Huvudmeny

Publikationer

Reviews, kapitel i böcker/encyklopedier.

1. 'Direct Dynamics Simulations of Reactive Systems' Kim Bolton, William L. Hase
and Gilles H. Peslherbe, in Modern Methods for Multidimensional Computations in
Chemistry; D.L. Thompson, Ed.; World Scientific: New Jersey, 1998, p. 143.

2. 'Integrating the Classical Equations of Motion' Kim Bolton and William L. Hase, in
Encyclopedia of Computational Chemistry, P. von Rague Schleyer, Ed.; John Wiley
and Sons: Chichester, 1998, p. 1357.


3. ‘Computer Animations in Physical Chemistry’ Kim Bolton, in Shifting Perspectives in
Engineering Education, M. F. Christie, Ed.; C-SELT, Gothenburg, in press.

Patent

4. ‘Handling of derivatised carbon nanotubes’, Kim Bolton, Arne Rosén and Simon
Gustavsson, submitted to Swedish patent office 2002-11-15, submitted to PRV 2003-
11-13, application published 2005 (application terminated due to lack of funding).

Refereed and peer-reviewed articles in conference proceedings

5. ‘HCl ionisation in ice clusters – a direct dynamics study’, Kim Bolton, Marcus
Svanberg and Jan B. C. Pettersson, in The Physics and Chemistry of Clusters:
Proceedings of Nobel Symposium 117; E.E.B. Campbell and M. Larsson, Eds.; World
Scientific: New Jersey, 2000, p. 325.

6. ‘Assessing the validity of theoretical results’, Sven Varga, Kim Bolton, Henrik
Grönbeck, Anders Snis, Arne Rosén and Burkhard Fricke, European Physical Journal
D, 16 (2001) 29.

7. ’A comparison of PM3 semiempirical and B3LYP density functional methods for
calculating carbon nanotube – hydrocarbon bond strengths’, Kim Bolton, Simon
Gustavsson and Arne Rosén, Third IEEE Conference on Nanotechnology, (2003) 615.

8. ‘Iron-carbide cluster thermal dynamics for catalysed carbon nanotube growth’, Feng
Ding, Kim Bolton and Arne Rosén, J. Am. Vac. Sci. Technol. A, 22 (2004) 1471.

9. ‘Direct dynamics and QM/MM methods for studying large chemical systems:
environmental and technological applications’, Kim Bolton, AMMS Proceedings,
(2004) 54.

10. ‘Changes in carbon nanotube electronic properties by collisions with inert gases’, Kim
Bolton, Arne Rosén, Hugo Romero and Peter C. Eklund, AIP Conference
Proceedings, 723 (2004) 87.

11. ‘MD Simulations of Catalytic Carbon Nanotube Growth: Important Features of the
Metal-Carbon Interactions’ Feng Ding, Arne Rosén and Kim Bolton, AIP Conference
Proceedings, 723 (2004) 364.

12. ‘Simulation of conjugated alkene phase equilibria using transferable united atom force
fields’, Tyrone McKnight, Deresh Ramjugernath, Peter Ahlström and Kim Bolton, 3rd
International Conference; Computational Modeling and Simulation of Materials A,
(2005) 337.

13. ‘Molecular dynamics study of iron cluster coalescence at sub-melting point
temperatures’, Feng Ding, Kim Bolton and Arne Rosén, Clusters and Nanoassemblies,
Physical and Biological Systems, edited by P Jena, S N Khanna & B K
Rao (Virginia Commonwealth University, Richmond, November 2003) Proceeding of
International Symposium on Clusters And Nano-Assemblies (ISCANA): Physical and
Biological Systems, (2005) p59.

14. ‘Simulation of water vapour clusters in direct equilibrium with liquid water’, Erik
Johansson, Kim Bolton and Peter Ahlström, Computer Physics Communications, 169
(2005) 54.

15. ‘Molecular Dynamics Study of the Surface Melting of Iron Clusters’, Feng Ding, Kim
Bolton and Arne Rosén, Eur. Physics J. D., 34 (2005) 275.

