Journal Papers: 46

Refereed Conference Papers and Posters: 17

2009

Journal Papers

1. Verma AK and Karki BB, Ab initio investigation of native and protonic point defects in Mg₂SiO₄ polymorphs under high pressure, Earth and Planetary Science Letters, 2009, 285: 140-149

2. Balasubramanian M, Thompson HW, Zabic S, Bowd C, Wolenski P, Iyengar SS, Karki BB and Zangwill LM, A Framework for detecting glaucomatous progression in the optic nerve head of an eye using proper orthogonal decomposition, IEEE Transactions on Information Technology in Biomedicine, 2009, 13: 781-793, doi: 10.1109/TITB.2009.2020158

3. Karki BB, Bhattarai D, Mookherjee M and Stixrude L, Visualization-based analysis of structural and dynamical properties of simulated hydrous silicate melt, Physics and Chemistry of Minerals, 2009, doi: 10.1007/s00269-009-0315-1

4. Verma AK and Karki BB, First-principles simulations of native point defects and ionic diffusion in high-pressure polymorphs of silica, Physical Review B, 2009, 79: 214115.

5. Bhattarai D and Karki BB, Atomistic visualization: Space-time multiresolution integration of data analysis and rendering. Journal of Molecular Graphics and Modeling, 2009, 27: 951-968, doi:10.1016/j.jmgm.2009.02.005

6. Sixrude L, Koker N, Sun N., Mookherjee M and Karki BB, Thermodynamics of silicate liquids in deep Earth, Earth and Planetary Science Letters, 2009, 278: 226-232

2008

Journal Papers

7. Mookherjee M, Stixrude L and Karki BB, Hydrous silicate melt at high pressure. Nature, 2008, 452: 983-986

8. de Koker NP, Stixrude L and Karki BB, Thermodynamics, structure, dynamics, and freezing of Mg₂SiO₄ liquid at high pressure, Geochimica et Cosmochimica Acta, 2008, 72: 1427-1441

Refereed Conference Proceedings

9. Khanduja G and Karki BB, Exploiting data coherency in multiple dataset visualization, Proc. of the 10th Int’l. Conf. on Computer Graphics and Imaging (CGIM’08), Acta Press (ISBN 978-0-88986-20-8/CD-ROM), 2008, pp. 261-266

2007

Journal Papers

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

11. da Silva CRS, da Silveira PRC, Karki BB and Wentzcovitch RM, Virtual laboratory for planetary materials: a system service architecture overview. Physics of Earth and Planetary Interiors, Special Issue, 2007, 163: 321-33

12. 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

13. Oard S, Karki BB and Enright F, Is there a difference in metal ion-based inhibition between members of thionin family: Molecular dynamics simulation study. Biophysical Chemistry, 2007, 130: 65-75

Refereed Conference Proceedings

14. 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

15. 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

16. 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

17. 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

18. 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

19. 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

20. 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

21. 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.

22. 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.

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

Refereed Conference Proceedings

24. 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), 2006, pp.

25. 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

26. 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

27. 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

28. 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

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

Refereed Conference Proceedings

30. 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

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

32. 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

33. 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

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

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

36. 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

37. 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

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

Refereed Conference Proceedings

39. 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

40. 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

41. 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

42. 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

43. 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

44. 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: 21771-211783

2000

Journal Papers

45. 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

46. 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

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

48. 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

49. 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

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

51. 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

52. 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

53. 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

54. 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

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

Refereed Conference Proceedings

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

57. 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

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

59. 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

60. 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

61. 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

62. 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

63. 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.