in multiferroic BiFeO(3). Physical Review B 77(1): 014110.
    • Xiong, K., Robertson, J. & Clark, S.J. (2008). Electronic defects in LaAlO3. MICROELECTRONIC ENGINEERING 85(1, SI): 65-69.
    • Jones, Peter A., Archer, Trevor K., Baylin, Stephen B., Beck, Stephan, Berger, Shelley, Bernstein, Bradley E., Carpten, John D., Clark, Susan J., Costello, Joseph F., Doerge, Rebecca W., Esteller, Manel, Feinberg, Andrew P., Gingeras, Thomas R., Greally, John M., Henikoff, Steven, Herman, James G., Jackson-Grusby, Laurie, Jenuwein, Thomas, Jirtle, Randy L., Kim, Young-Joon, Laird, Peter W., Lim, Bing, Martienssen, Robert, Polyak, Kornelia, Stunnenberg, Henk, Tlsty, Thea Dorothy, Tycko, Benjamin, Ushijima, Toshikazu, Zhu, Jingde, Pirrotta, Vincenzo, Allis, C. David, Elgin, Sarah C., Rine, Jasper, Wu, Carl, Amer Assoc Canc Res Human Epigenom & European Union Network Excellence (2008). Moving AHEAD with an international human epigenome project. NATURE 454(7205): 711-715.
    • Hintschich, Susanne I., Rothe, Carsten, King, Simon M., Clark, Stewart J. & Monkman, Andrew P. (2008). The Complex Excited-state Behavior of a Polyspirobifluorene Derivative: The Role of Spiroconjugation and Mixed Charge Transfer Character on Excited-state Stabilization and Radiative Lifetime. JOURNAL OF PHYSICAL CHEMISTRY B 112(51): 16300-16306.
    • Clark, S.J. & Robertson, J. (2007). Band gap and Schottky barrier heights of multiferroic BiFeO3. APPLIED PHYSICS LETTERS 90(13): 132903.
    • Xiong, K., Robertson, J. & Clark, S.J. (2007). Behavior of hydrogen in wide band gap oxides. JOURNAL OF APPLIED PHYSICS 102(8): 083710.
    • Shu, Xinhua, Clark, Simon J., Dodds, Alister W., Slingsby, Fern, Day, Anthony J., Sim, Robert B. & Wright, Alan F. (2007). C1QTNF5, which is mutated in late-onset retinal macular degeneration, interacts with complement factor H. MOLECULAR IMMUNOLOGY 44(1-3, SI): 214.
    • Robbins, Andrew J., Ng, William T.K., Jochym, Dominik, Keal, Thomas W., Clark, Stewart J., Tozer, David J. & Hodgkinson, Paul (2007). Combining insights from solid-state NMR and first principles calculation: applications to the F-19 NMR of octafluoronaphthalene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 9(19): 2389-2396.
    • Hinshelwood, Rebecca A., Huschtscha, Lily I., Melki, John, Stirzaker, Clare, Abdipranoto, Andrea, Vissel, Bryce, Ravasi, Timothy, Wells, Christine A., Hume, David A., Reddel, Roger R. & Clark, Susan J. (2007). Concordant epigenetic silencing of transforming growth factor-beta signaling pathway genes occurs early in breast carcinogenesis. CANCER RESEARCH 67(24): 11517-11527.
    • Jochym, Dominik B. & Clark, Stewart J. (2007). Exchange-correlation holes in metal surfaces using nonlocal density-functional theory. PHYSICAL REVIEW B 76(7): 075411.
    • Geary, Elaine A.M., Yellowlees, Lesley J., Parsons, Simon, Pilia, Luca, Serpe, Angela, Mercuri, M. Laura, Deplano, Paola, Clark, Stewart J. & Robertson, Neil (2007). Influence of the R-substituents on the properties of [Ni(R(2)pipdt)(dmit)] complexes and crystal structure where R = CH2C6H5. DALTON TRANSACTIONS (46): 5453-5459.
    • Zheng Guang, Clark, S.J., Brand, S. & Abram, R.A. (2007). Non-local density functional description of poly-para-phenylene vinylene. CHINESE PHYSICS LETTERS 24(3): 807-810.