16. ’The importance of temperature gradients for catalyzed SWNT growth: a molecular
dynamics study’, Feng Ding, Kim Bolton and Arne Rosén, Comp. Mat. Sci., 35
(2006), 243.

17. ‘Molecular Dynamics Study of Bamboo-like Carbon Nanotube Nucleation’, Feng
Ding, Kim Bolton and Arne Rosén, J. Elec. Mat., 35 (2006) 207.

18. ‘Structure and thermal properties of supported catalyst clusters for single-walled
carbon nanotube growth’, Feng Ding, Kim Bolton and Arne Rosén, App. Surf. Sci.,
accepted.

19. ‘Atomistic simulations of catalyzed carbon nanotube growth’ Kim Bolton, Feng Ding
and Arne Rosén, J. Nanosci. Nanotech., 6 (2006) 1211.

20. ‘Initial growth of single-walled carbon nanotubes on supported iron clusters: a
molecular dynamics study’ H. Duan, F. Ding, A. Harutyunyan, T. Tokune, S.
Curtarolo and K. Bolton, submitted.

Refereed Articles in Journals


General

21. 'The Potential Carcinogenic Effect of Uvinul DS49 --- a Common UV Absorber used
in Cosmetics.' Kim Bolton, Bice S. Martincigh and Leo F. Salter, J. Photochem.
Photobiol. A: Chem, 63 (1992) 241.

22. 'An Evaluation of the Gauss-Radau Algorithm for the Simulation of Chemical
Dynamics.' Kim Bolton and Sture Nordholm, J. Comput. Phys., 113 (1994) 320.

23. ‘Substitution effects on the Copper Phthalocyanine current-voltage characteristics’,
Peter Klason, Kim Bolton, Arne Rosen and Magnus Willander, in preparation.

24. ‘Parameterization of H2S, SO2 and NO2 for calculating vapour-liquid phase
equilibrium’, Scott Clifford, Kim Bolton and Deresh Ramjugernath, in preparation.

Intramolecular energy redistribution, unimolecular and bimolecular reactions

25. 'Vibrational Energy Transfer in a One-dimensional Chain of Diatomic Molecules',
Kim Bolton and Sture Nordholm, Chem. Phys., 182 (1994) 263

26. ‘Fragmentation of One-Dimensional Monatomic Chains under Tension: Simulation
and Statistical Theory', Kim Bolton, Sture Nordholm and Harold W. Schranz, J. Phys.
Chem., 99 (1995) 2477.

27. 'A Molecular Dynamics Study of the Intramolecular Energy Transfer and
Isomerisation of Stilbene.' Kim Bolton and Sture Nordholm, Chem. Phys., 203 (1996)
101.

28. 'Classical Dynamics Simulations of Model Trans-stilbene: Collisional Effects on
Intramolecular Energy Transfer.' Kim Bolton and Sture Nordholm, Chem. Phys., 206
(1996) 103.

29. 'The correspondence between the frequency of classical quasiperiodic energy flow
and quantum beating.' Kim Bolton and Sture Nordholm, Chem. Phys., 207 (1996) 63.

30. ‘Direct Dynamics Study of the Lifetime of Trimethylene.' Charles Doubleday, Jr.,
Kim Bolton, Gilles H. Peslherbe and William L. Hase, J. Am. Chem. Soc., 118 (1996)
9922.

31. 'Isomerisation of Deuterated Cyclopropanes: The Possibility for Stereochemical
Control', Kim Bolton, William L. Hase and Charles Doubleday, Jr., Ber. Bunsenges.
Phys. Chem., 3 (1997) 414.

32. 'Direct Dynamics Study of the Stereomutation of Cyclopropane' Charles Doubleday,
Jr., Kim Bolton and William L. Hase, J. Am. Chem. Soc., 119 (1997) 5251.

33. 'Direct Dynamics Quasiclassical Trajectory Study of the Thermal Isomerisations of
Cyclopropane' Charles Doubleday, Jr., Kim Bolton and William L. Hase, J. Phys.
Chem. A., 102 (1998) 3648.

34. 'A QM/MM Direct Dynamics Trajectory Investigation of Trimethylene
Decomposition in an Argon Bath.' Kim Bolton, William L. Hase and Charles
Doubleday, Jr., J. Phys. Chem. B, 103 (1999) 3691.

