Picture of John Tse

John Tse B.Sc (Hon.), Ph.D, D.Sc Centennial Enhancement Chair

Office
Physics Rm 153

Research Area(s)

  • Computational Physics
  • Experimental Synchrotron and Neutron Spectroscopy
  • High Pressure Science
  • Energy Materials
  • Scientific software
  • Superconductivity at High Pressure
  • Structural prediction from First Principles uisng Evolution Algorithms
  • Elastic and Inelastic scattering at High pressure using Synchrotron Radiation

Publications

RECENT PUBLICATIONS (2010 - )

  • N.J. English and J.S. Tse, Perspectives on Hydrate Thermal Conductivity, Energies , 3, 1934-1942, 2010. (invited review)
  • W.L. Lim, J.S. Tse and T. Iitaka, Pressure-induced structural changes and intermolecular interactions in crystalline silane-hydrogen, Phys. Rev. Lett., 105, 21550, 2010.
  • K. Lekin, S. Winter, L. Downie, X. Bao, J.S. Tse, S. Desgreniers, R. Secco, P. Dube and R. Oakley, Hysteretic Spin Crossover between a Bisdithiazolyl Radical and its Hypervalent Dimer, J. Amer. Chem. Soc.,132,16212, 2010.
  • J.S. Tse, X.D. Wang, D.T. Jiang, N. Chen and J.Z. Jiang, High Energy Synchrotron X-ray Diffraction study of lead oxide silicate glasses at the Canadian Light Source, Nucl. Instrum. Meth., A,626-627,144, 2010.
  • N.J. English, J.S. Tse and R. Gallagher, Thermal conductivity in amorphous ices from molecular dynamics, Phys. Rev. B, 82, 092201, 2010.
  • Z. Li, J.S. Tse and C.J. Qin, Bonding in the .111. type ferropnictide superconductor LiFeAs, J. Supercond. Nov. Magn., 23, 579-581, 2010.
  • W. Min, J.S. Tse and J. Jiang, Unzipping of graphene by fluorination, J. Phys. Chem. Lett., 1, 1394-1397, 2010.
  • J.S. Tse, A. Leitch, X. Yu, X. Xuezhao, S. Zhang, Q.Q. Liu, C. Jin, R. Secco, S. Desgreniers, Y. Ohishi and R. Oakley, Metallization of a hypervalent radical dimer: Molecular and band perspectives, J. Amer. Chem. Soc., 132, 4876-4886, 2010.
  • N.J. English and J.S. Tse, Guest and host contributions towards thermal conduction in various polymorphs of methane hydrate, Comp. Mater. Sci., 49, S176-180, 2010.
  • K.P. Ong, J. Zhang, J.S. Tse and P. Wu, Origin of anisotropy and metallic behavior in delafossite PdCoO2, Phys. Rev. B, 81, 115120, 2010.
  • J.J. Yang, J.S. Tse and T. Iitaka, First principles study of liquid lithium at high pressure, J. Phys. Cond. Mat., 22, 095503, 2010.
  • W. Chen, J.S. Tse and J.Z. Jiang, Stability, elastic and electronic properties of palladium nitride, J. Phys.: Condens. Matter, 22, 015404, 2010.
  • W. Chen, J.S. Tse and J.Z. Jiang, An ab initio study of 5d noble metal nitrides: OsN2, IrN2, PtN2 and AuN2, Solid State Comm., 150, 181-187, 2010.
  • D. Courmier, D.M. Shaw, S. Patchkovskii and J.S. Tse, A computational study on the X-ray absorption spectrum of proton-ordered crystalline Ice IX, J. Elect. Spectro. Related Phenom., 177, 158-169, 2010 (invited paper).
  • J.S. Tse, Intrinsic hardness of Crystalline Solids, J. Superhard Mater., 32, 46, 2010.
  • J.S. Tse, A. Leitch; X. Yu, X. Xuezhao; S. Zhang, Q.Q. Liu,C. Jin, R. Secco, S. Desgreniers, Y. Ohishi, and R. Oakley, Metallization of a Hypervalent Radical Dimer: Molecular and Band Perspectives, J. Amer. Chem. Soc., 132, 4876, 2010.
  • K.P. Ong, J. Zhang, J.S. Tse and P. Wu, Origin of anisotropy and metallic behavior in delafossite PdCoO2, Phys. Rev. B, 81, 115120 2010.
    • 2009


  • M. Mito, Y. Komorida, H. Tsuruda, J.S. Tse, S. Desgreniers, Y. Ohishi, A.A. Leitch, K. Cvrkalj, C.M. Robertson, and Richard T. Oakley, Heavy Atom Ferromagnets under Pressure: Structural Changes and the Magnetic Response, J. Amer. Chem. Soc., Comm., 131 16012, 2009.
  • N.J. English, J.S. Tse and C. Declan, Mechanisms for thermal conduction in various polymorphs of methane hydrate, Phys. Rev. B, 80, 134306, 2009.
  • Yu. A. Freiman, S. M. Tretyak, A. Grechnev, A.F. Goncharov, J.S. Tse, D. Errandonea, H-k Mao and R.J. Hemley, Lattice distortion of hcp solid helium under pressure, Phys. Rev. B 80, 094112, 2009.
  • Y. Yao, J.S. Tse, and D.D. Klug, Crystal and electronic structure of superhard BC5 : First-principles structural optimizations/, Phys. Rev. B, 80, 094106, 2009.
  • Z. Li, J.S. Tse, and C.Q. Jin, Crystal, spin, and electronic structure of the superconductor LiFeAs, Phys. Rev. B, 80, 092503, 2009.
  • J.S. Tse, Z. Song, Y. Yao, J.S. Smith, S. Desgreniers and D.D. Klug, Structure and electronic properties of BaH2 at high pressure, Solid State Comm., 149, 1944, 2009.
  • A.A. Leitch, X. Yu, C.M. Robertson, R.A. Secco, J.S. Tse and R.T. Oakley, Isostructural Bis-1,2,3-Thiaselenazolyl Dimers, Inorg. Chem., (Web): September 18, 2009
  • G.M. Bancroft, H.W Nesbitt, R. Ho, D.M. Shaw, J.S. Tse and M.C. Biesinger, Toward a comprehensive understanding of solid-state core-level XPS linewidths: Experimental and theoretical studies on the Si 2p and O 1s linewidths in silicates, Phys. Rev B, 80, 075405, 2009.
  • Z. Song, J. Yang, and J.S Tse, A Comparative Study on the LDA+U and Hybrid Functional Methods on the Description of the Electronic Structure of YTiO3 under High Pressure, Can. J. Chem., i87, 1374, 2009. (invited paper dedicated to Prof. T. Ziegler).
  • N.J. English and J.S. Tse, Mechanisms for thermal conduction in methane hydrate, Phys. Rev. Lett., 103, 015901 2009
  • J.S. Tse, D.D. Klug, S. Desgreniers, J. Smith, R. Dutrisac, Instability of CaLi2 at High Pressure: Theoretical Prediction and Experimental Results, Europhys. Lett., 86, 56001, 2009
  • S.J. Zhang, X.C. Wang, R. Sammynaiken, J.S. Tse, L.X. Yang, Z. Li, Q.Q. Liu, S. Desgreniers, Y. Yao, H.Z. Liu and C.Q. Jin, The effect of pressure on .111. type iron arsenide superconductor LixFeAs (x=0.8,1.0,1.1), Phys. Rev. B, 80, 014506, 2009.
  • Y. Yao, J.S. Tse, J. Sun, D.D. Klug, R. Marto.�and T. Iitaka,, Comment on .New Metallic Carbon Crystal, Phys. Rev. Lett., 102, 229601, 2009
  • J.S. Tse, Boron charged under Pressure, Nature, 457, 800, 2009.
  • J.S. Smith, S. Desgreniers, D.D. Klug and J.S. Tse, Strontium hydride remains an insulator up to 113 GPa, Solid. Stat. Comm.,179, 830, 2009.
  • Y. Liang and J.S. Tse, Mechanisms for the formation of H2 and O2 from x-ray irradiated dense ice, Phys. Rev. B, 79, 104105, 2009
  • Y. Xu, J.S. Tse, A.R. Oganov, T. Cui, H. Wang and G. Zou, Superconducting high-pressure phase of cesium iodide, Phys. Rev. B, 79, 144110, 2009.
  • Y. Yao, J.S. Tse, and D.D. Klug, Structures of insulating phases of dense lithium, Phys. Rev. Lett., 102, 115503, 2009.
  • Y. Yao, J. S. Tse, Z. Song, D. D. Klug, Core effects on the energetic of solid Li at high pressure, Phys. Rev. B, 79, 092103, 2009.
  • J.S. Smith, S. Desgreniers, J.S. Tse, J. Sun, D.D. Klug and Y. Ohishi, High-pressure structures and vibrational spectra of barium fluoride: Results obtained under nearly hydrostatic conditions, Phys. Rev. B, 79, 134104, 2009.
  • Y. Yao, J.S. Tse, K. Tanaka, F. Marsiglio, and Y. Ma, Superconductivity in Lithiumm, Phys. Rev. B, 79, 054524, 2009

Click for year of publication:

1975-2000 2001 2002 2003 2004 2005 2006


BOOK CHAPTERS AND REVIEWS


  • J.S. Tse, Computational High Pressure Science, in High-Pressure Crystallography, edited. A. Katrusiak and P. McMillan, NATO Science Series II. Mathematics, Physics and Chemistry, Vol. 140, 179, Kluwer Academic Publishers, London (2004).
  • J.S. Tse, Ab initio Molecular Dynamics with Density Functional Theory, Ann. Rev. Phys. Chem., 54, 249 2002.
  • J.S. Tse and D. D. Klug. Molecular dynamics studies of high pressure transformation and structures. R. Winter and J. J. Jonas. Netherlands:Kluwer Acadmic. High Pressure Molecular Science , 1999.
  • J.S. Tse and Z.Q. Li, High performance thermoelectric materials with clathrate structures, Research Trends in Chem. Phys., 9, 91, 2002.
  • J.S. Tse, K. Uehara, Z.Q. Li, R. Rousseau and D.D. Klug, Computer Modeling of the Structures, Stabilities, and Thermoelectric Efficiency of Materials with Clathrate Structures, Key Engineering Materials, special edition, Modeling of Materials and its Applications in Advanced Technologies,227, 136 2002
  • D.D. Klug, J.S. Tse, V. Shpakov, C.A. Tulk, I. Swainson, E.C. Svensson and C.-K. Loong, Trnsformations, Dynamics and Structures of Amorphous ices, New Kinds of Phase Transitions , Transformation in Disorderd Substances, V.V Brazhkin, et.al. eds. Kluwer Academic Press, Netherlands 2002
  • J.S. Tse, Recent Advances in Synchrotron Powder Diffraction, in Chemical Application of Synchrotron Radiation, edited T.K. Sham, World Scientific, Singapore 2002.
  • J.S. Tse, Powder and Single Crystal Diffraction with Synchrotron radiation, in Canadian Mineralogy Association of Canada, Monograph, vol.23, edited G. Henderson and D.R. Baker, 43, 2002.
  • D.D. Klug, J.S. Tse, E.C. Svensson, I.P. Swainson and C-K. Leong, The Structure and Dynamics of Amorphous and Crystalline phases of Ices. Science and Technology of High Pressure (ed. M.H. Manghnani, W.J. Nellis, M.F. Nicol), University Press, p.118, 2000.
  • J.S. Tse and R. Rousseau, Ab Initio Molcular Dynamics, Computational Molecular Spectroscopy, Ed. P. Jensen and P.R. Bunker, p.625, John Wiley & Sons Ltd, 2000.
  • D.D. Klug, J.S. Tse, E.C. Svensson, I.P. Swainson and C-K. Leong, The Structure and Dynamics of Amorphous and Crystalline phases of Ices. Science and Technology of High Pressure (ed. M.H. Manghnani, W.J. Nellis, M.F. Nicol), University Press, p.118, 2000.
  • D. D. Klug and J.S. Tse. High pressure method. In: Comprehensive Supramolecular Chemistry, edited by J.-M. Lehn, United Kingdom:Pergamon, 1996, p. 307.
  • J.S. Tse. Molecular modelling and related techniques. In: Comprehensive Supramolecular Chemistry, edited by J.-M. Lehn, United Kingdom:Pergamon, 1996, p. 593.