    • Jepsen, Peter Uhd & Clark, Stewart J. (2007). Precise ab-initio prediction of terahertz vibrational modes in crystalline systems. CHEMICAL PHYSICS LETTERS 442(4-6): 275-280.
    • Kemper, Alex R. & Clark, Sarah J. (2007). Preschool vision screening by family physicians. JOURNAL OF PEDIATRIC OPHTHALMOLOGY \& STRABISMUS 44(1): 24-27.
    • Prosser, Beverly E., Johnson, Steven, Roversi, Pietro, Herbert, Andrew P., Blaum, Barbel S., Tyrrell, Jess, Jowitt, Thomas A., Clark, Simon J., Tarelli, Edward, Uhrin, Dusan, Barlow, Paul N., Sim, Robert B., Day, Anthony J. & Lea, Susan M. (2007). Structural basis for complement factor H-linked age-related macular degeneration. JOURNAL OF EXPERIMENTAL MEDICINE 204(10): 2277-2283.
    • Lee, Joyce M., Davis, Matthew M., Clark, Sarah J. & Kemper, Alex R. (2007). Threshold of evaluation for short stature in a pediatric endocrine clinic: Differences between boys versus girls? JOURNAL OF PEDIATRIC ENDOCRINOLOGY \& METABOLISM 20(1): 21-26.
    • Soleilhavoup, Anne, Hampson, Matthew R., Clark, Stewart J., Evans, John S.O. & Hodgkinson, Paul (2007). Using O-17 solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials. MAGNETIC RESONANCE IN CHEMISTRY 45(S): S144-S155.
    • Kemper, AR, Uren, RL & Clark, SJ (2006). Adoption of electronic health records in primary care pediatric practices. PEDIATRICS 118(1): E20-E24.
    • Robertson, J, Xiong, K & Clark, SJ (2006). Band gaps and defect levels in functional oxides. THIN SOLID FILMS 496(1): 1-7.
    • Robertson, J., Xiong, K. & Clark, S.J. (2006). Band structure of functional oxides by screened exchange and the weighted density approximation. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 243(9): 2054-2070.
    • Kemper, Alex R., Uren, Rebecca L. & Clark, Sarah J. (2006). Barriers to follow-up eye care after preschool vision screening in the primary care setting: Findings from a pilot study. JOURNAL OF AAPOS 10(5): 476-478.
    • Heaton, Robert J., Madden, Paul A., Clark, Stewart J. & Jahn, Sandro (2006). Condensed phase ionic polarizabilities from plane wave density functional theory calculations. JOURNAL OF CHEMICAL PHYSICS 125(14): 144104.
    • Xiong, K., Robertson, J. & Clark, S.J. (2006). Defect energy states in high-K gate oxides. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 243(9): 2071-2080.
    • Xiong, K., Robertson, J. & Clark, S.J. (2006). Defect states in the high-dielectric-constant gate oxide LaAlO3. APPLIED PHYSICS LETTERS 89(2): 022907.
    • McGregor, Pamela A., Allan, David R., Parsons, Simon & Clark, Stewart J. (2006). Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O). ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 62(Part 4): 599-605.
    • Moggach, SA, Allan, DR, Clark, SJ, Gutmann, MJ, Parsons, S, Pulham, CR & Sawyer, L (2006). High-pressure polymorphism in L-cysteine: the crystal structures of L-cysteine-III and L-cysteine-IV. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 62(Part 2): 296-309.
    • Tulip, P.R. & Clark, S.J. (2006). Lattice dynamical and dielectric properties of L-amino acids. PHYSICAL REVIEW B 74(6): 064301.
    • Zheng, G., Clark, S.J., Brand, S. & Abram, R.A. (2006). Lattice dynamics of polyaniline and poly(p-pyridyl vinyline): First-principles determination. PHYSICAL REVIEW B 74(16): 165210.
    • Szablewski, M, Bloor, D, Kagawa, Y, Mosurkal, R, Cole, JM, Clark, SJ, Cross, GH & Palsson, LO (2006). Matrix dependence of blue light emission from a novel NH2-functionalized dicyanoquinodirriethane derivative. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 19(3): 206-213.
    • Timon, V., Brand, S., Clark, S.J. & Abram, R.A. (2006). Molecular dynamics calculations of the thermal expansion properties and melting points of Si and Ge. JOURNAL OF PHYSICS-CONDENSED MATTER 18(13): 3489-3498.
