Journal Papers: 35

Refereed Conference Papers: 14

Papers under review and in preparation 6

2007

Journal Papers

1. Karki BB and Khnaduja G, A computational study of ionic vacancies and diffusion in MgSiO₃ perovskite and postperovskite phases. Earth Planetary Science Letters, 2007, 260: 201-211

2. da Silva CRS, da Silveira PRC, Karki BB, Wentzcovitch RM, Jensen PA, Bollig EF, Pierce M, Erlebacher G and Yuen DA, Virtual laboratory for planetary materials: System service architecture overview. Physics of Earth and Planetary Interiors, Special Issue, 2007, 163: 321-33

3. Karki BB, Bhattarai D and Stixrude L, First principles simulations of liquid silica: structural and dynamical behavior at high pressure. Physical Review B, 2007, 76: 104205

4. Khanduja G and Karki BB, Scalable adaptive isosurface extraction for multiple dataset visualization. Visual Computer (under revision)

5. Mookherjee M, Stixrude L and Karki BB, Hydrous silicate melt at high pressure. Science (submitted)

6. de Koker NP, Stixrude L and Karki BB, Thermodynamics, structure, dynamics, and melting of Mg₂SiO₄ liquid at high pressure, Geochimica et Cosmochimica Acta (submitted)

7. Balasubramanian M, Zabi S, Zangwill LM, Thompson H, Wolenski P, Iyengar SS and Karki BB, A framework for detecting glaucomatous progression in the optical nerve head of an eye using proper orthogonal decomposition, Transactions on Information Technology in Biomedicine (submitted)

8. Ni S, Stixrude L and Karki BB, High-pressure behavior of diopside liquid, Earth and Planetary Science Letters, (in preparation)

9. Bhattarai D and Karki BB, Atomistic Visualization: An integration of data analysis and rendering, Journal of Molecular Graphics and Modeling (in preparation)

Refereed Conference Proceedings

10. Bhattarai D and Karki BB, Atomistic visualization: on the-fly data extraction and rendering. Proc. of The 45^th ACM Southeast Conf. (ACMSE’07) 2007, pp 437-442.

11. Khanduja G and Karki BB, Using graphics hardware for multiple datasets visualization. Proc. of The 15^th Int’l. Conf. on Central Europe in Computer Graphics, Visualization and Computer Vision (WSCG’07), 2007, pp. 161-168

12. da Silva CRS, da Silveira PRC, Karki BB and Wentzcovitch RM, VLab: A Cyberinfrastructure for parameter sampling computations in materials science. 7^th IEEE Int’l Symposium on Cluster Computing and the Grid (CCGrid07), 2007, pp. 1-5

13. Karki BB and Kumar R, Computer simulations of grain boundary structures in minerals. Proc. of Int’l. Conf. on Computational and Experimental Engineering and Sciences (ICCES’07), 2007, pp. 885-891

2006

Journal Papers

14. Bhattarai D, Karki BB and Stixrude L, Space-time multiresolution atomistic visualization of MgO and MgSiO₃ liquid data. Visual Geosciences, 2006; DOI: 10.1007/s10069-006-0003-y, 1-11

15. Karki BB, Bhattarai D and Stixrude L, A first-principles computational framework for liquid mineral systems. CMC: Computers, Materials and Continua, 2006, 3: 107-118

16. Karki BB and Khanduja G, Computer simulation and visualization of vacancy defects in MgSiO₃ perovskite. Modeling and Simulation in Materials Science and Engineering, 2006, 14: 1041-1052

17. Karki BB, Bhattarai D and Stixrude L, First principles calculations of the structural, dynamical and electronic properties of liquid MgO. Physical Review B, 2006, 73: 174208.

18. Oard S and Karki BB, Mechanism of beta-purothionin antimicrobial peptide inhibition by metal ions: Molecular dynamics simulation study. Biophysical Chemistry, 2006, 212: 30-43.