FULL LIST OF PUBLICATIONS


2006

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  1. J.S. Tse, T. Iitaka and K. Parlinski, Vibrational Properties and Superconductivity in Ba24Si100, Europhys. Lett., 75, 153 2006
  2. C. Sternemann, S. Huotari, M. Hakala, M. Paulus, M. Volmer, C. Gutt, T. Buslaps, N. Hiraoka, D.D. Klug, K. Hamalainen, M. Tolan and J.S. Tse, Electronic structure of methane hydrate studied by Compton scattering, Phys. Rev. B 73, 195104, 2006
  3. X. Gao, D.D. Klug and J.S. Tse, Rational design of high efficieny thermoelectric materials with low band gap conductive polymers, Comp. Mat. Sci., 36, 49 2006
  4. J.S. Tse, D.D. Klug, S. Patchkovskii and J.K. Dewhurst, Chemical bonding, electron-phonon coupling, and structural transformations in high-pressure phases of Si, J. Phys. Chem., B110, 3721, 2006
  5. J.S. Tse, D.D. Klug, and T. Iitaka, Dynamics of elemental lithium at megabar pressures, Phys. Rev. B 73, 212301, 2006
  6. J.S. Tse, D.D. Klug and F. Gao, Hardness of nanocrystalline diamonds, Phys. Rev B, 73, 140102, 2006
  7. V.V. Struzhkin, H-k Mao, J-F. Lin, R.J. Hemley, J.S. Tse, Y. Ma, M.Y. Hu, P. Chow, and C.C. Kao, Valence band x-ray emission spectra of compressed germanium, Phys. Rev. Lett. 96, 137402, 2006
  8. A.I. Krivchikov, B. Ya. Gorodilov, O. A. Korolyuk, V. G. Manzhelii, O.O. Romantsova, H. Conrad, W. Press, J.S. Tse, and D.D. Klug, Thermal conductivity of Xe clathrate hydrate at low temperatures, Phys. Rev. B 73, 064203, 2006
  9. V.P. Zakaznova-Herzog, H.W. Nesbitt, G.M. Bancroft and J.S. Tse, High resolution core and valence band XPS spectra of non-conductor pyroxenes , Surface Science, Available online 30 June 2006

2005

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  1. W. Zhang, C.I. Ratcliffe, I.L. Moudrakovski, J. S. Tse, C-Y Mou and J.A. Ripmeester, Characterization of the location and interfacial states of gallium in gallium/MCM-41 composites, Microscopic Mesoporporous Mat., 79, 195 (2005)
  2. Y.Q. Cai, H-k. Mao, P.C. Chow, J.S. Tse, Y. Ma, S. Patchkovskii, J.F. Shu, V. Struzhkin, R.J. Hemley, H. Ishii, C.C. Chen, C.T. Chen and C.C. Kao, Ordering of hydrogen bonds in high-pressure-low temperature H2O, Phys. Rev. Lett., 94, 25502 (2005)
  3. J.S. Tse, Y. Ma and H.M. Tutuncu, Superconductivity in simple elemental solids ? a computational study of boron-doped diamond and high pressure phases lof Li and Si, J. Phys. Cond. Matter, 17, S911 (2005).
  4. J.S. Tse, T. Iitaka, T. Kume, H. Shimizu, K. Parlinski, H. Fukuoka and S, Yamanaka, Electronic properties of Ba8Si46 Ba8AgnSi46-n and Ba8AunSi46-n, Phys. Rev. B, 72, 155441, 2005
  5. V. P. Zakaznova-Herzog, H. W. Nesbitt, G. M. Bancroft, J. S. Tse, X. Gao, and W. Skinner, High-resolution valence-band XPS spectra of the nonconductors quartz and olivine , Phys. Rev. B 72, 205113, 2005
  6. Y. Ma, T. Cui, L. Zhang, Y. Xie, G. Zou, J.S. Tse, X. Gao, and D.D. Klug, Electronic and crystal structures of osmium under high pressure Phys. Rev. B 72, 174103, 2005
  7. J. S. Tse, D. D. Klug, J.Y. Zhao, W. Sturhahn, E.E. Alp, J. Baumert, C. Gutt, M.R. Johnson and W. Press,, Anharmonic motions of Kr in the clathrate hydrate. Nature Materials, 4, 917, 2005
  8. J.S. Tse, D.D. Klug, D.T. Jiang, C. Sternemann, M. Volmer, S. Huotari, N. Hiraoka, V. Honkimaki and K. Hamanlainen, Compton Scattering of Elemental Silicon at High Pressure, Appl. Phys. Lett., 87, 191905, 2005
  9. Y. Ma, J.S. Tse, T. Cui, D.D. Klug, L. Zhang, Y. Xie, Y. Niu, and G. Zou , First-principles study of electron-phonon coupling in hole- and electron-doped diamonds in the virtual crystal approximation Phys. Rev. B 72, 014306, 2005
  10. X. Gao, K. Uehara, D.D. Klug, S. Patchkovskii, J.S. Tse, and T.M. Tritt, Theoretical studies on the thermopower of semiconductors and low-band-gap crystalline polymers, Phys. Rev. B 72, 125202, 2005
  11. J. Baumert, C. Gutt, M. Krisch, H. Requardt, M. Muller, J.S. Tse, D.D. Klug and W. Press, Elastic Properties of Methane Hydrate at High Pressure, Phys. Rev. B, 72, 054302, 2005.
  12. J.S. Tse and D.D. Klug, Recent trends fo the Design and Optimization of Thermoelectric Materials - A Theoretical Perspective, CRC Handbook of Thermoelectrics from Macro to Nano, ed. R.M. Rowe (2005)
  13. K. Chen, L.R. Zhou, J.S. Tse, Electronic character of interdiffusion of metals in nickel , J. Mat, Sci., 40, 2569 2005.
  14. R. Rousseau, K. Uehara, D.D. Klug and J.S. Tse, Phase Stability and Broken Symmetry Transition of Elemental Lithium up to 140 GPa, Chem. Phys. Chem, 6, 1703, 2005.
  15. H. Liu, J.S. Tse, J. Hu, Z. Liu, L. Wang, J. Chen. D.J. Weidner, Y. Meng, D. Hausermann and H-k. Mao, Structural refinement of high-pressure phase of Aluminium Trihydrixide: In-situ high pressure angle dispersive synchrotron x-ray diffraction and theoretical studies, J. Phys. Chem., 109, 8857 2005
  16. J.S. Tse, D.D. Klug, M. Guthrie, C.A. Tulk, C.J. Benmore and J. Urquidi, The nature of the intermediate and high density forms of amorphous ices, Phys. Rev. B, 71, 214107 2005.
  17. C. Sternemann, J.A. Soininen, S. Huotari, G. Vanko, M. Volmer, J.S. Tse and M. Tolan, X-ray Raman Scattering at the L-edges of Na, Si and the N-edge of Ba in Ba8Si46, Phys. Rev. B, 72, 035104 2005.
  18. M. Prager , J. Baumert , W. Press , M. Plazanet , J. S. Tse and D. D.Klug, Adsorption sites and rotational tunneling of methyl groups in cubic I methyl fluoride water clathrate, Phys. Chem. Chem. Phys., 7, 1228 2005
  19. S. Patchkovskii, J.S. Tse, S.N. Yurchenko, L. Zhechkov, T. Heine, G. Seifert, Graphene nanostructures as tunable storage media for molecular hydrogen, Proc. Natl. Acad. Sci., 102, 10439 2005
  20. J.S. Tse, Crystallography of High Pressure Elemental Solids, Z. Krist., 220, 521 2005
  21. K. Chen, L.R. Zhou, J.S. Tse, Electronic character of interdiffusion of metals in nickel , J. Mat. Sci., 40, 2569 (2005).

2004

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  1. G.S. Kim, J.S. Tse and D.D. Klug, Effect of external stress on the patterning of nanostructures: a Kinetic Monte-Carlo simulation of Ta deposited iin ansiotropically compressed Ta(100) surfaces, Chem. Phys. Lett., 400, 64 (2004)
  2. C. Campana, M. Muser, J.S. Tse, D. Herzbach and P. Schoffel, Irreversibility of the pressure-induced phase transition bof quartz and the relation between three hypothetical post-quartz phases, Phys. Rev., B, 70, 224101 (2004).
  3. Y. Ma, J.S. Tse, D.D. Klug and R Ahuja, Electron-phonon coupling in a-Ga Boron, Phys. Rev., B, 70, 214107, 2004.
  4. D. D. Klug, J.S. Tse, Z. Liu, X. Gonze and R. J. Hemley, The anomalous transformations in ice VIII, Phys. Rev. B, 70, 144113 2004.
  5. K. Chen, L.R. Zhao and J.S. Tse, Alloying effect on atomic strengthening of binary Ir solid solutions: a first-principles study, Materials Letters. 58, 2852, 2004.
  6. M. Guthrie, C.A. Tulk, C.J. Benmore, J. Xu, J.L. Yarger, D.D. Klug, J.S. Tse, H-k. Mao and R.J. Hemley, Formation and structure of a dense octahedral glass, Phys. Rev. Lett., 93, 115520, 2004.
  7. X. Gao. J.S. Tse and D.D. Klug, Theoretical Investigation of the electronic structure of Na1+xCoO2, J. Phys. Cond. Matter, 16, 6493 2004.
  8. J.S. Tse, Computational High Pressure Science, in High-Pressure Crystallography, edited. A. Katrusiak and P. McMillan, NATO Science Series II. Mathematics, Physics and Chemistry, Vol. 140, 179, Kluwer Academic Publishers, London (2004).
  9. T. Kume, T. Koda, S. Sasaki, H. Shimizu, and J.S. Tse, High-pressure Raman study of the potassium-doped silicon clathrate K8Si46, Phys. Rev. B 70, 052101 (2004)
  10. J. Baumert, C. Gutt, M.R. Johnson, J.S. Tse, D.D. Klug, and W. Press, The structure of methane hydrate under geological conditions: A combined Rietveld and maximum entropy analysis, J. Chem. Phys., 120, 10163, 2004.
  11. J.S. Tse, Z. Li, K. Uehara, Y. Ma and R. Ahuja, Electron-phonon coupling in high-pressure Nb, Phys. Rev. B, 69, 132101, 2004.
  12. G.S. Kim, J.S. Tse, D.D. Klug and P. Wu, Kinetic Monte Carlo Simulation of Ta Deposition on Ta [100] Surface, J. Mat. Sci., 39, 1519, 2004
  13. Y. Ma, J.S. Tse, and D. D. Klug, First-principles study of the mechanisms for the pressure-induced phase transitions in zinc-blende CuBr and CuI, Phys. Rev. B, 69, 064102, 2004.
  14. K. Chen, L.R. Zhao and J.S. Tse, A first principles survey of g/g? interface strengthening by alloying elements in single crystal Ni-based superalloys, Mat. Sci Eng., A, 365, 80 2004.