    • Xiong, K, Robertson, J & Clark, SJ (2006). Passivation of oxygen vacancy states in HfO2 by nitrogen. JOURNAL OF APPLIED PHYSICS 99(4): 044105.
    • Kemper, Alex R., Uren, Rebecca L., Moseley, Kathryn L. & Clark, Sarah J. (2006). Primary care physicians' attitudes regarding follow-up care for children with positive newborn screening results. PEDIATRICS 118(5): 1836-1841.
    • Gibson, MC, Brand, S & Clark, SJ (2006). Screened-exchange stress tensor in density functional theory. PHYSICAL REVIEW B 73(12): 125120.
    • Refson, K, Tulip, PR & Clark, SJ (2006). Variational density-functional perturbation theory for dielectrics and lattice dynamics. PHYSICAL REVIEW B 73(15): 155114.
    • Gibbons, David W., Bohan, David A., Rothery, Peter, Stuart, Rick C., Haughton, Alison J., Scott, Rod J., Wilson, Jeremy D., Perry, Joe N., Clark, Suzanne J., Dawson, Robert J.G. & Firbank, Les G. (2006). Weed seed resources for birds in fields with contrasting conventional and genetically modified herbicide-tolerant crops. PROCEEDINGS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES 273(1596): 1921-1928.
    • Staniland, SS, Fujita, W, Umezono, Y, Awaga, K, Clark, SJ, Cui, HB, Kobayashi, H & Robertson, N (2005). A unique new multiband molecular conductor: [BDTA][Ni(dmit)(2)](2). CHEMICAL COMMUNICATIONS (25): 3204-3206.
    • Zheng, G, Clark, SJ, Tulip, PR, Brand, S & Abram, RA (2005). Ab initio dynamics study of poly-para-phenylene vinylene. JOURNAL OF CHEMICAL PHYSICS 123(2): 024904.
    • Chisholm, JA, Motherwell, S, Tulip, PR, Parsons, S & Clark, SJ (2005). An ab initio study of observed and hypothetical polymorphs of glycine. CRYSTAL GROWTH \& DESIGN 5(4): 1437-1442.
    • Xiong, K, Robertson, J, Gibson, MC & Clark, SJ (2005). Defect energy levels in HfO2 high-dielectric-constant gate oxide. APPLIED PHYSICS LETTERS 87(18): 183505.
    • Dawson, A, Allan, DR, Belmonte, SA, Clark, SJ, David, WIF, McGregor, PA, Parsons, S, Pulham, CR & Sawyer, L (2005). Effect of high pressure on the crystal structures of polymorphs of glycine. CRYSTAL GROWTH \& DESIGN 5(4): 1415-1427.
    • Clark, SJ, Segall, MD, Pickard, CJ, Hasnip, PJ, Probert, MJ, Refson, K & Payne, MC (2005). First principles methods using CASTEP. ZEITSCHRIFT FUR KRISTALLOGRAPHIE 220(5-6): 567-570.
    • Timon, V, Brand, S, Clark, SJ, Gibson, MC & Abram, RA (2005). First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and As atoms. PHYSICAL REVIEW B 72(3): 035327.
    • Moggach, SA, Clark, SJ & Parsons, S (2005). L-cysteine-I at 30 K. ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE 61(Part 8): O2739-O2742.
    • Giblin, SR, Terry, I, Clark, SJ, Prokscha, T, Prabhakaran, D, Boothroyd, AT, Wu, J & Leighton, C (2005). Observation of magnetic excitons in LaCoO(3). EUROPHYSICS LETTERS 70(5): 677-683.
    • Tulip, PR & Clark, SJ (2005). Structural and electronic properties of L-amino acids. PHYSICAL REVIEW B 71(19): 195117.
    • Timon, V, Brand, S, Clark, SJ & Abram, RA (2005). Theoretical adlayer surface morphology of wurtzite 2x2 reconstructions of the GaN(0001) surface. JOURNAL OF PHYSICS-CONDENSED MATTER 17(1): 17-26.