19. Karki BB and Khanduja G, Vacancy defects in MgO at high pressure. American Mineralogist, 2006, 91: 511-516

Refereed Conference Proceedings

20. Khanduja G and Karki BB, Multiple datasets visualization with isosurface extraction. The 6^th IASTED Int’l Conf. on Visualization, Imaging and Image Processing (VIIP’06), ISSN: 1482-7921, 2006, 541, pp. 157-162

21. Ananthuni R, Karki BB, Bollig EF, da Silva CRS and Erlebacher G, A Web-based visualization and reposition scheme for scientific data. The 2006 Intl Conf. on Modeling Simulation and Visualization Methods (MSV'06), 2006, pp. 311-317

22. Kikuchi H, Karki BB and Saini S, Topology-aware parallel molecular dynamics simulation algorithm. The 2006 Int’l Conf. Parallel and Distributed Processing Techniques and Applications, (PDPTA’06), 2006, pp. 1083-1088

23. Bhattarai D and Karki BB, Visualization of atomistic simulation data for spatio-temporal information. The 14^th Int’l. Conf. on Central Europe in Computer Graphics, Visualization and Computer Vision (WSCG’06), ISBN 80-86943-03-8BB, 2006, pp. 17-24

24. Khanduja G and Karki BB, A systematic approach to multiple datasets visualization of scalar volume data. Int’l. Conf. on Computer Graphics Theory and Applications, (GRAPP’06), 2006, pp. 59-66

2005

Journal Papers

25. Stixrude L and Karki BB, Structure and freezing of MgSiO₃ liquid in Earth’s lower mantle. Science, 2005, 310: 297-299

Refereed Conference Proceedings

26. Karki BB, Kikuchi H and Saini S, Performance of parallel molecular dynamics algorithm with Ewald Coulomb. The 17^th IASTED Int’l Conf. Parallel and Distributed Computing and Systems, (PDCS’05), 2005, pp. 564-568

27. Khanduja G and Karki BB, Interactive visualization of multiple sets of volume data. Supercomputing 2005 Poster

28. Yerraguntla V, Karki BB, Kikuchi H and Saini S, A parallel molecular dynamics algorithm for polycrystalline minerals. The 2005 Int’l Conf. on Modeling, Simulation and Visualization Methods (MSV’05), 2005, 201 – 207

29. Khanduja G and Karki BB, Visualization of 3D scientific datasets based on interactive clipping. The 13^th Int’l. Conf. on Central Europe in Computer Graphics, Visualization and Computer Vision (WSCG’05), 2005; ISBN 80-903100-9-5, pp. 34 – 37

2004

Journal Papers

30. Karki BB and Chennamsetty R, A visualization system for mineral elasticity. Visual Geosciences, 2004; DOI: 10.1007/s10069-004-0020-7; 1-9

31. Wentzcovitch RM, Stixrude L, Karki BB and Kiefer B, Akimotoite to perovskite transition in MgSiO₃. Geophysical Research Letters, 2004; 31: L10611

32. Vemparala S, Karki BB, Kalia RK, Nakano A and Vashishta P, Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers. Journal of Chemical Physics, 2004; 121: 4323 – 4330

33. Wentzcovitch RM, Karki BB, Cococcioni M, and de Gironcoli S, Elasticity and wave velocities of MgSiO₃ perovskite: Insight into lower mantle. Physical Review Letters, 2004; 92: No. 018501

2003

Journal Papers

34. Karki BB and Wentzcovitch RM, Vibrational and quasiharmonic thermal properties of CaO under pressure. Physical Review B, 2003; 68: No. 224304

Refereed Conference Proceedings

35. Vemparala S, Karki BB, Kikuchi H, Kalia RK, Nakano A, Vashishta P, Ogata S, and Saini S, Large-scale molecular dynamics simulations of hybrid inorganic-organic systems on multi-teraflop Linux clusters and high-end parallel supercomputers. Supercomputing 2003 Poster

2002

Journal Papers

36. Karki BB and Wentzcovitch RM, First-principles lattice dynamics and thermoelasticity of MgSiO₃ ilmenite at high pressure. Journal of Geophysical Research, 2002; 107: 2267-2273

2001

Journal Papers

37. Karki BB, Wentzcovitch RM, de Gironcoli S and Baroni S, First principles thermoelasticity of MgSiO₃ perovskite: consequences for the inferred properties of the lower mantle. Geophysical Research Letters, 2001; 28: 2699-2703

38. Karki BB, Stixrude L and Wentzcovitch RM, Elastic properties of major materials of earth's mantle from first principles. Reviews in Geophysics, 2001; 39: 507-534