2003

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  1. J. Baumert, C. Gutt, V.P. Shapkov, J.S. Tse, M. Krisch, M. Muller, H. Requardt, D.D. Klug, S. Jansen and W. Press, Dynamics, dynamical systems, lattice effects, quantum solids, etc. - Lattice dynamics of methane and xenon hydrate, Observation of symmetry-avoided crossing by experiment and theory, Phys. Rev. B, 68, 174301 2003
  2. K. Chen, L.R. Zhao, J. Rodgers and J.S. Tse, Alloying effects on elastic properties of TiN-based nitrides, J. Phys. D, 36, 2725 2003
  3. K. Chen, L.R. Zhao and J.S. Tse, Sulfur embrittlement on g/g' interface of Ni-base single crystal superalloys, Acta Materialia. 51, 1079 2003
  4. K. Chen, L. R. Zhao and J.S. Tse , Synergetic effect of Re and Ru on / ' interface strengthening of Ni-base single crystal superalloys, Mat. Sci. Eng. A, 360, 197 2003
  5. S. Patchkovskii and J.S. Tse, Thermodynamic Stability of Hydrogen Clathrates, Proc. Nat. Acad. Sci., 100, 14645, 2003.
  6. J. Haines, C. Chateau, J.M. Leger, C. Bogicevic, S. Hull, D.D. Klug and J.S. Tse, Phys. Rev. Lett., 91, 015503, 2003.
  7. Y. Ma, J.S. Tse and D.D. Klug, Pressure-induced phonon instabilities in copper chloride, Phys. Rev. B, 67, 140301R, 2003.
  8. H.M. Tutuncu, G.P. Srivastava and J.S. Tse, Structural and dynamical properties of As overlayers on the GaAs110 surface, Surf. Sci. 532 , 916, 2003.
  9. K. Chen, L.R. Zhao and J.S. Tse, Application of bond order in solid solution strengthening of nickel, J. Mat. Sci. Lett.. 22, 603, 2003.
  10. K. Chen, L.R. Zhao and J.S. Tse, Ab initio study of elastic properties of Ir and Ir3X compounds , J. Appl. Phys., 93, 2414, 2003.
  11. K. Chen, L.R. Zhao, and J.S. Tse, Alloying effects on sulphur embrittlement of the g-g' interface of nickel-based single-crystal superalloys, Phil. Mag. Lett., 83, 177, 2003
  12. J.S. Loveday, R.J. Nelmes, D.D. Klug, J.S. Tse and D.D. Klug, Structural Systematic in the Clathrate Hydrate under Pressure, Can. J. Phys., 81, 539, 2003.

2002

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  1. J.S. Tse and D.D. Klug, Formation and Decomposition Mechanisms for Clathrate Hydrates, J. Supramol. Chem., 2. 467 2002.
  2. H. Nakayama, H. Omi, T. Eguchi, D.D. Klug, J.S. Tse, C.I. Ratcliffe and J.A. Ripmeester, Formation of Gas Hydrate under Curious Conditions as Probe by 129Xe NMR, The Review of High Pressure Science and Technology, 12, 10 2002.
  3. J.S. Tse, Vibrations of Methane in Structure I Clathrate Hydrate ? an ab initio Density Functional Molecular Dynamics Study, J. Supramol. Chem., 2, 429 2002.
  4. H. Tutuncu, G.P.Srivastave and J.S. Tse, A study of structural, electronic and dynamical properties of Si [011] capped with a monolayer of GaAs, Phys. Rev. B, 66, 195305, 2002
  5. J.S. Tse, S. Desgrenier, Z.Q. Li, M.R. Ferguson, and Y. Kawazoe, Structural Stability and Phase Transitions in K8Si46 Clathrate under High Pressure, Phys. Rev. Lett., 89, 195507, 2002
  6. K. Chen, L.R. Zhao and J.S. Tse, Electronic mechanism of g/g? interface strength of Ir-based alloys, J. Phys., Cond. Mat., 14, 10041, 2002.
  7. M. Geshi, D.D. Klug and J.S. Tse, First-principles studies of pressure-induced phase transitions in SiO2, J. Phys., Condens. Matter 14, 10891, 2002.
  8. D.D. Klug, M. Zgierski, J.S. Tse, Z Liu, J.R. Kincaid, K. Czarnecki, R.J. Hemley, Doming Modes and Dynamics of Model Heme Compounds Proc. Nat. Acad. Sci., 99, 12526, 2002.
  9. E.P van Kaveren, J.J. Michels, J.S. Schouten, D.D. Klug and J.S. Tse, Computer simulation of the dynamics of doubly occupied N2 clathrate hydrates, J. Chem. Phys., 117 , 6637 2002.
  10. C. Gutt, W. Press, A. Huller and J.S. Tse, Rotational Dynamics in Methane Hydrates, Appl. Phys. A, 74, S1299 2002.
  11. C.K. Siu, Z.F. Liu and J.S. Tse, Ab initio studies on Al+H2On, HAlOH+H2On-1, and the size dependent H2 elimination reaction, , J. Amer. Chem. Soc.,124, 10846, 2002.
  12. J.S. Tse, D. D. Klug, V. Shpakov and J. R. Rodgers, High pressure elastic properties of solid argon from first-principles density functional and quasi-harmonic lattice dynamic calculations, Solid State Comm. 122, 557, 2002.
  13. J.S. Tse, Ab initio Molecular Dynamics with Density Functional Theory, Ann. Rev. Phys. Chem., 54, 249 2002.
  14. V. P. Shpakov, P. M. Rodger, J.S. Tse, D. D. Klug, and V. R. Belosludov , Thermodynamic discontinuity between low-density amorphous ice and supercooled water, Phys. Rev. Lett., 88 , 155502 2002.
  15. H.M. Tutuncu, R. Miotto, G.P. Srivastava and J.S. Tse, First principles study of structural and dynamical properties of As overlayers on InP[110], Surf. Sci., 512 , 67 2002.
  16. H.M. Tutuncu, R. Miotto, G.P. Srivastava and J.S. Tse, Phonons in Ga[110], Appl. Phys. Lett, 80 , 3322 2002.
  17. D.D. Klug, J.S. Tse, V. Shpakov, C.A. Tulk, I. Swainson, E.C. Svensson and C-K. Loong, in New kinds of Phase Transitions ? Transformations in Disordered Substances, edited by H.E. Stanley and V.V. Brazhkin 2002
  18. J. Li, J. Jia, J. Xue, L. Xi, X. Liu, J. Wang, Q. Xue, Z.Q. Li, J.S. Tse, Z. Zhang, and S. B. Zhang, Spontaneous assembly of perfectly ordered identical-size nanocluster arrays, Phys. Rev Lett., 88, 066101 2002.
  19. A. Moewes, E.Z. Kurmaev, J.S. Tse, M. Geshi, M.J. Ferguson, V.A. Trofimova and Y.M. Yarmoshenko, Phys. Rev. B, 65 , 153106 2002
  20. H. Tutunucu, G.P. Srivastava and J.S. Tse , Phonons of group -III nitride 110 surfaces, Phys. Rev. B, 66 , 115304 2002
  21. A. Ker, E. Todorov, R. Rousseau, K. Uehara, F-X. Lannuzel and J.S. Tse, Structure and Phase Stability of Binary Zintl-Phase Compounds, Lithium-Group 13 Intermetallics and Metal-doped Group-14 Clathrate Compunds, Chem. Eur. J., 8, 2787, 2002.
  22. J.S. Tse, Ab initio Molecular Dynamics with Density Functional Theory, Ann. Rev. Phys. Chem., 54, 249 2002.
  23. J.S. Tse and Z.Q. Li, High performance thermoelectric materials with clathrate structures, Research Trends in Chem. Phys., 9, 91, 2002.
  24. J.S. Tse, K. Uehara, Z.Q. Li, R. Rousseau and D.D. Klug, Computer Modeling of the Structures, Stabilities, and Thermoelectric Efficiency of Materials with Clathrate Structures, Key Engineering Materials, special edition, Modeling of Materials and its Applications in Advanced Technologies,227, 136 2002
  25. D.D. Klug, J.S. Tse, V. Shpakov, C.A. Tulk, I. Swainson, E.C. Svensson and C.-K. Loong, Trnsformations, Dynamics and Structures of Amorphous ices, New Kinds of Phase Transitions , Transformation in Disorderd Substances, V.V Brazhkin, et.al. eds. Kluwer Academic Press, Netherlands 2002
  26. J.S. Tse, Recent Advances in Synchrotron Powder Diffraction, in Chemical Application of Synchrotron Radiation, edited T.K. Sham, World Scientific, Singapore 2002.
  27. J.S. Tse, Powder and Single Crystal Diffraction with Synchrotron radiation, in Canadian Mineralogy Association of Canada, Monograph, vol.23, edited G. Henderson and D.R. Baker, 43, 2002.
  28. K. Chen, L.R. Zhao, P.C. Patnaik and J.S. Tse, Elastic Properties of Multi-component Nickel Solid Solutions, TMS (The Minerals, Metals & Materials Society), in press.
  29. V.I. Belosludov, V.P. Shpako, J.S. Tse, R.V. Belosludov and Y. Kawazoe, Mechanical Stability of Clathrate Hydrates, Chapter 6, Proceedings of Indo-Russia joint workshop on Gas Hydrates, Department of Ocean Development, Government of India (2002).
  30. J.S. Tse and D.D. Klug, Nucleation, decomposition and guest vibrations in Clathrate Hydrates, Proceedings of the Fourth International Conference on Gas Hydrates, p.669, Yokohama, Japan (2002)
  31. J. Baumert, C. Gutt, W. Press, J.S. Tse and S. Janssen, Low Frequency Dynamics of Gas Hydrates studied with Inelastic Incoherent Neutron Scattering, Proceedings of the Fourth International Conference on Gas Hydrates, p.687, Yokohama, Japan (2002)

2001

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  1. H. Itoh, J.S. Tse and K. Kawamura, The structure and dynamics of doubly occupied Ar hydrate, J. Chem. Phys., 115:9414, 2001.
  2. J. He, D.D. Klug, K. Uehara, K.F. Preston, C.I. Ratcliffe and J.S. Tse, NMR and X-ray Spectroscopy of Sodium-Silicon Clathrates, J. Phys. Chem., B, 105:3475, 2001.
  3. J.S. Loveday, R.J. Nelmes, M. Guthrie, S.A. D.D. Klug and J.S. Tse, Transition from Cage Clathrate to Filled Ice: The Structure of Methane Hydrate III., Phys. Rev. Lett., 87:215501, 2001
  4. J.S. Loveday, R.J. Nelmes, M. Guthrie, S.A. Belmonte, D.R. Allan, D.D. Klug, J.S. Tse and Y.P. Handa, Existence of stable methane hydrate above 2 GPa and the implication for Titan, Nature, 410:661, 2001
  5. Z.Q. Li and J.S. Tse, ?Reply to comments on Phonon Anomaly in High Pressure Zn?, Phys. Rev. Lett., 87:259602, 2001
  6. J. Haines, J. M. Leger, F. Gorelli, D.D. Klug, J.S. Tse and Z.Q. Li., X-ray diffraction and theoretical studies of the high-pressure structures and phase transitions in magnesium Fluoride, Phys. Rev. B 64:134110 (2001).
  7. L. Qui, M.A. White, Z.Q. Li, J.S. Tse, O. Sankey and J.J. Dong, Thermal and Lattice Dynamics of a potential thermoelectric materia : Evidence of enhanced anharmonic interactions in Na8Si46, Phys, Rev. B., 64: 024303, 2001
  8. Z.Q. Li, K. Uehara and J.S. Tse, Phonon bandstructure and resonant scattering in Na8Si46 and Cs8Sn46, Europhys. Lett., 56:275, 2001
  9. E.P. van Klaveren, J.P.J. Michels, J.A. Schouten, D.D. Klug and J.S. Tse, Molecular Dynamics Simulation study of the properties of doubly occupied N2 clathrate hydrates, J. Chem. Phys., 115:10500, 2001.
  10. J.S. Tse, V.P. Shpakov, V.R. Belosludov, Y.P. Handa, F. Trouw and W. Press, Coupling of Localized Guest Vibrations with the Lattice Modes in Clathrate Hydrates?, Europhys.. Lett., 54:354, 2001.
  11. D.D. Klug, R. Rousseau, M. Bernasconi, K. Uehara, Y. Le Page and J.S. Tse, Ab initio Molecular Dynamics Study of Successive Pressure Induced Transformations in Cristobalite, Phys. Rev., B, 63:104106, 2001.
  12. C. Gutt, W. Press and J.S. Tse, Isotopic effect and orientational potentials of methane molecules in gas hydrate, J. Chem. Phys., 114:4160, 2001.
  13. E.P. van Klaveren, J.P.J. Michels, J.A. Schouten, D.D. Klug and J.S. Tse, Stability of doubly occupied N2 clathrate hydrates investigated by molecular dynamics simulations, J. Chem. Phys., 114:5745, 2001.
  14. I.L. Moudrakovsi, S.R. Breeze, B. Simard, C.I. Ratcliffe, J.A. Ripmeester, T. Seideman, J.S. Tse and G. Sanytr, Gas-phase nuclear magnetic relaxation in 129Xe revisited. J. Chem. Phys., 114:2173, 2001