    • Staniland, SS, Fujita, W, Umezono, Y, Awaga, K, Camp, PJ, Clark, SJ & Robertson, N (2005). [BDTA](2)[Cu(mnt)(2)]: An almost perfect one-dimensional magnetic material. INORGANIC CHEMISTRY 44(3): 546-551.
    • Wang, XQ, Clark, SJ & Abram, RA (2004). Ab initio calculations of the structural and electronic properties of HgmTen clusters. PHYSICAL REVIEW B 70(23): 235328.
    • Timon, V, Brand, S, Clark, SJ & Abram, RA (2004). Ab initio studies of strained wurtzite GaN surfaces. JOURNAL OF PHYSICS-CONDENSED MATTER 16(4): 531-542.
    • Smith, CE, Smith, PS, Thomas, RL, Robins, EG, Collings, JC, Dai, CY, Scott, AJ, Borwick, S, Batsanov, AS, Watt, SW, Clark, SJ, Viney, C, Howard, JAK, Clegg, W & Marder, TB (2004). Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans. JOURNAL OF MATERIALS CHEMISTRY 14(3): 413-420.
    • Chen, CW, Lee, MH & Clark, SJ (2004). Band gap modification of single-walled carbon nanotube and boron nitride nanotube under a transverse electric field. NANOTECHNOLOGY 15(12): 1837-1843.
    • Cheung, DL, Clark, SJ & Wilson, MR (2004). Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation. JOURNAL OF CHEMICAL PHYSICS 121(18): 9131-9139.
    • Tulip, PR & Clark, SJ (2004). Dielectric and vibrational properties of amino acids. JOURNAL OF CHEMICAL PHYSICS 121(11): 5201-5210.
    • Chen, CW, Lee, MH & Clark, SJ (2004). Field penetration induced charge redistribution effects on the field emission properties of carbon nanotubes - a first-principle study. APPLIED SURFACE SCIENCE 228(1-4): 143-150.
    • Zheng, G, Clark, SJ, Brand, S & Abram, RA (2004). First-principles studies of the structural and electronic properties of poly-para-phenylene vinylene. JOURNAL OF PHYSICS-CONDENSED MATTER 16(47): 8609-8620.
    • Chen, CW, Lee, MH & Clark, SJ (2004). Gas molecule effects on field emission properties of single-walled carbon nanotube. DIAMOND AND RELATED MATERIALS 13(4-8): 1306-1313.
    • Clark, SJ & Rushton, PP (2004). Investigation on exchange and correlation holes in a strongly confined electron gas. JOURNAL OF PHYSICS-CONDENSED MATTER 16(28): 4833-4844.
    • Collings, JC, Roscoe, KP, Robins, EG, Batsanov, AS, Stimson, LM, Howard, JAK, Clark, SJ & Marder, TB (2002). Arene-perfluoroarene interactions in crystal engineering 8: structures of 1 1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons. NEW JOURNAL OF CHEMISTRY 26(12): 1740-1746.
    • Cheung, DL, Clark, SJ & Wilson, MR (2002). Calculation of the rotational viscosity of a nematic liquid crystal. CHEMICAL PHYSICS LETTERS 356(1-2): 140-146.
    • Allan, DR, Clark, SJ, Dawson, A, McGregor, PA & Parsons, S (2002). Comparison of the high-pressure and low-temperature structures of sulfuric acid. JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS (8): 1867-1871.
    • Rushton, PP, Tozer, DJ & Clark, SJ (2002). Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional. PHYSICAL REVIEW B 65(19): 193106.
    • Segall, MD, Lindan, PJD, Probert, MJ, Pickard, CJ, Hasnip, PJ, Clark, SJ & Payne, MC (2002). First-principles simulation: ideas, illustrations and the CASTEP code. JOURNAL OF PHYSICS-CONDENSED MATTER 14(11): 2717-2744.
    • Rushton, PP, Tozer, DJ & Clark, SJ (2002). Nonlocal density-functional description of exchange and correlation in silicon. PHYSICAL REVIEW B 65(23): 235203.
    • Cheung, DL, Clark, SJ & Wilson, MR (2002). Parametrization and validation of a force field for liquid-crystal forming molecules. PHYSICAL REVIEW E 65(5, Part 1): 051709.
    • Allan, DR, Clark, SJ, Dawson, A, McGregor, PA & Parsons, S (2002). Pressure-induced polymorphism in phenol. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 58(Part 6): 1018-1024.