35. 'A Direct Dynamics Study of the F + C2H4 ��C2H3F + H Product Energy
Distributions' Kim Bolton, William L. Hase, H. Bernhard Schlegel and Kihyung Song,
Chem. Phys. Letter,s 288 (1998) 621.

36. 'An Ab Initio Quasiclassical Direct Dynamics Investigation of the F + C2H4 ��C2H3F
+ H Product Energy Distributions.' Kim Bolton, William L. Hase, H. Bernhard
Schlegel and Kihyung Song, Phys. Chem. Chem. Phys., 1 (1999) 999.

Ice surfaces and water clusters

37. 'Classical trajectory study of argon-ice collision dynamics.' Kim Bolton, Marcus
Svanberg and Jan B. C. Pettersson, J. Chem. Phys., 110 (1999) 5380.

38. 'Trapping-Desorption and Surface Penetration of Ar on Ice.' Kim Bolton and Jan B.
C. Pettersson, Chem. Phys. Letters, 312 (1999) 71.

39. ’Dynamics of Argon collisions with water ice: Molecular beam experiments and
molecular dynamics simulations’, Patrik U. Andersson, Matts B. Någård, Kim Bolton,
Marcus Svanberg and Jan B. C. Pettersson, J. Phys. Chem. A, 104 (2000) 2681.

40. 'A molecular dynamics study of the long time ice Ih surface dynamics.' Kim Bolton
and Jan B. C. Pettersson, J. Phys. Chem. B, 104 (2000) 1590.

41. ’Coupled QM/MM molecular dynamics simulations of HCl interacting with ice
surfaces and water clusters – evidence of rapid ionization’, Marcus Svanberg, Jan B.
C. Pettersson and Kim Bolton, J. Phys. Chem. A., 104 (2000) 5787.

42. ’Ice-catalysed ionisation of hydrochloric acid’, Kim Bolton and Jan B. C. Pettersson,
J. Am Chem. Soc., 123 (2001) 7360.

43. ‘A QM/MM study of HCl adsorption at ice defect sites’, Kim Bolton, J. Molec. Struct.
Theochem, 632 (2003) 145.

44. ‘A semiempirical QM/MM method for studying HCl adsorption on ice’, Kim Bolton,
Int. J. Quant. Chem., 96 (2004) 607.

45. ‘Simulations of vapor water clusters at vapor-liquid equilibrium’, Erik Johansson, Kim
Bolton and Peter Ahlström, J. Chem. Phys, 123 (2005) 024504.

46. ‘Argon collisions with amorphous water ice surfaces’, Jan B. C. Pettersson, Martina T.
Suter, Patrik U. Andersson and Kim Bolton, Chem. Phys., accepted.

Carbon clusters

47. ‘Computational studies of gas - carbon nanotube collision dynamics’, Kim Bolton and
Arne Rosén, Phys. Chem. Chem. Phys., 4 (2002) 4481.

48. ‘A theoretical analysis of ether-group derivatisation at carbon nanotube ends’, Simon
Gustavsson, Arne Rosén and Kim Bolton, Nano Letters, 3 (2003) 265.

49. ’Energy transfer mechanisms in gas – carbon nanotube collisions’, Kim Bolton and
Simon Gustavsson, Chem. Phys., 291 (2003) 161.

50. ‘Hydrocarbon derivatisation at carbon nanotube ends: effect of link heteroatom and
hydrocarbon structure on tube-hydrocarbon bond strength’ Simon Gustavsson, Arne
Rosén, Helena Grennberg and Kim Bolton, Chem. Eur. J., 10 (2004) 2223.

51. ‘Thermal physics in carbon nanotube growth kinetics’, Oleg A. Louchev, Hisao
Kanda, Arne Rosén and Kim Bolton, J. Chem. Phys., 121 (2004) 446.

52. ’Size Dependence of the Coalescence and Melting of Iron Clusters: A Molecular
Dynamics Study’ Feng Ding, Arne Rosén and Kim Bolton, Phys Rev. B., 70 (2004)
075416.