1975 - 2000

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  1. D.D. Klug, J.S. Tse, E.C. Svensson, I.P. Swainson and C-K. Leong, The Structure and Dynamics of Amorphous and Crystalline phases of Ices. Science and Technology of High Pressure (ed. M.H. Manghnani, W.J. Nellis, M.F. Nicol), University Press, p.118, 2000.
  2. Z.Q. Li and J.S. Tse, Phonon Anomaly in High Pressure Zn, Phys. Rev. Lett., 85:5130 2000.
  3. J.S. Tse, D.D. Klug, C.A. Tulk, E.C. Svensson, I. Swainson, V.P. Shpakov and V.R. Belosludov, Origin of Low-Frequency Local Vibrational Modes in High Density Amorphous Ice, Phys. Rev. Lett., 85:3185, 2000.
  4. Berces, O. Koentjoro, B.T. Streneberg, J.H. Yamamoto, J.S. Tse and A.J. Carty, Electronic Structures of Transition Metals Phosphorus Monoxide Compounds, Organometallics, 19:4336, 2000.
  5. J.S. Tse and R. Rousseau, Ab Initio Molcular Dynamics, Computational Molecular Spectroscopy, Ed. P. Jensen and P.R. Bunker, p.625, John Wiley & Sons Ltd, 2000.
  6. Z. Li and J.S. Tse, High Pressure bct to fcc structural transformation in Ga, Phys. Rev., B, 62:9900 2000.
  7. V. R. Belosludov, V.P. Shpakov, J.S. Tse, R.V. Belosludov, and Y. Kawazoe, Mechanical Stability of Gas Hydrates under Pressure, Ann. N.Y. Acad. Sci. 912:993-1002, 2000.
  8. B.S. Hudson, J.S. Tse, M.Z. Zgierski, S.F. Parker, D.A. Braden and C. Middleton, The inelastic incoherent neutron spectrum of crystalline oxamide: experiment and simulation of a solid, Chem. Phys., 261:249, 2000.
  9. C. Gutt, B. Amussen, W. Press, M.R. Johnson, Y.P. Handa and J.S. Tse, The Structure of Methane Hydrate, J. Chem. Phys., 113:4713, 2000.
  10. R. Rousseau and J.S. Tse, Rationalization of Structures of Binary Alloys in a Real Space Atomic Level Perspective, Prog. Theoret. Phys., Suppl. 138:47 2000.
  11. K. Uehara and J.S. Tse, First Principles Calculation of the Electronic Transport Properties of Metals, Prog. Theoret. Phys., Suppl. 138,:113 2000.
  12. J.S. Tse, D.D. Klug, K. Uehara, Z.Q.Li, J. Haines and J.M. Leger, Elastic Properties of Potential Superhard Phases of RuO2, Phys. Rev. B., 61:10029 2000
  13. J. Xie, S.P. Chen, J.S. Tse, D.D. Klug, Z.Q. Li, K. Uehara and L.G. Wang, Phonon Instabilities in high-pressure bcc-fcc and the isostructural Phase Transitions of Cs, Phys. Rev. B, 62:3624, 2000.
  14. J.S. Tse, K. Uehara, R. Rosseau, A. Ker, C.I. Ratcliffe, M.A. White and G. MacKay, Structural Principles and Amorphous-like Thermal Conductivity of Na-doped Si Clathrates, Phys. Rev. Lett., 85:114, 2000.
  15. Z.Q. Li and J.S. Tse, Ab initio studies on the vibrational and thermal properties of Al3Li, Phys. Rev., B, 61:14531 2000.
  16. Z.F. Liu, W.L. Yim, J.S. Tse and J. Hafner, Ab initio molecular dynamics on Agn (n=4,5,6), Europhy. Phys. J. D, 10:105 2000.
  17. K. Uehara and J.S. Tse, The implementation of the iterative diagonalization scheme and ab-inito molecular dynamics simulation in the LAPW method, Mol. Simul., 23:343 2000.
  18. K. Uehara and J.S. Tse, Calculations of Transport Properties using Linearized Plane Wave Method, Phys. Rev., B, 61:1639 2000.
  19. J.S. Tse, V.P. Shpakov and V.R. Belosludov, Vibrational spectrum, elastic moduli and mechanical stability of ice VIII, J.Chem.Phys., 24:11111 1999
  20. C. Gutt, B. Asmussen, W. Press, C. Merkl, H. Casalta, J. Greinert, G. Bohrmann, E. Suess, J.S. Tse and A. Huller, Quantum Rotations in Natural Methane-Clathrates from the Pacific Sea-floor, Europhys.Lett., 48:269 1999.
  21. Z.F. Liu, C.K. Siu and J.S. Tse, Ab initio molecular dynamics study on the hydrolysis of molecular chlorine, Chem. Phys. Lett., 311:93 1999.
  22. J. Xie, S.P. Chen, J.S. Tse, S. de Gironcoli and S. Baroni, High Pressure thermal expansion, bulk modulus and phonon structures of diamond, Phys.Rev.B, 60:9444, 1999
  23. Z. F. Liu, C. K. Siu and J.S. Tse, Catalysis of the reaction HCl + HOCl � H2O + Cl2 on an ice surface, Chem. Phys. Lett., 309:335, 1999
  24. S. P. Chan, Z. F. Liu, W. M. Lau, and J.S. Tse. SiCl4 desorption in chlorine etching of Si(100) - a first principle study. Surf.Sci. 432:125, 1999.
  25. J. He, Y. Ba, C. I. Ratcliffe, J. A. Ripmeester, D. D. Klug, and J.S. Tse. The nature of encapsulated silicon nanoclusters in zeolite Y. Appl.Phys.Lett. 74:830, 1999.
  26. P. J. Low, R. Rousseau, P. Lam, K. A. Udachin, G. D. Enright, J.S. Tse, D. D. M. Wayner and A.J. Carty. Polycarbon ligand chemistry: electronic interactions between a mononuclear ruthenium fragment and a cobalt-carbon cluster core. Organometallics, 18:3885, 1999.
  27. J.S. Tse, G. Frapper, A. Ker, R. Rousseau, and D. D. Klug. Phase stability and electronic structure of K-Ag intermetallics at high pressure. Phys.Rev.Lett. 82:4472, 1999.
  28. J.S. Tse, D. D. Klug, C. A. Tulk, I. P. Swainson, E. C. Svensson, C-K. Loong, V. P. Shpakov, V. R. Belosludov, R. V. Belosludov, and Y. Kawazoe. The mechanisms for pressure-induced amorphization of ice lh. Nature 400:647, 1999.
  29. K. Uehara and J.S. Tse, Soft X-ray fluorescence spectra of photoluminescent layered polysilanes, Chem. Phys. Lett., 301:474, 1999.
  30. J.S. Tse and D. D. Klug. Molecular dynamics studies of high pressure transformation and structures. R. Winter and J. J. Jonas. Netherlands:Kluwer Acadmic. High Pressure Molecular Science , 1999.
  31. J.S. Tse and D. D. Klug. Structure and dynamics of liquid sulphur. Phys.Rev.B 59:34, 1999.
  32. Courtney, J.S. Tse, O. Mao, J. Hafn[T1] er, and J. R. Dahn. Ab initio calculation of the Lithium-Tin Voltage Profile. Phys.Rev.B 58:15583, 1998.
  33. L. L. East, Z. F. Liu, C. McCague, K. Cheng, and J.S. Tse. The three isomer of protonated ethane, C2H7+. J.Phys.Chem.A 102:10903, 1998.
  34. J. He, Y. Ba, C. I. Ratcliffe, J. A. Ripmeester, D. D. Klug, J.S. Tse, and K. F. Preston. Encapsulation of silicon nanoclusters in zeolite Y. J.Am.Chem.Soc. 120:10697-10705, 1998.
  35. J. He, J.S. Tse, D. D. Klug, and K. F. Preston. Layered polysilane: thermolysis and photoluminescence. J.Mat.Chem. 8:705, 1998.
  36. V. P. Shpakov, J.S. Tse, C. A. Tulk, B. Kvamme, and V. R. Belosludov. Elastic moduli calculation and instability of structure I methane hydrate. Chem.Phys.Lett. 282:107, 1998.
  37. J.S. Tse, V. P. Shpakov, and R. V. Belosludov. High pressure elastic constants of solid krypton from quasiharmonic lattice dynamics calculations. Phys.Rev.B 58:2365, 1998.
  38. J.S. Tse and D. D. Klug. The anomalous isostructural transformation in ice VIII. Phys.Rev.Lett. 81:2466, 1998.
  39. J.S. Tse, G. Frapper, V. I. Smelyansky, and D. D. Klug. Electronic structure and bonding analysis in K-Ag alloys. Rev.High Press.Sci.Technology 7:163, 1998.
  40. Coulthard, T. K. Sham, J. D. Garret, V. I. Smelyansky, and J.S. Tse. XAFS of early 4d transition metal silicides - 4d metal L2,3 and Si K-edge studies. J.de Phys.IV 7:497, 1997.
  41. J. He, D. D. Klug, J.S. Tse, C. I. Ratcliffe, and K. F. Preston. Luminescent intrazeolitic Si nanoclusters: size study by Si K- and L2,3-x-ray absorption near-edge structure, x-ray photoelectron and photoluminescence spectroscopies. Appl.Phys.Lett. 71 (22):3194-3196, 1997.
  42. J. He, D. D. Klug, J.S. Tse, and K. F. Preston. X-ray absorption and photoelectron spectroscopic observation of intrazeolitic silicon nanoclusters. Chem.Comm.:1265-1266, 1997.
  43. Y. F. Hu, G. M. Bancroft, H. B. Davis, J. L. Male, R. K. Pomeroy, J.S. Tse, and K. H. Tan. Electronic structure of Os(Co) 4L (L=CO, PMe3) studied by variable-energy photoelectron spectroscopy. Organometallics 15:4493, 1997.
  44. K. L. Kavanagh, B. Leduc, T. Pinnington, T. Tiedje, D. D. Klug, and J.S. Tse. In situ detection of misfit dislocation by light scattering. J.Cryst.Growth 174:550, 1997.
  45. H. Nakayama, D. H. Brouwer, Y. P. Handa, D. D. Klug, J.S. Tse, C. I. Ratcliffe, X. Zhu, and J. A. Ripmeester. Methanol: clathrate hydrate former or inhibitor? Gas Hydrates Symposium Preprints of the Division of Fuel Chemistry of the American Chemical Society 42(Division of Fuel Chemistry):516-521, 1997..
  46. S. J. Natfel, T. K. Sham, V. I. Smelyansky, J.S. Tse, and J. D. Garret. Angular dependent XAFS studies of a MoSi2 single crystal. J.de Phys.IV 7 (495), 1997.
  47. V. P. Skpakov, J.S. Tse, V. R. Belosludov, and R. V. Belosludov. Elastic moduli and instability in molecular crystals. J.Phys.Condens.Matter 9:5835, 1997.
  48. V. I. Smelyansky and J.S. Tse. The electronic structure of metallo-silicon clathrates. Chem.Phys.Lett. 264:459, 1997.
  49. J.S. Tse, V. P. Shpakov, V. V. Murashov, and R. V. Belosludov. The low frequency vibrations in clathrate hydrates. J.Chem.Phys. 107:9271, 1997.
  50. J.S. Tse, D. D. Klug, Y. LePage, and M. Bernasconi. High pressure 4-coordinated structure of SiO2. Phys.Rev.B 56:19878, 1997.
  51. J.S. Tse, C. I. Ratcliffe, B. M. Powell, V. F. Sears, and Y. P. Handa. Rotational and translational motions of trapped methane. Incoherent and inelastic neutron scattering of methane hydrate. J.Phys.Chem.A 101:4491-4495, 1997.
  52. J.S. Tse. Electronic and vibrational properties of gas hydrates. Preprints of the Diviion of Fuel Chemistry of the American Chemical Society 42:534, 1997.
  53. Y. F. Hu, G. M. Bancroft, H. B. Davis, J. L. Male, R. K. Pomeroy, J.S. Tse, and K. H. Tan. Electronic structure of Os(CO) 4L ( L = CO, Prme3 ) studied by variable-energy photoelectron spectroscopy. Organometallics 15:4493, 1996.
  54. Y. F. Hu, G. M. Bancroft, K. H. Tan, J.S. Tse, and D. S. Yang. Variable-energy photoelectron spectroscopy of CpM(CO)3 (M = Mn, Re) and CpFe(CO)2. Can.J.Chem. 74:2240, 1996.