    • Ackland, GJ & Clark, SJ (2001). Ab initio molecular dynamics of liquid carbon disulphide. MOLECULAR PHYSICS 99(10): 855-863.
    • Rushton, PP, Clark, SJ & Tozer, DJ (2001). Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional. PHYSICAL REVIEW B 63(11): 115206.
    • King, EM, Clark, SJ, Verdozzi, CF & Ackland, GJ (2001). Interaction between metallic p orbitals and the pi orbitals of organic molecules: The binding between ethylene and aluminum. JOURNAL OF PHYSICAL CHEMISTRY B 105(3): 641-645.
    • Bloor, D, Kagawa, Y, Szablewski, M, Ravi, M, Clark, SJ, Cross, GH, Palsson, LO, Beeby, A, Parmer, C & Rumbles, G (2001). Matrix dependence of light emission from TCNQ adducts. JOURNAL OF MATERIALS CHEMISTRY 11(12): 3053-3062.
    • Cronin, L, Clark, SJ, Parsons, S, Nakamura, T & Robertson, N (2001). Unique structural topologies involving metal-metal and metal-sulfur interactions: salts of [Ni(C3S5)(2)](x-) with cis-anti-cis-dicyclohexyl-18-crown-6 complexed counter ions. JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS (8): 1347-1351.
    • Al-Allak, HM & Clark, SJ (2001). Valence-band offset of the lattice-matched beta-FeSi(2)(100)/Si(001) heterostructure. PHYSICAL REVIEW B 63(3): 033311.
    • Allan, DR, Clark, SJ, Parsons, S & Ruf, M (2000). A high-pressure structural study of propionic acid and the application of CCD detectors in high-pressure single-crystal x-ray diffraction. JOURNAL OF PHYSICS-CONDENSED MATTER 12(39): L613-L620.
    • Clark, AR & Clark, SJ (2000). Rolling-horizon lot-sizing when set-up times are sequence-dependent. INTERNATIONAL JOURNAL OF PRODUCTION RESEARCH 38(10): 2287-2307.
    • Clark, SJ, Markwick, PRL, Ackland, GJ & Crain, J (2000). Short-time reorientational processes in molecular fluids. EUROPHYSICS LETTERS 49(1): 34-40.
    • Allan, DR & Clark, SJ (1999). Comparison of the high-pressure and low-temperature structures of ethanol and acetic acid. PHYSICAL REVIEW B 60(9): 6328-6334.
    • Allan, DR & Clark, SJ (1999). Impeded dimer formation in the high-pressure crystal structure of formic acid. PHYSICAL REVIEW LETTERS 82(17): 3464-3467.
    • Allan, DR, Clark, SJ, Ibberson, RM, Parsons, S, Pulham, CR & Sawyer, L (1999). The influence of pressure and temperature on the crystal structure of acetone. CHEMICAL COMMUNICATIONS (8): 751-752.
    • Clark, SJ, Ackland, GJ & Crain, J (1998). Ab initio molecular polarisabilities of liquid crystals: Application to DOBAMBC and 5CB. EUROPHYSICS LETTERS 44(5): 578-584.
    • Hsueh, HC, Chen, RK, Vass, H, Clark, SJ, Ackland, GJ, Poon, WCK & Crain, J (1998). Compression mechanisms in quasimolecular XI(3) (X = As, Sb, Bi) solids. PHYSICAL REVIEW B 58(22): 14812-14822.
    • Allan, DR, Kelsey, AA, Clark, SJ, Angel, RJ & Ackland, GJ (1998). High-pressure semiconductor-semimetal transition in TiS2. PHYSICAL REVIEW B 57(9): 5106-5110.
    • Warren, MC, Ackland, GJ, Karki, BB & Clark, SJ (1998). Phase transitions in silicate perovskites from first principles. MINERALOGICAL MAGAZINE 62(5): 585-598.
    • Kelsey, AA, Ackland, GJ & Clark, SJ (1998). Stability and electronic structure of the cinnabar phase in GaAs. PHYSICAL REVIEW B 57(4): R2029-R2032.
    • Clark, SJ, Al-Allak, HM, Brand, S & Abram, RA (1998). Structure and electronic properties of FeSi(2). PHYSICAL REVIEW B 58(16): 10389-10393.