39. Duan W, Karki BB, Wentzcovitch RM, and Gu BL, Ab initio study of MgSiO₃ low-clino-enstatite at high pressure. American Mineralogist, 2001; 86: 762-766

40. Karato S and Karki BB, Origin of lateral heterogeneity in seismic wave velocities and density in Earth’s deep mantle. Journal of Geophysical Research, 2001; 106: 21771-21783

2000

Journal Papers

41. Karki BB, Wentzcovitch RM, de Gironcoli S and Baroni S, High pressure lattice dynamics and thermoelasticity of MgO. Physical Review B, 2000; 61: 8793-8800

42. Karki BB, Wentzcovitch RM, de Gironcoli S and Baroni S, Ab initio lattice dynamics of MgSiO₃ perovskite at high pressure. Physical Review B, 2000; 62: 14750-14756

43. Karki BB, Thermal pressure in MgO and MgSiO₃ perovskite at lower mantle conditions. American Mineralogist, 2000, 85: 1447-1451

44. Karki BB, Duan W, da Silva CRS and Wentzcovitch RM, Ab initio structure of MgSiO₃ ilmenite at high pressure. American Mineralogist, 2000; 85: 317-320

1999

Journal Papers

45. Karki BB and Stixrude L, Seismic velocities of major silicate and oxide phases of the lower mantle. Journal of Geophysical Research, 1999; 104: 13025-13033

46. Duan W, Karki BB and Wentzcovitch RM, High pressure elasticity of alumina studied by first principles. American Mineralogist, 1999; 84: 1961-1966

47. Karki BB, Wentzcovitch RM, de Gironcoli S and Baroni, S, First principles determination elastic anisotropy and wave velocities of MgO at lower mantle conditions. Science, 1999; 286: 1705-1708

48. da Silva CRS, Karki BB, Stixrude L. and Wentzcovitch RM, Ab initio study of the elastic behavior of MgSiO₃ ilmenite at high pressure. Geophysical Research Letters, 1999; 26: 943-946

1998

Journal Papers

49. Karki BB and Crain J, First-principles determination of elastic properties of CaSiO₃ perovskite at lower mantle pressures. Geophysical Research Letters, 1998; 25: 2741-2744

50. Wentzcovitch RM, Karki BB, Karato S and da Silva CRS, High pressure elastic anisotropy of MgSiO₃ perovskite and geophysical implications. Earth and Planetary Science Letters, 1998; 164: 371-378

51. Karki BB and Crain J, Structure and elasticity of CaO at high pressure. Journal of Geophysical Research, 1998; 103: 12405-12411

Refereed Conference Proceedings

52. Warren MC, Ackland GJ, Karki BB and Clark SJ, Phase transitions in silicate perovskites from first principles. Mineralogical Magazine, 1998; 62: 585-598

53. Karki BB, High-pressure elasticity of MgSiO₃ perovskite, MgO and SiO₂, in High Pressure Materials Research, edited by RM Wentzcovitch and P Yu, Materials Research Society, Warrendale, PA, 1998; 499: 219-224.

1997

Journal Papers

54. Karki BB, Stixrude L, and Crain J, Ab initio elasticity of three high-pressure polymorphs of silica. Geophysical Research Letters, 1997; 24: 3269-3272

55. Karki BB, Warren MC, Stixrude L, Ackland GJ and Crain J, Ab initio studies of high-pressure structural transformations in silica. Physical Review B, 1997; 55: 3465-3471

56. Karki BB, Stixrude L, Clark SJ, Warren MC, Hsueh HC, Ackland GJ and Crain J, Ab initio elasticity and lattice dynamics of AgGaSe₂. Journal of Physics C, 1997; 9: 2375-380

57. Karki BB, Ackland GJ and Crain J, Elastic instabilities in crystals from ab initio stress-strain relations. Journal of Physics C, 1997; 9: 8579-8589

58. Karki BB, Stixrude L, Clark SJ, Warren MC, Ackland GJ and Crain J, Structure and elasticity of MgO at high pressure. American Mineralogist, 1997; 82: 51-60

59. Karki BB, Stixrude L, Clark SJ, Warren MC, Ackland GJ and Crain J, Elastic properties of orthorhombic MgSiO₃ perovskite at lower mantle pressures. American Mineralogist, 1997; 82: 635-638.