  55. D. D. Klug and J.S. Tse. High pressure method. In: Comprehensive Supramolecular Chemistry, edited by J.-M. Lehn, United Kingdom:Pergamon, 1996, p. 307.
  56. Y. LePage, D. D. Klug, and J.S. Tse. Derivation of conventional crytallographic descriptions of new phases from results of ab initio inorganic structure modelling. J.Appl.Cryst. 29:503, 1996.
  57. X. Li, J.S. Tse, G. M. Bancroft, R. J. Puddaphatt, and K. H. Tan. Variable energy photoelectron spectroscopy of (?5-C5H5 )NiNO: molecular orbital assignment and X?- SW calculations. Inorg.Chem. 35:2515, 1996.
  58. V. P. Skpakov, J.S. Tse, V. R. Belosludov, and R. V. Belosludov. Elastic moduli and instability in molecular crystals. J.Phys.Condens.Matter 9:5835, 1996.
  59. V. I. Smelyansky and J.S. Tse. The electronic structure of metallo-silicon clathrates. Chem.Phys.Lett. 264 (459), 1996.
  60. J.S. Tse. Molecular modelling and related techniques. In: Comprehensive Supramolecular Chemistry, edited by J.-M. Lehn, United Kingdom:Pergamon, 1996, p. 593.
  61. J.S. Tse and D. D. Klug. The structure and dynamics of high pressure phases of hydrogen. Singapore:World Scientific. Proc.of Joint AIRAPT and EHPRG Int'l Conference :530, 1996. .
  62. D. W. Boo, Z. F. Liu, A. G. Suits, J.S. Tse, and Y. T. Lee. Dynamics of carbonium ions solvated by molecular hydrogen: CH 5+(H2)n (n=1,2,3). Science 269:57, 1995.
  63. J. A. Howard, C. McCague, R. Stucliffe, J.S. Tse, and H. A. Joly. Electron paramagnetic resonance spectroscopy study of the reaction of Al and Ga atoms with CO2 and CS2 in a rotating cryostat. J.Chem.Soc.Faraday Trans.II 91:799, 1995.
  64. M. Kolbuszewski and J.S. Tse. On the bonding and structure of ethylene - BrCl adducts. Chem.Phys.Lett. 236:189, 1995.
  65. X. Li, J.S. Tse, G. M. Bancroft, R. J. Puddephatt, and K. H. Tan. Variable-energy photoelectron spectroscopy of (?5-C5H5 )M of (?5-C3H5) (M=Ni and Pd), molecular orbital assignments. Organometallics 14:4513, 1995.
  66. Z. F. Liu, G. M. Bancroft, J.S. Tse, and H. Agren. A MCSCF and local density functional study of the vibrational structures in core level photoelectron spectrum. Phys.Rev.A 51:439, 1995.
  67. Z. F. Liu, G. M. Bancroft, J.S. Tse, and Z. Z. Yang. MSX? studies of the L2,3 near edge photoabsorption spectra of XHn, X = Si, P, S, Cl and n = 4, 3, 2, 1. Chem.Phys. 192:255, 1995.
  68. V. V. Murashov, L. S. Dubrovinski, J.S. Tse, and Y. LePage. Pressure-induced phase transition of ?-cristobalite form of GaPO4. J.Phys.Condens.Matter 7:8279, 1995.
  69. V. I. Smelyansky and J.S. Tse. Theoretical study of the high-pressure phase transformation in ZnSe. Phys.Rev. B52:4658, 1995.
  70. J.S. Tse, D. D. Klug, and D. C. Allan. The structure and stability of several high pressure polymorphs of silica. Phys.Rev.B 51:16392, 1995.
  71. J.S. Tse, J. R. Dahn, and F. Buda. Electronic structure of layered polysilanes. J.Phys.Chem. 89:1896, 1995.
  72. J.S. Tse and D. D. Klug. Evidence from molecular dynamics simulations for non-metallic behaviour of solid hydrogen at 160 GPa. Nature 378:595, 1995.
  73. J.S. Tse and D. D. Klug. Comments on Li et al. evidence for two kinds of H-bonds in ice. Phys.Lett. A198:464, 1995.
  74. J.S. Tse and D. D. Klug. Theoretical studies of structural stability at high pressure. J.Phys. 73:253, 1995.
  75. J.S. Tse and D. D. Klug. Reversible amorphization and structural memory effect in clathrasil dodecasil-3C. Supramol.Chem. 6:163, 1995.
  76. J.S. Tse, D. D. Klug, and K. Laasonen. Structural dynamics of protonated methane and acetylene. Phys.Rev.Lett. 74:876, 1995.
  77. S. K. Brownstein, P. Y. Plouffe, P. Y. Bensimon, and J.S. Tse. Complexes of Tris (2-pyridyl) amines with lithium and sodium salts. Inorg.Chem. 33:354, 1994.
  78. R. E. Bursten, J. C. Green, N. Kaltsoyannis, J.S. Tse, K. H. Sze, and M. H. McDonald. Variable photon energy photoelectron spectroscopic and theoretical investigations of the electronic structure of TiCl4. Inorg.Chem. 33:5086, 1994.
  79. J. R. Dahn, B. M. Way, E. Fuller, W. J. Weydanz, J.S. Tse, D. D. Klug, T. Buren, and T. Tiedje. X-ray diffraction and x-ray absorption studies of porous silicon, siloxene, heat-treated siloxene, and layered polysilane. J.Appl.Phys. 75:1946, 1994.
  80. H. A. Joly, J. A. Howard, M. Tomietto, and J.S. Tse. Characterization of the intermediates formed in the reaction of Al atoms with H2O, H2S and H2Se by EPR spectroscopy. J.Chem.Soc.Perkin II 90:3145, 1994.
  81. J. A. Ripmeester, C. I. Ratcliffe, D. D. Klug, and J.S. Tse. Molecular perspectives on structure and dynamics in clathrate hydrates. Ann.New York Acad.Sci. 715:161-176, 1994.
  82. J.S. Tse and D. D. Klug. Ab initio molecular dynamics study on the thermal stability of Na8 microcluster. J.Chem.Phys. 101:473, 1994.
  83. J.S. Tse. Dynamical properites of clathrate hydrates. Ann.New York Acad.Sci. 715:187, 1994.
  84. J.S. Tse, D. D. Klug, and Z. Lu. X-ray photoelectron and x-ray photoabsorption study of pressure amorphized T-Nb2O5. Phys.Rev.B 49:9180, 1994.
  85. J.S. Tse. Localized oscillators and heat conduction in clathrate hydrates. J.Incl.Phenom. 17:259, 1994.
  86. J.S. Tse, D. D. Klug, J. A. Ripmeester, S. Desgreniers, and K. Lagerec. The role of non-deformable units in pressure-induced reversible amorphization of clathracils. Nature 369:724, 1994.
  87. J.S. Tse and D. D. Klug. Molecular dynamics studies of high-pressure phase transitions and structures. in: High-Pressure Science and Technology. S. C. Schmidt, J. W. Shaner, G. A. Samara, and M. Ross. New York:American Institute of Physics. Proc.IRPAT 1993 , 1994.
  88. G. M. Bancroft, J. D. Bozek, J. N. Cutler, Y. F. Hu, Z. F. Liu, D. G. Sutherland, K. H. Tan, and J.S. Tse. High resolution core level photoemission of molecules. F. J. Wuilleumier, Y. Petroff, and I. Nenner. New Jersey:World Scientific. Proc.of Intl.Conference Vacuum Ultraviolet Radiation (Vacuum Ultraviolet Radiation Physics):191, 1993. .
  89. J. R. Dahn, B. M. Way, E. Fuller, and J.S. Tse. Structure of siloxene and layered polysilane (Si6H6). Phys.Rev. B48:17872, 1993.
  90. J.S. Tse, M. A. Desando, J. A. Ripmeester, and Y. P. Handa. Thermally induced phase transformations in clathrasil dodecasil-3C. The role of guest molecules. J.Am.Chem.Soc. 115:281, 1993.
  91. J.S. Tse, D. D. Klug, and B. X. Yang. The use of soft x-rays of very long wavelengths for small angle scattering at at the Aladdin storage ring. J.Appl.Cryst. 26:130, 1993.
  92. J.S. Tse and D. D. Klug. Pressure-induced order-disorder transformations. Order/Disorder in solids 9:1, 1993.
  93. J.S. Tse, B. M. Powell, V. F. Sears, and Y. P. Handa. The lattice dynamics of clathrate hydrates. An incoherent inelastic neutron scattering study. Chem.Phys.Lett. 215:383, 1993.
  94. J.S. Tse and D. D. Klug. Anisotropy in the structure of pressure-induced disordered solids. Phys.Rev.Lett. 70:174, 1993.
  95. J.S. Tse, D. D. Klug, J. A. Ripmeester, and M. Zakrzewski. The thermal expansion of clathracil Dodecasil-3C. Zeolites 13:374, 1993.
  96. J. A. Howard, R. Jones, J.S. Tse, M. Tomietto, P. L. Timms, and A. J. Seeley. Matrix isolation EPR study of the reaction of Ag atoms with PN, SiS and GeO. J.Phys.Chem. 96:9144, 1992.
  97. D. D. Klug, J.S. Tse, and E. Whalley. The role of long-range electrical forces in the infrared spectrum of Ice Ih. In: Physics and Chemistry of Ice, edited by N. Maeno and T. Hondoh, Sapporo, Japan:Hokkaido University Press, 1992, p. 88.
  98. Z. F. Liu, J. N. Cutler, G. M. Bancroft, K. H. Tan, R. G. Cavell, and J.S. Tse. Crystal field splittings of continuum d orbital. Comparative study of the L2,3 edge X-ray absorption spectra of Si, P and S compounds. Chem.Phys. 168:133, 1992.
  99. Z. F. Liu, G. M. Bancroft, J. N. Cutler, D. G. Sutherland, K. H. Tan, J.S. Tse, and R. G. Cavell. Vibrational structure in core level photoelectron spectra: periodic trends. Phys.Rev. A46:1688, 1992.
  100. V. F. Sears, B. M. Powell, J.S. Tse, C. I. Ratcliffe, and Y. P. Handa. Motion of CH4 molecules in D2O clathrate from incoherent inelastic neutron scattering. Physica B: Condens.Matter. 180 & 181:658, 1992.
  101. J.S. Tse and D. D. Klug. The mechanisms for pressure-induced amorphization and the reverse crystalline transformation in solids. EOS Trans.Amer.Geophys.Union. 73:580, 1992.
  102. J.S. Tse, D. D. Klug, and Y. LePage. High pressure densification of amorphous silica. Phys.Rev. B46:5933, 1992.
  103. J.S. Tse, D. D. Klug, and Y. LePage. A novel high pressure form of silica. Phys.Rev.Lett. 69:3647, 1992.
  104. J.S. Tse. Mechanical instability in Ice I h. A mechanism for pressure-induced amorphization. J.Chem.Phys. 96:5482, 1992.
  105. J.S. Tse. Pressure induced amorphization of ice and clathrate hydrates. In: Physics and Chemistry of Ice, edited by N. Maeno and T. Hondoh,Hokkaido University Press, 1992, p. 90.
  106. J.S. Tse, D. D. Klug, and Y. LePage. High pressure densification of amorphous silica. Phys.Rev.B 46:5933, 1992.
  107. J.S. Tse and D. D. Klug. Structural memory in pressure-amorphized ALP04. Science 255:1559, 1992.
  108. J.S. Tse and D. D. Klug. High pressure phase transitions in silica and berlinite by molecular dynamics simulations. In: Recent Trends in High Pressure Research, edited by A. K. Singh, New Delhi:Vedams Book International, 1992, p. 274.