53. ’Nucleation and Growth of Single-Walled Carbon Nanotubes: A Molecular Dynamics
Study’, Feng Ding, Kim Bolton and Arne Rosén, J. Phys. Chem. B., 108 (2004)
17369.

54. ’Molecular Dynamics Study of the Catalyst Particle Size Dependence on Carbon
Nanotube Growth’, Feng Ding, Arne Rosén and Kim Bolton, J. Chem. Phys., 121
(2004) 2775.

55. ‘The role of the catalytic particle temperature gradient for SWNT growth from small
particles’ Feng Ding, Kim Bolton and Arne Rosén, Chem. Phys. Lett., 393 (2004) 309.

56. ’Atom Collision-Induced Resistivity of Carbon Nanotubes’, Hugo E. Romero, Kim
Bolton, Arne Rosén and Peter C. Eklund, Science, 307 (2005) 89.

57. ‘Dependence of SWNT growth mechanism on temperature and catalyst particle size:
bulk versus surface diffusion’, Feng Ding, Arne Rosén and Kim Bolton, Carbon, 43
(2005) 2215.

58. ‘Importance of a supersaturated carbon concentration and its distribution in catalytic
metal particles for single-walled carbon nanotube nucleation’, Feng Ding and Kim
Bolton, Nanotechnology 17 (2006) 543.

59. ‘Nucleation mechanism of graphitic encapsulation of catalyst particles during carbon
nanotube growth’, Feng Ding, Arne Rosén, Eleanor E.B. Campbell, Lena Falk and
Kim Bolton, J. Phys. Chem. B, 110 (2006) 7666.

60. ‘Modeling the Melting of Supported Clusters’, F. Ding, A. Rosén, S. Curtarolo and K
Bolton, App. Phys. Letters, 88 (2006) 133110.

61. ‘Exposing the hidden features of the catalyst for the growth of single-walled carbon
nanotubes’, A. Harutyunyan, E. Mora, T. Tokune, A. Epstein, K. Bolton, A. Jiang, N.
Awasthi and S. Curtarolo, submitted.

Hydrocarbon and polymer systems

62. 'Comparison of explicit and united atom models for alkane chains physisorbed on α -
Al2O3 (0001).' Kim Bolton, Sylvie Bosio, William L. Hase, William Schneider and
Kenneth Hass, J. Phys. Chem. B, 103 (1999) 3885.

63. ‘Simulating 1-alkene and alkane binary vapor-liquid equilibrium using different
united-atom transferable force fields’ Tyrone McKnight, Thijs Vlugt, Deresh
Ramjugernath, Matthew Starzak, Peter Ahlström and Kim Bolton, Fluid Phase
Equilibria, 232 (2005) 136.

64. ‘Monte Carlo Simulation of Carboxylic Acid Phase Equilibria’, Scott Clifford, Kim
Bolton and Deresh Ramjugernath, J. Phys. Chem., accepted.

Peer-reviewed articles in popular science and engineering journals

65. ‘Phase equilibrium by computer experiments’, Tyrone McKnight, Deresh
Ramjugernath, Kim Bolton and Peter Ahlström, Chem. Tech., April (2002) 28.

66. ‘Studying the dynamics of chemical systems by computer simulations – Part 2’,
Tyrone McKnight, Deresh Ramjugernath, Kim Bolton and Peter Ahlström, Chem.
Tech., November (2002) 29.

Technical reports

67. ‘Computational studies of scattering from ice and carbon clusters’, Kim Bolton, Arne
Rosén and Martina Suter, NSC Progress Report, (2001) 22.

68. ‘A theoretical study of carbon nanotube functionalization’, Simon Gustavsson, Kim
Bolton and Arne Rosén, NSC Progress Report, (2002) 24.

69. ‘Computational studies of conductivity through molecular junctions’, Peter Klason,
Magnus Willander, Arne Rosén, Maria Tengelin-Nilsson, Janusz Kanski and Kim
Bolton, NSC Progress Report, (2003) 85.

70. ’Computational study of catalyzed carbon nanotube growth‘, Feng Ding Arne Rosén
and Kim Bolton, SNIC Progress Report, (2003-2005) 32.

