Chris J. Pickard


40. Thibault Charpentier, Simona Ispas, Mickael Profeta, Francesco Mauri and Chris J. Pickard
First-Principles Calculation of 17O, 29Si, and 23Na NMR Spectra of Sodium Silicate Crystals and Glasses
Journal of Physical Chemistry B, (in press) 2004.

39. Chris J. Pickard and Francesco Mauri
Nonlocal pseudopotentials and magnetic fields
Physical Review Letters 91, 96401, 2003. cond-mat/0304115

38. V. Milman, B. Winkler and C. J. Pickard
Crystal structures of curium compounds: an ab initio study
Journal of Nuclear Materials, 322:165-179, 2003.

37. Ian Farnan, Etienne Balan, Chris J. Pickard, and Francesco Mauri
The effect of radiation damage on local structure in crystalline ZrSiO4: investigating the 29Si NMR response to pressure in zircon and reidite
American Mineralogist, 88:1663-1667, 2003.

36. Etienne Balan, Francesco Mauri, Chris J. Pickard, Ian Farnan and George Calas
The aperiodic states of zircon: an ab initio molecular dynamics study
American Mineralogist, 88:1769-1777, 2003.

35. Jonathan R. Yates, Chris J. Pickard, Mike C. Payne and Francesco Mauri
Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation
The Journal of Chemical Physics, 118:5746-5753, 2003.

34. Mickael Profeta, Francesco Mauri, and Chris J. Pickard
Accurate First Principles Prediction of 17O NMR Parameters in SiO2: Assignment of the Zeolite Ferrierite Spectrum
Journal of the American Chemical Society, 125:541-548, 2003.

33. Björn Winkler, Chris Pickard, Victor Milman
Applicability of a quantum mechanical 'virtual crystal approximation' to study Al/Si-disorder
Chemical Physics Letters, 362:266-270, 2002.

32. Chris J. Pickard and Francesco Mauri
First principles theory of the EPR g-tensor in solids: defects in quartz
Physical Review Letters 88, 086403, 2002. cond-mat/0110092

31. Chris J. Pickard, Victor Milman, and Björn Winkler
Is there  theoretical evidence for a metallic carbon polymorph with space group symmetry Fm3m at ambient conditions?
Diamond and Related Materials 10 (12) 2225-2227, 2001.

30. Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Chris J. Pickard and Mike C. Payne
Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids.
Computer Physics Communications 140 (3) 315-322, 2001.

29. Francesco Mauri, Nathalie Vast and Chris J. Pickard
Atomic structure of icosahedral B4C Boron Carbide from a first principles analysis of NMR spectra
Physical Review Letters 87, 085506, 2001.

28. Björn Winkler, Chris J. Pickard, M. D. Segall and Victor Milman
Density functional study of charge disordering in Cs2Au(I)Au(III)Cl6 under pressure
Physical Review B, 63:214103(4 pages),2001.

27. K. Suenaga, E. Sandré, C. Colliex, C.J. Pickard, H. Kataura, and S. Iijima.
Electron energy-loss spectroscopy of electron states in isolated carbon nanostructures.
Physical Review B, 63:165408 (4 pages), 2001.

26. D.N. Jayawardane, Chris J. Pickard, L.M. Brown, and M.C. Payne.
Cubic boron nitride: an experimental and theoretical ELNES study
Physical Review B, 64:115107(4 pages) 2001. cond-mat/0101290

25. Chris J. Pickard and Francesco Mauri.
All-electron magnetic response with  pseudopotentials: NMR chemical shifts.
Physical Review B, 63:245101(13 pages), 2001. cond-mat/0101257

24. V. Milman, E.V. Akhmatskaya, R.H. Nobes, B. Winkler, C.J. Pickard, and J.A. White.
Systematic ab initio study of the compressibility of silicate garnets.
Acta Crystallographica B, 57:163-177, 2001.

23. Björn Winkler, Marek Hytha, Chris Pickard, Victor Milman, Michele Warren, and Matthew Segall.
Theoretical investigation of bonding in diaspore.
European Journal of Mineralogy, 13:343-349, 2001.

22. Björn Winkler, Chris J. Pickard, Victor Milman, and Georg Thimm.
Systematic prediction of crystal structures.
Chemical Physics Letters, 337:36-42, 2001.

21. V. Milman, R.H. Nobes, E.V. Akhmatskaya, B. Winkler, J.A. White, and C.J. Pickard.
An ab initio study of structure and compressibility of garnets.
Proceedings Second International Alloy Conference, 2000.