  109. G. W. Buchanan, V. Morat, R. A. Kirby, and J.S. Tse. The hydroxoium perchorate complex of cis-syn-cis dicyclohexane 18-crown-6 ether conformational analysis in the solid state and in solution at low temperature as studied via 13C NMR methods. Can.J.Chem. 69:1964, 1991.
  110. Y. P. Handa, J.S. Tse, D. D. Klug, and E. Whalley. Pressure-induced phase transitions in clathrate hydrates. J.Chem.Phys. 94:623, 1991.
  111. R. C. Hynes, K. F. Preston, J. J. Springs, J.S. Tse, and A. J. Williams. Electron paramagnetic resonance studies of radical pairs [M(CO)5-]2 (M = Cr, Mo, W) trapped in single crystals of PPh4+HM(CO)5-. Faraday Trans.J.Chem.Soc. 87:3121, 1991.
  112. D. D. Klug, J.S. Tse, and E. Whalley. The longitudinal optic - transverse optic mode splitting in ice Ih. J.Chem.Phys. 95:7071, 1991.
  113. J.S. Tse and D. D. Klug. The structure and dynamics of silica polymorphs using a two-body effective potential model. J.Chem.Phys. 95:9176, 1991.
  114. J.S. Tse, D. D. Klug, D. A. Wilkinson, and Y. P. Handa. Phase transitions in solid C60. Chem.Phys.Lett. 183:387, 1991.
  115. J.S. Tse and D. D. Klug. Mechanical instability of ?-quartz: a molecular dynamics study. Phys.Rev.Lett. 67:3559, 1991.
  116. J.S. Tse and Z. F. Liu. Characterization of Rydbery transitions in the L2,3 absorption spectra of SF6 and PF5. Phys.Rev. A44:7838, 1991.
  117. Y. P. Handa, C. I. Ratcliffe, J.S. Tse, and J. A. Ripmeester. Structural transitions in mixed hydrates of structure I and structure II hydrates formers. J.Phys.Chem. 94:4363, 1990.
  118. Z. F. Liu, J. N. Cutler, G. M. Bancroft, K. H. Tan, R. G. Cavell, and J.S. Tse. High resolution gas phase photoabsorption spectra and multiple scattering X? study of PX3 (X=H,CH3,CF3) compounds at the P L2,3 edge. Chem.Phys.Lett. 172:421, 1990.
  119. J.S. Tse. Stability and potential energy surface of the three low lying states of Al3. J.Chem.Phys. 92:2488, 1990.
  120. J.S. Tse. Thermal expansion of structure--H clathrate hydrates. J.Incl.Phenom. 8:25, 1990.
  121. J.S. Tse, K. H. Tan, and J. M. Chen. Oxygen K-edge XANES of crystalline and amorphous ice. Chem.Phys.Lett. 174:603, 1990.
  122. J.S. Tse. A bridge structure for the Ag...SiO adduct. J.Chem.Soc.Chem.Commun.:1179, 1990.
  123. J.S. Tse. A MP2 and MCSCF/CI study on the stability of Al-acetylene adducts. J.Am.Chem.Soc. 112:5060, 1990.
  124. J.S. Tse and M. L. Klein. Pressure induced amorphization of ice Ih. J.Chem.Phys. 92:3992, 1990.
  125. D. S. Yang, G. M. Bancroft, R. J. Puddephatt, and J.S. Tse. The electronic structure of square-planar cis-bis (trifluoromethyl) platinium(II) complexex from UV photoelectron spectra and SCF-MS-Xa calculations. Inorg.Chem. 29:2496, 1990.
  126. D. S. Yang, G. M. Bancroft, L. Dignard-Bailey, R. J. Puddephatt, and J.S. Tse. The electronic structure of cis -dimethylplatinium(II) complexes from UV photoelectron spectra and SCF-MS-X? calculations. Inorg.Chem. 29:2487, 1990.
  127. B. W. Yates, G. A. Wald, J. W. Taylor, J.S. Tse, and F. A. Grimm. Angle-resolved photoelectron study of the group VI B metal hexacarbonyls M(CO)6 (M=Cr,Mo,W) from 9 to 30 eV photon energy. Chem.Phys. 147:431, 1990.
  128. B. M. Addison-Jones, K. H. Tan, B. W. Yates, J. N. Cutler, G. M. Bancroft, and J.S. Tse. A comparison of valence level photoelectron cross sections for SF6, SeF6 and F6 from 21 eV to 100 eV photon energy. J.Electron.Spectrosc.Relat.Ph. 48:155, 1989.
  129. M. Badaye, R. P. Gupta, and J.S. Tse. A pulsed plasma source for soft X-rays spectroscopy. Physica B158:291, 1989.
  130. J. D. Bozek, J. N. Cutler, G. M. Bancroft, and J.S. Tse. Variable energy photoelectron study of the valence levels of CF 3Cl and CF3Br. Chem.Phys. 132:257, 1989.
  131. D. D. Klug, Y. P. Handa, J.S. Tse, and E. Whalley. Transformation of ice VIII to amorphous ice by melting at low temperatures. J.Chem.Phys. 90:2390, 1989.
  132. T. K. Sham, B. X. Yang, J. Kirz, and J.S. Tse. Near edge X-ray absorption fine structure of oxygen and carbon containing molecules in the gas phase. Phys.Rev. A40:652, 1989.
  133. J.S. Tse, Z. F. Liu, J. D. Bozek, and G. M. Bancroft. MSX? study of the silicon and chlorine core levels photoelectron spectra of SiCl4. Phys.Rev.A 39:1791, 1989.
  134. J.S. Tse. The d and f resonances in the core level absorption spectra of TeF6. Chem.Phys.Lett. 163:392, 1989.
  135. J.S. Tse and H. Morris. Ab initio study of the stability of Al--C2H4 adducts. J.Chem.Soc.Chem.Commun. 78, 1989.
  136. D. S. Yang, G. M. Bancroft, R. J. Puddephatt, J. D. Bozek, and J.S. Tse. Assignment of the valence molecular orbital of cis-[PtR2L2] complexes: UV photoelectron spectra and SCF--MS--X? calculations. Inorg.Chem. 28:1, 1989.
  137. F. L. Lee, E. J. Gabe, J.S. Tse, and J. A. Ripmeester. Crystal structure, CP/MAS 129Xe and 13C NMR of local ordering in Dianins compound clathrates. J.Am.Chem.Soc. 110:6014, 1988.
  138. B. Mile, J. A. Howard, and J.S. Tse. EPR studies of the addition of aluminium and gallium atoms to allene : a rule for regioselectivity. Organometallics 7:1278, 1988.
  139. J. A. Ripmeester, C. I. Ratcliffe, and J.S. Tse. The NMR of 129Xe trapped in clathrates and some other solids. J.Chem.Soc.Faraday Trans.I 84:3731, 1988.
  140. J. A. Ripmeester, M. A. Desando, Y. P. Handa, and J.S. Tse. Thermally induced phase transitions in the clathrasil dodecasil-3C (Zeolite ZSM-39). J.Chem.Soc.Chem.Commun. 608, 1988.
  141. J.S. Tse and M. L. Klein. A molecular dynamics study of the effect of pressure on the properties of water and ice. J.Phys.Chem. 92:315, 1988.
  142. J.S. Tse and M. A. White. The origin of the glassy crystalline behaviour in the thermal properties of clathrate hydrates : a thermal conductivity study of tetrahydrofuran hydrate. J.Phys.Chem. 92:5006, 1988.
  143. J.S. Tse. Electronic structure of the dimer and trimer of aluminium. Theo.Chem. 165:21, 1988.
  144. J.S. Tse. Resonant enhancement in the valence orbital photoionization cross sections of XeF2. J.Chem.Phys. 89:920, 1988.
  145. G. M. Bancroft, S. Aksela, H. Aksela, K. G�rtler, K. H. Tan, B. W. Yates, and J.S. Tse. Photoelectron study of the valence level cross sections of XeF2 above the Xe 4d threshold: many body effect. J.Phys.B B20:3057, 1987.
  146. J. E. Bice, K. H. Tan, G. M. Bancroft, and J.S. Tse. A variable energy photoelectron study of the valence levels of Si(CH3)4 and Sn(CH3)4 and the Sn 4d levels of Sn(CH3)4. Inorg.Chem. 26:4106, 1987.
  147. J. E. Bice, K. H. Tan, G. M. Bancroft, B. W. Yates, and J.S. Tse. A variable energy photoelectron study of the valence and Hg 5d levels of Hg(CH3)2. J.Chem.Phys. 87:821, 1987.
  148. J. D. Bozek, K. H. Tan, G. M. Bancroft, and J.S. Tse. Gas phase photoabsorption spectra of SiCl4 and Si(CH3)4 at the silicon K edges : characterization and assignment of resonances. Chem.Phys.Lett. 138:33, 1987.
  149. D. W. Davidson, J. A. Ripmeester, and J.S. Tse. Some structural studies on clathrate hydrates. J.de Phys.Colloque C1 Supplement 48:537, 1987.
  150. D. W. Davidson, M. A. Desando, S. R. Gough, Y. P. Handa, C. I. Ratcliffe, J. A. Ripmeester, and J.S. Tse. Some physical and thermophysical properties of clathrate hydrates. J.Incl.Phenom. 5:219, 1987.
  151. D. W. Davidson, S. R. Gough, Y. P. Handa, C. I. Ratcliffe, J. A. Ripmeester, and J.S. Tse. some structural studies of clathrate hydrates. J.de Phys.Colloque 48:C1-537, 1987.
  152. D. W. Davidson, M. A. Desando, S. R. Gough, Y. P. Handa, C. I. Ratcliffe, J. A. Ripmeester, and J.S. Tse. A clathrate hydrate of carbon monoxide. Nature 328:418, 1987.
  153. J. A. Howard, B. Mile, J.S. Tse, and H. Morris. The EPR spectrum of Al(C2H4) in hydrocarbon matrices. J.Chem.Soc.Faraday Trans.I 83:3701, 1987.
  154. M. Marchi, J.S. Tse, and M. L. Klein. Infrared and raman spectra of hexagonal ice in the lattice mode region. J.Chem.Soc.Faraday Trans.II 83:1867, 1987.
  155. J. R. Morton, K. F. Preston, A. Sayari, and J.S. Tse. Reactions of a paramagnetic silver cluster with NH3 and C2H4. J.Phys.Chem. 91:2117, 1987.
  156. J. A. Ripmeester, J.S. Tse, C. I. Ratcliffe, and B. M. Powell. A new clathrate hydrate structure. Nature 325:135, 1987.
  157. J.S. Tse. Thermal expansion of the clathrate hydrates of ethylene oxide and tetrahydrofuran. J.de Phys. C1:543, 1987.
  158. J.S. Tse, R. E. McKinnon, and M. Marchi. Thermal expansion of the structure I clathrate of ethylene oxide. J.Phys.Chem. 91:4108, 1987.
  159. J.S. Tse and M. L. Klein. Molecular fynamics dtudies on the pressure induced order ? smorphous transitions in ice Ih. Phys.Rev.Lett. 58:1682, 1987.
  160. J.S. Tse and M. L. Klein. Molecular dynamics calculation of the infrared and raman spectra of Ice IX in the translational mode region. Chem.Phys.Lett. 142:175, 1987.
  161. J.S. Tse and M. L. Klein. Dynamical properties of the structure II hydrate of krypton. J.Phys.Chem. 91:5789, 1987.
  162. G. M. Bancroft, S. Aksela, H. Aksela, K. H. Tan, B. W. Yates, L. L. Coatsworth, and J.S. Tse. Shape resonance above the Si 4p threshold in SiF4. J.Chem.Phys. 84:5, 1986.
  163. G. M. Bancroft and J.S. Tse. Ligand field splittings on core levels of main group compounds and metal surfaces from photoelectron spectroscopy. Comment Inorg.Chem. 5:89, 1986.
  164. D. W. Davidson, S. K. Garg, Y. P. Handa, C. I. Ratcliffe, S. R. Gough, J. A. Ripmeester, J.S. Tse, and W. F. Lawson. Laboratory analysis of a naturally occuring gas hydrate from sediment of the Gulf of Mexico. Geochim.Cosmochim.Acta 50:619, 1986.
  165. D. W. Davidson, Y. P. Handa, C. I. Ratcliffe, J. A. Ripmeester, J.S. Tse, J. R. Dahn, F. L. Lee, and L. D. Calvert. Crystallographic studies of clathrate hydrates. Part I. Mol.Cryst.Liq.Cryst. 141:141, 1986.