    • Allan, DR, Clark, SJ, Brugmans, MJP, Ackland, GJ & Vos, WL (1998). Structure of crystalline methanol at high pressure. PHYSICAL REVIEW B 58(18): 11809-11812.
    • Adam, CJ, Clark, SJ, Wilson, MR, Ackland, GJ & Crain, J (1998). Transferability of first principles derived torsional potentials for mesogenic molecules and fragments. MOLECULAR PHYSICS 93(6): 947-954.
    • Clark, SJ & Ackland, GJ (1997). Ab initio calculations of the self-interstitial in silicon. PHYSICAL REVIEW B 56(1): 47-50.
    • Karki, BB, Clark, SJ, Warren, MC, Hsueh, HC, Ackland, GJ & Crain, J (1997). Ab initio elasticity and lattice dynamics of AgGaSe2. JOURNAL OF PHYSICS-CONDENSED MATTER 9(2): 375-380.
    • Clark, SJ, Crain, J & Ackland, GJ (1997). Comparison of bonding in amorphous silicon and carbon. PHYSICAL REVIEW B 55(21): 14059-14062.
    • Clark, SJ, Adam, CJ, Ackland, GJ & Crain, J (1997). Conformation energy surface for liquid crystal molecules from first principles: Application to 5CB. MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS 299: 39-\&.
    • Adam, CJ, Clark, SJ, Ackland, GJ & Crain, J (1997). Conformation-dependent dipoles of liquid crystal molecules and fragments from first principles. PHYSICAL REVIEW E 55(5, Part a): 5641-5649.
    • Clark, SJ, Adam, CJ, Cleaver, DJ & Crain, J (1997). Conformational energy landscapes of liquid crystal molecules. LIQUID CRYSTALS 22(4): 477-482.
    • Karki, BB, Stixrude, L, Clark, SJ, Warren, MC, Ackland, GJ & Crain, J (1997). Elastic properties of orthorhombic MgSiO3 perovskite at lower mantle pressures. AMERICAN MINERALOGIST 82(5-6): 635-638.
    • Hsueh, HC, Vass, H, Pu, FN, Clark, SJ, Poon, CK & Crain, J (1997). Low-frequency dynamics of liquid crystals. EUROPHYSICS LETTERS 38(2): 107-112.
    • Ackland, GJ, Warren, MC & Clark, SJ (1997). Practical methods in ab initio lattice dynamics. JOURNAL OF PHYSICS-CONDENSED MATTER 9(37): 7861-7872.
    • Clark, SJ, Adam, CJ, Ackland, GJ, White, J & Crain, J (1997). Properties of liquid crystal molecules from first principles computer simulation. LIQUID CRYSTALS 22(4): 469-475.
    • Karki, BB, Stixrude, L, Clark, SJ, Warren, MC, Ackland, GJ & Crain, J (1997). Structure and elasticity of MgO at high pressure. AMERICAN MINERALOGIST 82(1-2): 51-60.
    • Clark, SJ, Adam, CJ, Hsueh, HC, Pu, F & Crain, J (1997). Vibrational properties of liquid crystal molecules from ab initio computer simulation. MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS 302: 433-438.
    • Freed, GL, Katz, SL & Clark, SJ (1996). Safety of vaccinations - Miss America, the media, and public health. JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION 276(23): 1869-1872.
    • Hsueh, HC, Warren, MC, Vass, H, Ackland, GJ, Clark, SJ & Crain, J (1996). Vibrational properties of the layered semiconductor germanium sulfide under hydrostatic pressure: Theory and experiment. PHYSICAL REVIEW B 53(22): 14806-14817.
    • CLARK, SJ, ACKLAND, GJ & AKBARZADEH, H (1995). A THEORETICAL-STUDY OF PRESSURE EFFECTS ON SELENIUM-I. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 56(3-4): 329-334.
    • HSUEH, HC, VASS, H, CLARK, SJ & CRAIN, J (1995). BREAKDOWN OF RIGID-UNIT VIBRATIONS IN LAYERED SEMICONDUCTORS UNDER PRESSURE - APPLICATION TO GERMANIUM SULFIDE. EUROPHYSICS LETTERS 31(3): 151-155.