Peer-reviewed: Education in science and engineering

71. ‘Molecular-level computer simulations in chemical engineering’, Kim Bolton, CREE,
6 (2002) 3.

72. ‘North-South collaboration in technological advancement: the Sweden-South Africa
Engineering Education Collaboration Project.’ Zola Mbanguta, Kim Bolton, Göran
Gustafsson, World Trans. Eng. Tech. Edu., 1 (2002) 185.

Conference Presentations (presenting author underlined)

1. 'The Mathematical Simulation of the Movement of Solvated Electrons Through
Various Media.' K. Bolton and L.F. Salter, South African Chemical Institute Seminar
Presentations, Durban, October 1985.

2. 'Mechanism of Product Determination of the Photosensitised Reaction of Free
Thymine Base.' K.Bolton, B.S. Martincigh and L.F. Salter, Tenth Congress:South
African Biochemical Society, Pietermaritzburg, 29 January 1991.

3. 'Photosensitisation of Thymine Base in vitro and in vivo.' K. Bolton, B.S.
Martincigh and L.F. Salter, Congress: South African Chemical Institute Grahamstown,
25 June 1991.

4. 'Stilbene Isomerisation: Reaction Mechanisms and Dynamics.' K. Bolton and S.
Nordholm, EUCHEM Conference: Ultrafast Processes in Chemistry and Biology,
Ulvoen, Sweden, 13 July 1994.

5. 'Stilbene Isomerisation: A computational investigation of the trans-cis reaction.' K.
Bolton and S. Nordholm, Molecular Dynamics in the Gas Phase and at Interfaces,
Kaiserslautern, Germany, 10 July 1995.

6. 'Direct Dynamics Study of Trimethylene.' K. Bolton, W. L. Hase and C. Doubleday,
39th Midwest Conference of Computational Chemistry, Indianapolis, USA, 30 May
1996.

7. 'F + C2H4 ---> C2H3F + H Product Energy Distributions.' K. Bolton, W. L. Hase, H.
B. Schlegel and K. Song, Dynamics of Molecular Collisions, Gull Lake, USA, 20 June
1996.

8. 'Ar-ice collision dynamics.' K. Bolton, M. Svanberg and J. B. C. Pettersson,
MOLEC, Bristol, England, 7 September 1998.

9. 'Computer simulations of ice Ih surface dynamics.' K. Bolton, M. Svanberg and J. B.
C. Pettersson, Dynamics at Interfaces, Hindås, Sweden, 1 June 1999.

10. ‘Stratospheric ionisation of HCl – a QM/MM study.’ K. Bolton, M. Svanberg and J.
B. C. Pettersson, DYNAM 2000, Arcachon, France, 31 May 2000.

11. ‘HCl ionisation in ice clusters.’ K. Bolton, M. Svanberg and J. B. C. Pettersson,
Nobel Symposium on Cluster Physics, Visby, Sweden, 28 June 2000.

12. ‘Direct dynamics and QM/MM simulations of chemical reactions.’ K. Bolton and J.
B. C. Pettersson, 4th national meeting on femtosecond spectroscopy and dynamics,
Göteborg, Sweden, 28 September, 2000.

13. ‘Computational studies of gas- carbon nanotube collision dynamics’, Kim Bolton
and Arne Rosen, 41st Sanibel Symposium, Florida, USA, 24 February - 2 March 2001.

14. ‘Computer simulations of diffusion on ice surfaces’, K. Bolton, J. B. C. Pettersson
and A. Rosén, Conference of the American Physical Society, Seattle, USA, 12 March
2001.

15. ‘Computational studies of catalysed nanotube growth’. K. Bolton, D. Bozi and A
Rosén, NT01, Potsdam, Germany, 22 July 2001.

16. ’Gas - carbon nanotube collision dynamics’, Kim Bolton and Arne Rosén, The 7th
International Conference on Nanometer-Scale Science and Technology and the 21st
European Conference on Surface Science, Malmö, Sweden, 24-28 June, 2002.

17. ‘Gas – carbon nanotube collision dynamics.’ K. Bolton, S. Gustavsson and A Rosén,
NT02, Boston, USA, 6 July 2002.