  166. Y. P. Handa and J.S. Tse. Thermodynamical properties of empty lattices of structure I and structure II clathrate hydrates. J.Phys.Chem. 90:5917, 1986.
  167. M. Marchi, J.S. Tse, and M. L. Klein. Lattice dynamics and infrared absorption of ice Ih. J.Chem.Phys. 85:2414, 1986.
  168. J.S. Tse and J. D. Goddard. The electronic structure of trifluoronitrosomethane. Theo.Chem. 139:165, 1986.
  169. J.S. Tse, Y. P. Handa, C. I. Ratcliffe, and B. M. Powell. Structure of oxygen clathrate hydrate by powder neutron diffraction. J.Incl.Phenom. 4:235, 1986.
  170. J.S. Tse. Electronic structures of the mono- and tri-carbonyl of Cu and Ag. Ber.Bunsenges.phys.Chem. 90:906, 1986.
  171. J.S. Tse, M. J. Collins, F. L. Lee, and E. J. Gabe. Crystal, molecular and electronic structure of methyltin triiodide. J.Org.Chem. 310:169, 1986.
  172. J.S. Tse, F. L. Lee, and E. J. Gabe. Room temperature and low temperature crystal and molecular structure of triphenyltin chloride. Acta Crystallogr.C 42:1875, 1986.
  173. B. W. Yates, G. M. Bancroft, K. H. Tan, and J.S. Tse. A variable energy photoelectron study of the valence levels and I 4d core levels of CF3I. J.Chem.Phys. 85:3840, 1986.
  174. G. I. Birnbaum, D. D. Klug, J. A. Ripmeester, and J.S. Tse. The crystal structure and infrared spectrum of an inclusion compound of cyclotriveratrylene and water. Can.J.Chem. 63:3258, 1985.
  175. J. B. Chenier, J. A. Howard, J.S. Tse, and B. Mile. An ESR study of the reaction of aluminium atoms with buta-1,3-diene: cheleotropic cycloaddition and substituted allyl formation. J.Am.Chem.Soc. 107:7290, 1985.
  176. J. A. Howard, R. Sutcliffe, J.S. Tse, H. Dahmane, and B. Mile. Electron spin resonance spectra of aluminium trimer in hydrocarbon matrices: a quartet 4A2 state. J.Phys.Chem. 89:3595, 1985.
  177. C. I. Ratcliffe, J. A. Ripmeester, and J.S. Tse. NMR chemical shifts of dilute 1H in inorganic solids. Chem.Phys.Lett. 120:427, 1985.
  178. J.S. Tse, E. Pellach, and G. M. Bancroft. Experimental and theoretical shakeup studies VI. The fluoromethanes. Can.J.Chem. 63:457, 1985.
  179. B. W. Yates, K. H. Tan, G. M. Bancroft, L. L. Coatsworth, and J.S. Tse. Photoelectron study of the valence levels of CF4 and SiF4 from 20eV to 100eV. J.Chem.Phys. 83:4906, 1985.
  180. D. W. Davidson, S. K. Garg, S. R. Gough, Y. P. Handa, C. I. Ratcliffe, J.S. Tse, and J. A. Ripmeester. Some structural and thermodynamic studies of clathrate hydrates. J.Incl.Phenom. 2:231, 1984.
  181. D. W. Davidson, S. K. Garg, C. I. Ratcliffe, J.S. Tse, and S. R. Gough. Characterization of a clathrate hydrate of nitrogen trifluoride. Can.J.Chem. 62:1229, 1984.
  182. D. W. Davidson, Y. P. Handa, C. I. Ratcliffe, J.S. Tse, and B. M. Powell. The ability of small molecules to form clathrate hydrates of structure II. Nature 311:142, 1984.
  183. J. A. Howard, R. Sutcliffe, J.S. Tse, and B. Mile. Cryochemical Studies 11. ESR studies of the reaction of Group 1B metal atoms with some mono and disubstituted acetylenes in a rotating cryostat. Organometallics 3:859, 1984.
  184. R. W. Impey, M. L. Klein, and J.S. Tse. Effective potentials and the structure of ices VIII and IX. J.Chem.Phys. 81:6406, 1984.
  185. S. Larsson, J.S. Tse, J. L. Esquivel, and A. T. Kai. Electronic structure and ESCA shakeup of the UF6 molecule. Chem.Phys. 89:43, 1984.
  186. J.S. Tse, E. Pellach, and G. M. Bancroft. The He I and He II photoelectron spectra of VOF3 and VOCl3. Inorg.Chim.Acta 83:93, 1984.
  187. J.S. Tse, M. L. Klein, and I. R. McDonald. Computer simulation studies of the structure I clathrate hydrates of methane, tetrafluoromethane, cyclopropane and ethylene oxide. J.Chem.Phys. 81:6146, 1984.
  188. J.S. Tse, M. L. Klein, and I. R. McDonald. Lattice vibrations of ices Ih, VIII and IX. J.Chem.Phys. 81:6124, 1984.
  189. G. M. Bancroft, D. J. Bristow, J.S. Tse, and G. Schrobilgen. Theoretical and experimental shake-up studies of KrF2. Inorg.Chem. 22:2673, 1983.
  190. D. J. Bristow, G. M. Bancroft, and J.S. Tse. High resolution (He I & II ) photoelectron spectra of the zinc and cadmium dihalides valence band. Chem.Phys. 75:263, 1983.
  191. D. J. Bristow, J.S. Tse, and G. M. Bancroft. High resolution (He I & II) photoelectron spectra of the Zn 3d and Cd 4d orbitals in the zinc and cadmium dihalides. Chem.Phys. 75:277, 1983.
  192. J. A. Howard, R. Sutcliffe, J.S. Tse, and B. Mile. ESR spectrum of paramagnetic copper (Cu5). A trigonal bipyramidal copper cluster. Chem.Phys.Lett. 94:561, 1983.
  193. C. I. Ratcliffe, J. A. Ripmeester, and J.S. Tse. 15N NMR chemical shifts in solid NH4+ salts. Chem.Phys.Lett. 99:177, 1983.
  194. J.S. Tse, M. L. Klein, and I. R. McDonald. Molecular dynamics of ice Ic and the structure I clathrate hydrate of methane. J.Phys.Chem. 87:4198, 1983.
  195. J.S. Tse, M. L. Klein, and I. R. McDonald. Dynamical properties of structure I clathrate hydrate of xenon. J.Chem.Phys. 78:2096, 1983.
  196. J.S. Tse and J. A. Ripmeester. Experimental and theoretical studies on the charge-transfer transiton in SO2-?-quinol and related complexes. J.Phys.Chem. 87:1708, 1983.
  197. J.S. Tse and M. L. Klein. Are hydrogen atoms solvated by water molecules? J.Phys.Chem. 87:5055, 1983.
  198. L. P. Aldridge, J.S. Tse, and G. M. Bancroft. Extended H�yckel calculation of Fe2+ electronic energies in silicates -- amphipole electronic spectra revisited. Am.Mineral. 67:335, 1982.
  199. G. M. Bancroft, E. Pellach, and J.S. Tse. High resolution (He I & He II) photoelectron spectra of TiCl4, SnCl4 and (CH3)4Sn. Inorg.Chem. 21:2950, 1982.
  200. G. M. Bancroft, T. Chan, R. J. Puddaphatt, and J.S. Tse. The role of the Au 5d orbitals in bonding: The photoelectron spectra of [AuMe(PMe)3]. Inorg.Chem. 21:2946, 1982.
  201. D. J. Bristow, J.S. Tse, and G. M. Bancroft. Theoretical and experimental shakeup studies: Part V, shakeup in rare gases. Phys.Rev. A25:1, 1982.
  202. S. K. Garg and J.S. Tse. Ab initio quantum mechanical calculation of 13C, 15N and 19F chemical shifts in CF3X (X=H,F,CN,Cl,NO). Chem.Phys.Lett. 92:150, 1982.
  203. J. A. Ripmeester, J.S. Tse, and D. W. Davidson. 13C NMR characterization of acetonitrile hydroquinone clathrate. Chem.Phys.Lett. 86:428, 1982.
  204. J.S. Tse and D. W. Davidson. Intermolecular potential for gas hydrates. Proc.of 4th Cdn.Permafrost Conference :329, 1982.
  205. J.S. Tse. Theoretical studies of magnetic shielding in HCN and (HCN)2. Chem.Phys.Lett. 92:144, 1982.
  206. J.S. Tse, D. K. Creber, and G. M. Bancroft. Theoretical and experimental shakeup studies: Part IV, main group Me2M (M=Zn,Cd,Hg) compounds. J.Chem.Phys. 74:2097, 1981.
  207. J.S. Tse and G. Loubriel. Theoretical calculation of shakeup intensities using X?-SW wave functions. J.Chem.Phys. 74:5190, 1981.
  208. J.S. Tse. A SCF-X?- SW study of the shakeup in TiCl4. Chem.Phys.Lett. 77:373, 1981.
  209. D. K. Creber, J.S. Tse, and G. M. Bancroft. Experimental and theoretical shakeup studies: Part III. The 1s shakeup in CH 4, NH3 and H2O. J.Chem.Phys. 72:4291, 1980.
  210. R. P. Gupta, J.S. Tse, and G. M. Bancroft. Core level ligand field splittings in the photoelectron spectra. Phil.Trans.Roy.Soc. 293A:535, 1980.
  211. J.S. Tse and G. M. Bancroft. Broadening of the Ba 5p}3/2 Level in the Photoelectron Spectra of the Barium Halides. Chem.Phys.Lett. 69:479, 1980.
  212. J.S. Tse. Calculation of single orbital relaxation accompanying core ionization in the isoelectronic ten electron hydrides by the XaSW method. J.Chem.Phys. 73:3015, 1980.
  213. J.S. Tse. Theoretical calculation of multiplet structures in shakeup spectra by the X? method. J.Chem.Phys. 73:5734, 1980.
  214. J.S. Tse, T. K. Sham, and G. M. Bancroft. Stereochemistry of six coordinated organotin(IV) compounds with bidentate ligands. Can.J.Chem. 55:2223, 1979.
  215. J.S. Tse, D. J. Bristow, G. M. Bancroft, and G. Schrobilgen. Theoretical and experimental shakeup studies on the Xe Core Level ESCA of XeF2. Inorg.Chem. 18:1766, 1979.
  216. R. P. Gupta, J.S. Tse, and G. M. Bancroft. Role of the Sternheimer effect in the ligand field splittings of nuclear and electronic levels. J.Chem.Phys. 68:4192, 1978.
  217. T. C. W. Mak and J.S. Tse. A computer program for generating atom positions. Quantum Chemistry Program Exchange Catalogue No. 345, 1978.
  218. G. M. Bancroft, D. K. Creber, and J.S. Tse. High resolution core level photoelectron spectroscopy using He II radiation. Electric field gradient splittings in group IIB and III compounds. Chem.Phys.Lett. 50:288, 1977.
  219. G. M. Bancroft, L. L. Coatsworth, D. K. Creber, and J.S. Tse. High resolution gas phase photoelectron spectra of core d level using He II radiation. Phys.Scr. 16:217, 1977.
  220. T. L. Chan, K. W. Ho, C. K. Chan, J.S. Tse, and T. C. W. Mak. Synthesis and x-ray structure of 2,11 dithia-6,15-dimethyl (3.3) metacyclophane. J.Cryst.Mol.Struct. 7:199, 1977.
  221. T. K. Sham, J.S. Tse, and G. M. Bancroft. Preparation and M�ssbauer spectra of organotin(IV) compounds containing the CH3(C6H5)Sn(IV) moiety. Can.J.Chem. 55:3487, 1977.
  222. T. C. W. Mak, J.S. Tse, C. S. Tse, K. S. Lee, and Y. K. Chong. Crystal structure of a clathrate inclusion compound of hydroquinone and hydrogen sulphide. J.Chem.Soc.Perkin Trans. II:1169, 1976.
  223. J.S. Tse and T. C. W. Mak. Refinement of the crystal structure of polyethylene terephathalate. J.Cryst.Mol.Struct. 5:75, 1975.