    • HSUEH, HC, VASS, H, CLARK, SJ & CRAIN, J (1995). BREAKDOWN OF RIGID-UNIT VIBRATIONS IN LAYERED SEMICONDUCTORS UNDER PRESSURE - APPLICATION TO GERMANIUM SULFIDE (VOL 31, PG 151, 1995). EUROPHYSICS LETTERS 31(8): 503.
    • CRAIN, J, ACKLAND, GJ, PILTZ, RO, HATTON, PD & CLARK, SJ (1995). DENSE TETRAHEDRAL STRUCTURES OF COMPOUND SEMICONDUCTOR. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 56(3-4): 495-500.
    • CRAIN, J, ACKLAND, GJ & CLARK, SJ (1995). EXOTIC STRUCTURES OF TETRAHEDRAL SEMICONDUCTORS. REPORTS ON PROGRESS IN PHYSICS 58(7): 705-754.
    • HSUEH, HC, VASS, H, CLARK, SJ, ACKLAND, GJ & CRAIN, J (1995). HIGH-PRESSURE EFFECTS IN THE LAYERED SEMICONDUCTOR GERMANIUM SELENIDE. PHYSICAL REVIEW B 51(23): 16750-16760.
    • HSUEH, HC, MACLEAN, JR, GUO, GY, LEE, MH, CLARK, SJ, ACKLAND, GJ & CRAIN, J (1995). PRESSURE-INDUCED POLYMORPHISM IN CUCL - AN AB-INITIO STUDY. PHYSICAL REVIEW B 51(18): 12216-12222.
    • PILTZ, RO, MACLEAN, JR, CLARK, SJ, ACKLAND, GJ, HATTON, PD & CRAIN, J (1995). STRUCTURE AND PROPERTIES OF SILICON-XII - A COMPLEX TETRAHEDRALLY BONDED PHASE. PHYSICAL REVIEW B 52(6): 4072-4085.
    • Clark, SJ, Ackland, GJ & Crain, J (1995). Theoretical stability limit of diamond at ultrahigh pressure. PHYSICAL REVIEW B 52(21): 15035-15038.
    • CRAIN, J, PILTZ, RO, ACKLAND, GJ, PAYNE, MC, MILMAN, V, LIN, JS, HATTON, PD, NAM, YH & CLARK, SJ (1994). TETRAHEDRAL STRUCTURES AND PHASE-TRANSITIONS IN III-V SEMICONDUCTORS. PHYSICAL REVIEW B 50(12): 8389-8401.
    • CRAIN, J, CLARK, SJ, ACKLAND, GJ, PAYNE, MC, MILMAN, V, HATTON, PD & REID, BJ (1994). THEORETICAL-STUDY OF HIGH-DENSITY PHASES OF COVALENT SEMICONDUCTORS1. AB-INITIO TREATMENT. PHYSICAL REVIEW B 49(8): 5329-5340.
    • CLARK, SJ, ACKLAND, GJ & CRAIN, J (1994). THEORETICAL-STUDY OF HIGH-DENSITY PHASES OF COVALENT SEMICONDUCTORS2. EMPIRICAL-TREATMENT. PHYSICAL REVIEW B 49(8): 5341-5352.
    • CLARK, SJ, ACKLAND, GJ, CRAIN, J & PAYNE, MC (1994). VERY-LOW ENERGY SURFACE OF SILICON. PHYSICAL REVIEW B 50(8): 5728-5731.
    • AKBARZADEH, H, CLARK, SJ & ACKLAND, GJ (1993). A THEORETICAL-STUDY OF SELENIUM-I UNDER HIGH-PRESSURE. JOURNAL OF PHYSICS-CONDENSED MATTER 5(43): 8065-8074.
    • CLARK, SJ & ACKLAND, GJ (1993). VIBRATIONAL AND ELASTIC EFFECTS OF POINT-DEFECTS IN SILICON. PHYSICAL REVIEW B 48(15): 10899-10908.
    • CLARK, SJ (1985). THE EFFECTS OF GOVERNMENT EXPENDITURE ON THE TERM STRUCTURE OF INTEREST-RATES - COMMENT. JOURNAL OF MONEY CREDIT AND BANKING 17(3): 397-400.

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