18. ‘Thermal vibrations of and scattering off carbon nanotubes’ Arne Rosen and Kim
Bolton, Conference of the American Physical Society, March 2002.

19. ‘A QM/MM study of HCl adsorption on ice surfaces’, K. Bolton, 4th European
Computational Chemistry Conference, Assisi, Italy, 1 September 2002.

20. ’Manipulation and separation of carbon nanotubes based on their chirality, Arne
Rosén, Simon Gustavsson and Kim Bolton, Conference of the American Physical
Society, Austin, Texas, March 3-7, 2003.

21. ‘Simulation of water-polymer systems’, E. Johansson, K. Bolton and P. Ahlström,
Thermodynamics and Statistical Mechanics with Industrial Applications, University of
Cambridge, U.K., 9-11 April 2003.

22. ’Manipulation and separation of carbon nanotubes based on their chirality’, Kim
Bolton, Arne Rosén and Simon Gustavsson, NT03, Seoul, Korea, 7 July 2003.

23. ’Manipulation and separation of carbon nanotubes based on their chirality’, Arne
Rosén, Simon Gustavsson and Kim Bolton, Third IEEE Conference on
Nanotechnology, San Fransisco, USA, August 12-14, 2003.

24. “Molecular Simulation of VLE for Mixtures of Hydrofluorocarbon Compounds
Using a Modified Stockmayer Potential”, T. J. McKnight, D. Ramjugernath, M
Starzak and K Bolton, South African Institute for Chemical Engineering Congress, 3-5
September, 2003.

25. “Monte Carlo Simulation of Pure HCFC and HFC compounds using a modified
Stockmayer Potential”, T. J. McKnight., D. Ramjugernath, M Starzak and K Bolton,
South African Institute for Chemical Engineering Congress, 3-5 September, 2003.

26. ’Comparing the experimental and simulation approaches for the prediction of
vapour-liquid phase equilibrium´, T. J. McKnight., R. A. Harris, D. Ramjugernath, J.
D. Raal, M Starzak and K Bolton, South African Institute for Chemical Engineering
Congress, 3-5 September, 2003.

27. “Simulating vapour liquid equilibrium for mixtures of methanol using an effective
Stockmayer potential”, T. J. McKnight., D. Ramjugernath, M Starzak and K. Bolton,
South African Institute for Chemical Engineering Congress, 3-5 September, 2003.

28. ’Phase diagrams of water from computer simulations’, Erik Johansson, Kim Bolton
and Peter Ahlström, South African Institute for Chemical Engineering Congress, 3-5
September, 2003.

29. ‘Iron-carbide cluster thermal dynamics for catalysed carbon nanotube growth’ Ding
Feng, Kim Bolton and Arne Rosén, AVS 50th international symposium, Baltimore,
USA, November 2-7 2003.

30. ‘Coalescence of Metal Clusters at Temperatures below the Melting Point’, Ding
Feng, Kim Bolton and Arne Rosén, International Symposium on Cluster and Nano-
Assemblies: Physical and Biological Systems, Virginia, USA, November 10-13,
2003.

31. ‘Water and polyethylene insulators in electric fields’ Erik Johansson, Peter Ahlström
and Kim Bolton, Svensk Teoretisk Kemi, Lund, Sweden, November 15-16, 2003.

32. ‘Electronic structure theory methods for molecular dynamics simulations’ Kim
Bolton, Svensk Teoretisk Kemi, Lund, Sweden, November 15-16, 2003.

33. ‘Molecular dynamics study of catalyzed carbon nanotube growth within the vaporliquid-
solid model’ Feng Ding, Arne Rosén and Kim Bolton, Okazaki, Japan,
December 12-16 2003.

34. ’Collision-induced resistivity of carbon nanotubes’ Kim Bolton, Arne Rosén, Hugo
Romero and Peter Eklund, IWEPNM 2004, Kirchberg, Austria, March 2004

35. ‘Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Growth’ Feng
Ding, Kim Bolton and Arne Rosén, IWEPNM 2004, Kirchberg Austria, March 2004.