20. Chris J. Pickard, Björn Winkler, Roger K. Chen, M.C. Payne, M.H. Lee, J.S. Lin, J.A. White, V. Milman, and David Vanderbilt.
Structural properties of lanthanide and actinide containing compounds within the planewave pseudopotential approach.
Physical Review Letters, 85(24):5122-5125, December 2000.

19. R.H. Nobes, E.V. Akhmatskaya, V. Milman, B. Winkler, and C.J. Pickard.
Structure and properties of aluminosilicate garnets and katoite: an ab initio study.
Computational Materials Science, 17:141-145, 2000.

18. V. Milman, B. Winkler, R.H. Nobes, E.V. Akhmatskaya, C.J. Pickard, and J.A. White.
Garnets: Structure, compressibility, dynamics and disorder.
Journal of Metals, 52:22-25, July 2000.

17. Éric Sandé, C.J. Pickard, and C. Colliex.
What are the possible structures of CNx compounds? The example of C3N.
Chemical Physics Letters, 325:53-60, July 2000.

16. C.J. Pickard and M.C. Payne.
Second order k.p perturbation theory with Vanderbilt pseudopotentials and plane-waves.
Physical Review B, 62(7):4383-4388, August 2000.

15. V. Milman, B. Winkler, J.A. White, C.J. Pickard, M.C. Payne, E.V. Akhmatskaya, and R.H. Nobes.
Electronic structure, properties and phase stability of inorganic crystals: The pseudopotential plane-wave approach.
International Journal of Quantum Chemistry, 77:895-910, 2000.

14. Björn Winkler, Michael Chall, Chris J. Pickard, Victor Milman, and Jim White.
Structure of Cu6PbO8.
Acta Crystallographica B, 56:22-26, 2000.

13. Björn Winkler, Michael Chall, Chris Pickard, and Victor Milman.
A computer simulation study of domain walls in NH4Cl.
Journal of Physics: Condensed Matter, 12(9):2093-2101, 2000.

12. R.H. Telling, C.J. Pickard, M.C. Payne, and J.E. Field.
The theoretical strength and cleavage of diamond.
Physical Review Letters, 84(22):5160-5163, May 2000.

11. R.H. Nobes, E.V. Akhmatskaya, V. Milman, J.A. White, B. Winkler, and C.J. Pickard.
An ab initio study of hydrogarnets.
American Mineralogist, 85(11-12):1706-1715, 2000.

10. B. Winkler, C.J. Pickard, V. Milman, W.E. Klee, and G.Thimm.
Prediction of a nanoporous sp2-carbon framework structure by combining graph theory with quantum mechanics.
Chemical Physics Letters, 312:536-541, 1999.

9. Jiao Lin, Ming-Hsien Lee, Zhi-Ping Liu, Chuangtian Chen, and Chris J. Pickard.
Mechanism for linear and nonlinear optical effects in beta-BaB2O4 crystals.
Physical Review B, 60(19):13380-13389, November 1999.

8. P. Rez, J. R. Alvarez, and C. Pickard.
Calculation of near edge structure.
Ultramicroscopy, 78(1-4):175-183, 1999.

7. C.J. Pickard and M.C. Payne.
Extrapolative approaches to Brillouin-zone integration.
Physical Review B, 59(7):4685-4693, 1999.

6. C. Griewatsch, B. Winkler, V. Milman, and C.J. Pickard.
Prediction of structural parameters and physical properties of CsHSO3 up to 60 GPa.
Physical Review B, 57(8):4321-4326, 1998.

5. C.J. Pickard and M.C. Payne.
Ab initio EELS: beyond the fingerprint.
In Institute of Physics Conference Series, number 153, pages 179-182, 1997.

4. P. Moreau, C. Pickard, and T. Duguet.
Anisotropy in EELS of TiS2.
In Institute of Physics Conference Series, number 153, pages 637-640, 1997.

3. M.D. Segall, R. Shah, C.J. Pickard, and M.C. Payne.
Population analysis of plane-wave electronic structure calculations of bulk materials.
Physical Review B, 54(23):16317-16320, 1996.

2. M.D. Segall, C.J. Pickard, R. Shah, and M.C. Payne.
Population analysis in plane wave electronic structure calculations.
Molecular Physics, 89(2):571-577, 1996.

1. C.J. Pickard, M.C. Payne, L.M. Brown, and M.N. Gibbs.
Ab initio EELS with a plane wave basis set.
In Institute of Physics Conference Series, number 147, pages 211-214, 1995.