Research

CLS computational physics energy materials High performance computing neutron radiation superconductivity Sycnhrotron and Neutron

RESEARCH SUMMARY

My research focuses on the rationalization of the fundamental principles governing the structure, stability and thermodynamics of materials and the prediction of material behaviour. The objective is to provide the guiding principles for the rational design of novel functional materials. To achieve this goal, we have developed new theoretical models and implement new computational techniques. In many instances, we planned and performed synchrotron x-ray and neutron experiments to complement the theoretical studies. A few highlights of categorize my accomplishments in the last 10 years is listed as follows:

  • assembled a strong team in material modelling employing high performance computing which is unique in Canada; contributed significantly to the understanding of novel phenomena under high pressure. Particularly on the electronic and structural stability and the transformations mechanisms in polymorphic solid phases.
  • established a principle for the rationalization of chemical bonds of metals at high pressure experimental and theoretical characterization of large complex systems such as the bonding and the optical properties in the technologically important luminescent silicon and semiconductor clusters encapsulated in zeolites,
  • the application of electron band theory to investigate the principles of alloying and the prediction of the physical properties of metallic alloys such as the discharge voltage profile of Li batteries,
  • theoretical and experimental characterization of the phonon scattering mechanism leading an explanation for the anomalous glass-like thermal conductivity in crystalline clathrates and established the principles for rational design of high efficiency thermoelectric materials,

We have established ourselves to be one of the major computational material science groups in Canada. This recognition is reflected by many invitations to major international conferences, working visits by established researchers and their students such as from

RESEARCH CONTRIBUTIONS

My early scientific work was on the development of theoretical models for the elucidation of many electron phenomena accompanying the photoionization processes. Some notable achievements are the formulation of a theory for the “ligand field splittings” in main group compounds (Phil. Trans. Roy. Soc., 1980; Comment Inorg. Chem., 1986); the rationalization of the basic principles of valence level photoionization (a series of papers from 1980-1990; e.g. Inorg. Chem., 1979 and J. Chem. Phys., 1988). These studies have helped to open a new field in using tunable synchrotron radiation photoelectron spectroscopy in the characterization of the bonding in organometallic compounds (see a series of paper co-authored with G.M. Bancroft and R.J. Puddaphatt)

I have been involved in the research of gas hydrates and inclusion compounds since my undergraduate days in the early 1970s. One of my first publications was the x-ray structure determination of H2S enclathrated b-quinol (J. Chem. Soc., 1976). Upon obtaining the Ph.D degree in 1980, I started my research at in Dr. Davidson’s gas hydrate group at NRC. Several important contributions were made in early 1980s. The most significant contribution was the discovery of gas hydrates with small guest atoms prefers the type II structure (Nature 1984). This observation changed fundamentally the conception towards the structures of gas hydrates. We have prepared and identified the structure of CO hydrate (Nature, 1987a) and the discovery of a new hexagonal hydrate structure (Nature, 1987b). I am also responsible for the characterization of the glassy-like thermal conductivity of gas hydrates (J. Phys. Chem., 1988) in spite of the crystalline structure of the gas hydrates. To rationalize this anomalous thermal property, I was first in applying molecular dynamics (MD) calculations to the study of the structure, stability and physical properties of gas hydrates (J. Phys. Chem., 1983, J. Chem. Phys., 1983 and 1984). A model based on the resonant scattering of the lattice acoustic phonons by the localized guest vibrations was proposed as the mechanism for the amorphous-like thermal conductivity (J. Incl. Phenom. 1994). This is followed by a thorough theoretical investigation of the guest-host coupling using MD and lattice dynamics methods (J. Chem. Phys., 1997, Europhys. Lett. 2001). The proposal was fully substantiated through the study of the phonon spectra of selected hydrates ( J. Phys. Chem., 1997 and series of papers co-authored with W. Press) obtained from neutron incoherent-inelastic scattering experiments and more recently from x-ray inelastic scattering (Phys. Rev. B, 2003). The study on gas hydrate has been expanded into the high pressure regime as a model for probing hydrophobic interactions between water and small organic molecules. The first result has been very encouraging where we have determined several new structures of gas hydrate stable under substantial pressure (Nature, 2001 and Phys. Rev. Lett., 2001). Recently, we show that hydrogen ice clathrate at low temperature and moderate pressure satisfies the 6.5% weigh ratio and maybe used a storage medium (PNAS, 2003).

Research in the unusual thermal conductivity in ice clathrates has led to a new and practical project on the search for advanced thermoelectric materials The “resonant scatterings” model proposed by us forms the basis of a new paradigm - phonon glass electron crystal (PGEC), for the design of high efficiency thermoelectric materials (Phys. Rev. Lett., 2000). Based of this principle, our recent work focuses on metal-doped semi-conductor clathrates (Chem. Eur. J, 2002; Phys. Rev. Lett., 2002) and p-doped low bandgap polymers.

Complementing with the gas hydrate research, I collaborated with Dr. D. Klug in the study of the structure and dynamics of ices. I performed the first MD calculations of the phonon spectra of ice Ih, ice VIII and ice XI (J. Chem. Phys. 1984). We have resolved the controversy on the origin of the high frequency vibrations in the lattice translation region of ice Ih (J. Chem. Phys., 1986 and J. Chem. Phys., 1991). More importantly, I proposed a mechanism based on the mechanical stability of crystal to explain the pressure-induced amorphization of ice Ih at low temperature (Phys. Rev. Lett., 1987 and J. Chem. Phys. 1992). This theoretical model was extended to the rationalization of similar amorphization phenomena in a-quartz (Phys. Rev. Lett., 1991) and a-berlinite (Science, 1992). This theory is confirmed by an experiment (Nature, 1994) and more recently, from a complete theoretical characterization of the pressure-amorphization phenomenon in ice Ih (Nature, 1999). During the course of the gas hydrate and ice research, I have familiarized myself with a variety of experimental and theoretical techniques including diffraction using synchrotron x-ray and neutron, the measurement of vibrational density of states using neutron incoherent-inelastic scattering and theoretical molecular dynamics and lattice dynamics methods. More recently, we focus our attention in resolving the controversy in the proposal of two-liquid structure model for water. Our investigation leads to a deeper understanding of the structure and thermodynamics of pressure induced amorphiztion transformations (Phys. Rev. Lett., 2001)

Apart from research relating to gas hydrates and ices, a new research direction employing ab initio molecular dynamics techniques in the study of the structure and dynamics of molecular clusters, surfaces and condensed matter was initiated in 1993. Subsequently we have installed and implemented other new computational techniques to perform large-scale electronic structure calculations on metallic alloys, nano-metallic and semiconductor clusters encapsulated in framework compounds. In less than three years, with no prior experience in electronic band structure theory, we have established ourselves in the applications of quantum molecular dynamics methods in the study of structural phase transitions. Most notably scientific contributions in this period are:

  • the understanding of the phase transitions and possible structures for high pressure solid hydrogen (Nature, (1995))
  • the theoretical characterization of the structure and dynamics of carbo-cation in the gas phase (Phys. Rev. Lett., (1995); Science, (1995); J. Phys. Chem (1998))
  • proposed a theoretical model based on the crystal mechanical stability to rationalize the pressure-driven amorphization in quartz (Phys. Rev. Lett, (1991) and the related reversible amorphization transformations in aluminium phosphate (Science, (1992)).
  • conceived and performed an experimental study to verify this theoretical model (Nature (1994))
  • Elucidated the mechanism for pressure-induced amorphization in ice Ih proposed earlier (Phys. Rev. Lett. (1987), J. Chem. Phys. (1992)) through a combined theoretical lattice dynamics and experimental neutron scattering studies (Nature, (1999)).
  • applied First Principles calculations to characterize the thermodynamics of iso-structural transformation in ice VIII at low pressure (Phys. Rev. Lett., (1998)).
  • developed a theoretical model to rationalize the structure-property relationship of binary alloys (Phys. Rev. Lett., (1999)).
  • Theoretical characterization of phase transition anomaly of simple metals under pressure e.g Zn (Phys. Rev. Lett., 2000), Li (Nature, 200 and Cs (Natl. Acad. Sci., 2001, submitted)

We have developed computational techniques for the prediction of the properties of complex systems from their electronic band structures. To characterize the guest-host interactions, we have studied the electronic band structures and the optical spectra of photoluminescence semi-conducting Si and Cd-chalcognides clusters encapsulated in the zeolites. These calculations have led to a fundamental understanding on the interactions between the framework and the cluster and identified the role of the cluster in modifying the electronic property of the combined system. This information is essential for the future design of tunable optical devices.

  • The multistage voltage discharge profile of a complex Li/Sn battery system has been accurately predicted from ab initio calculations (Phys. Rev. B (1998)). The implication of this work is the possibility on the evaluation of potential useful battery materials using theoretical calculations.
  • Developed and implemented computer codes for the calculation of the thermolectric power and Hall coefficients (Phys, Rev. B submitted) and First Principle molecular dynamics using the FLAPW method (Mol. Simul. 2000).

Since 1995, I led an experimental research program focussed on the synthesis and characterization of nanoclusters and advanced materials with novel optical properties for the purpose of band-gap engineering.

  • the discovery of a crystalline “graphitic” layered polysilane (Phys. Rev.B (1993), J. Appl. Phys. (1994), J. Mat. Chem (1998)) which exhibit quantum confinement effects analogous to porous silicon.
  • the synthesis of new inclusion compounds of pure silicon and boron or phosphorous doped nanoclusters with strong optical photoluminescence (Chem. Comm., 1997)
  • the successful determination of the average size of the encapsulated cluster in HY zeolite using an innovative application of synchrotron radiation photoabsorption and x-ray photoelectron spectroscopies and the 2H spin counting technique (Appl. Phys. Lett., (1997) and (1999); J. Amer. Chem. Soc. (1998)).

More recently, we observed resonant vibrational modes of Xe enclathrated in ice hydrate from a neutron incoherent inelastic scattering experiment. Green’s function method was employed to compute the effects of the coupling modes to the lifetime of the acoustic phonons (Europhys. Lett., 2001). A related work has led to the understand of the origin of boson peak in amorphous solids (Phys. Rev. Lett., 2000) The results supported that the resonant scattering mechanism proposed in an earlier study (J. Phys. Chem. (1988)) is indeed responsible for the amorphous-like thermal conductivity behaviour of crystalline gas hydrates. The scattering of thermal phonons by localized excitation of enclathrated molecules or atoms is a general phenomenon. This is confirmed by our recent measurement on the thermal conductivity of a Na doped Si clathrate. This result has a significant consequence in the search for high efficiency thermoelectric materials (Phys. Rev. Lett., 2000).

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