36. Invited 'Direct dynamics and QM/MM methods for studying large chemical
systems ' Kim Bolton, Applied Molecular Modeling and Simulation, Parys, South
Africa, April 2004.

37. ’Molecular simulation of binary vapour liquid equilibrium’, T. J. McKnight , D.
Ramjugernath, K. Bolton and M Starzak, AMMS, Parys, South Africa, April 2004.

38. ’Simulation of conjugated alkenes using transferable united atom force fields’ Kim
Bolton, Peter Ahlström, Tyrone J. McKnight and Deresh Ramjugernath, Cimtec,
Italy, May 30 – June 4, 2004.

39. Invited ’Molecular dynamics simulations of single-walled carbon nanotube
nucleation’, Kim Bolton, Feng Ding, and Arne Rosén, NT04, Mexico, July 19-23
2004.

40. ’Collision-induced resistivity of carbon nanotubes’ Kim Bolton, Arne Rosén, Hugo
Romero and Peter Eklund, NT04, Mexico, July 19-23 2004.

41. ’Theoretical Study of Catalytic Growth Single-Walled Carbon’ Feng Ding, Kim
Bolton and Arne Rosén, AVS, Anaheim, California, Nov 14-19, 2004.

42. ‘Nucleation and Growth Mechanism of Single-Walled Carbon Nanotubes on the
Surface of the Catalyst Particle: Molecular Dynamics Study’ Feng Ding, Kim Bolton
and Arne Rosén, AVS, ISSPIC, China, Sept 5-10, 2004.

43. ‘Simulation of water vapour clusters in direct equilibrium with liquid water’
Erik Johansson, Kim Bolton, Peter Ahlström, Conference on Computational Physics
2004, Genoa, Italy, Sept. 01-04, 2004.

44. Invited ‘Molecular dynamics of catalyzed single-walled carbon nanotube
nucleation’ Kim Bolton, Feng Ding, and Arne Rosén, TMS, San Fransisco, Feb. 13-
17, 2005.

45. ‘Nucleation of single-walled carbon nanotubes on catalyst particles: MD and
electronic structure calculations’, Arne Rosén, Feng Ding and Kim Bolton,
Symposium on size selected clusters, Brand, Austria, Feb. 27 – March 4, 2005.

46. ‘Molecular Simulation Studies of Water Vapour Clustering under Equilibrium
Conditions’, E Johansson , K Bolton and P Ahlström, Thermodynamics 2005,
Sesimbra, 5-8 April, 2005.

47. Invited ‘Molecular dynamics Studies of Catalyzed Single-Walled Carbon Nanotube
Nucleation and Growth’ Kim Bolton, Feng Ding, and Arne Rosén, NASA/Rice
Workshop on Nucleation and Growth of SWNTs, Texas, Apr. 08-12, 2005.

48. ‘Growth mechanisms of carbon nanotubes for polymer composites’, Kim Bolton,
Feng Ding, and Arne Rosén, First International Symposium on Nanostructured and
Functional Polymer-Based Materials and Composites’, Dresden, April 24-27, 2005.

49. ‘Simulation of water vapour clusters in direct equilibrium with liquid water’, Erik
Johansson, Kim Bolton, Peter Ahlström, International meeting on polymer modelling
and its industrial applications, Borås, Sweden, 6-8 June, 2005.

50. ‘Modeling of nucleation and growth of single-walled carbon nanotubes within the
catalytic chemical vapor deposition method’, Arne Rosén, Kim Bolton and Feng Ding,
ICTF13/ACSIN8 Congress, Stockholm, June 19-23 2005.

51. ‘Nucleation of single-walled carbon nanotubes on catalyst particles: MD and
electronic structure calculations’, Feng Ding, Arne Rosén and Kim Bolton, NT05,
Gothenburg, June 26 – July 1 2005.

52. ‘Simulations of vapor water clusters at vapor-liquid equilibrium’, Erik Johansson,
Peter Ahlström and Kim Bolton, Conference of the American Physical Society,
Baltimore, USA, March 2006.

53. ‘Modeling the Melting of Free and Supported Metal Clusters’, Kim Bolton, Feng
Ding- Haiming Duan, Arne Rosén, Avetik R. Harutyunyan, Toshio Tokune and
Stefano Curtarolo, Conference of the American Physical Society, Baltimore, USA,
March 2006.

54. ‘Carbon nanotube – metal cluster bond strengths: implications for catalytic growth’,
Peter Larsson, Feng Ding, J. Andreas Larsson, Arne Rosén, Rajeev Ahuja and Kim
Bolton, Conference of the American Physical Society, Baltimore, USA, March 2006,
submitted.

55. ‘Potential models for iron and oxide surfaces and interfaces’, Aiqin Jiang, Neha
Awasthi, Aleksey Kolmogorov, Kim Bolton, Avetik R. Harutyunyan, Toshio Tokune
and Stefano Curtarolo, Conference of the American Physical Society, Baltimore,
USA, March 2006.

56. ‘Phase diagrams for Fe-C nanoparticles: A Molecular Dynamics Study’, Neha
Awasthi, Aiqin Jiang, Aleksey Kolmogorov, Kim Bolton, Avetik R. Harutyunyan,
Toshio Tokune and Stefano Curtarolo, Conference of the American Physical Society,
Baltimore, USA, March 2006.

57. ‘Computer animations for internet-based chemistry laboratories’, Kim Bolton,
Marko Korpi, Michael Christie and Elisabeth Saalman, Netlearning conference,
Ronneby, Sweden, May 2006.

58. ‘Datoranimeringar för aktiv lärande av kemiska koncept’, Elisabeth Saalman, Marko
Korpi, Michael Christie, Cedric Linder and Kim Bolton, Netlearning conference,
Ronneby, Sweden, May 2006.

59. ‘Modeling the Melting of Metal and Metal-Carbide Clusters’ Kim Bolton, Haiming
Duan, Feng Ding, Arne Rosén, Avetik R. Harutyunyan, Toshio Tokune, Aiqin Jiang,
Aleksey Kolmogorov, Neha Awasthi and Stefano Curtarolo, NT’06, Nagano, Japan,
June 2006.

60. ‘Atomistic simulations of polymer and water’, Peter Ahlström, Erik Johansson and
Kim Bolton, Workshop on State-of-the-Art in Scientific and Parallel Computing,
Umeå, June, 2006.

61. ‘Modeling the Melting Mechanism of Metal Clusters’ Haiming Duan, Feng Ding,
Arne Rosén, Avetik R. Harutyunyan, Elena Pigos, Toshio Tokune, Aleksey
Kolmogorov, Stefano Curtarolo and Kim Bolton, ISSPIC XIII, Gothenburg, Sweden,
July 2006.

62. ’Molecular Simulation of Carboxylic Acids’, Scott Clifford, Deresh Ramjugernath
and Kim Bolton, 19th International Conference on Chemical Thermodynamics,
Boulder, Colorado, July 30-August 4, 2006.

63. ‘Parameterization of H2S, SO2 and NO2’, Scott Clifford, Deresh Ramjugernath and
Kim Bolton, 19th International Conference on Chemical Thermodynamics, Boulder,
Colorado, July 30-August 4, 2006.

64. ‘The effects of oxide substrates (Al2O3 and SiO2) on phase diagrams for Fe-C
nanoparticles. Ab initio and molecular dynamics studies.’ Aiqin Jiang, Neha Awasthi,
Aleksey Kolmogorov, Elena Mora, Toshio Tokune, Avetik R. Harutyunyan, Arne
Rosén, Kim Bolton and Stefano Curtarolo, XV international materials research
congress, Mexico, August 2006.

65. ‘Use of metal clusters in catalysis and for the growth of SWNT’, Arne Rosen, Kim
Bolton and Mats Andersson, ACS National Meeting, San Francisco, USA, September,
2006.

66. ‘Education for an Overview of Sustainable Development’, Kim Bolton, Third
International Conference on the Engineering Education in Sustainable
Development, Lyon, France, October 2006.

67. Invited ‘Modelling SWNT growth and properties’, Kim Bolton, CECAM workshop
Simulations novel carbon materials, Lyon, France, October 2006.