Publications

Downloads

‘Neglected Fortran’. Notes and examples from a course on Fortran 90 programming designed for Fortran 77 programmers. Includes introduction to changes between Fortran 77 and Fortran 90; structured programming with Abstract Data Types (ADTs) using modules and user-defined types; and parallel programming with MPI and OpenMP.

‘Why Rough Surfaces Make Good Catalysts’. A presentation given at Lunteren, The Netherlands, in February 2005. The presentation discusses reaction of Hydrogen on a stepped Platinum surface, and visualization techniques for chemical dynamics.

‘Why Rough Surfaces Make Good Catalysts’. A presentation given at Swinburne Institute in Melbourne, Australia, in October 2004. The presentation discusses reaction of Hydrogen on a stepped Platinum surface, and visualization techniques for chemical dynamics. Movies generated with the visualization application ‘Dynasity’ are included.

Online Publications

‘Developing Visualization Applications with Cocoa and VTK’, O’Reilly Network (2003). [Link]

‘Developing Visualization Applications with Cocoa and VTK, Part 2’, O’Reilly Network (2003).[Link]

‘Multiprocessor Work Sharing with Cocoa’, O’Reilly Network (2003). [Link]

‘Integrating Xgrid into Cocoa Applications, Part 1’, O’Reilly Network (2004). [Link]

‘Integrating Xgrid into Cocoa Applications, Part 2’, O’Reilly Network (2004). [Link]

Scientific Publications

Submitted

D. A. McCormack, R. A. Olsen, and E. J. Baerends, ‘Mechanisms of H2 dissociative adsorption on the Pt(211) stepped surface’, Journal of Chemical Physics (2004).

2004

R. Valero, D. A. McCormack, and G. -J. Kroes, ‘New results for the OH(v=0,j=0) + CO(v=0,j=0) → H + CO2 reaction: Five- and full-dimensional quantum dynamical study on several potential energy surfaces’, Journal of Chemical Physics 120, 4263 (2004).

B. C. de Pater, H. W. Fruhauf, K. Vrieze, R. de Gelder, E. J. Baerends, D. McCormack, M. Lutz, A. L. Spek, and F. Hartl, ‘Strongly nucleophilic Rh-1 centre in square-planar complexes with terdentate (kappa(3)) 2,2 : 6 ,2 -terpyridine ligands: Crystallographic, electrochemical and density functional theoretical studiesÂ’, European Journal of Inorganic Chemistry (8), 1675 (2004).

R. A. Olsen, D. A. McCormack, and E. J. Baerends, ‘How molecular trapping enhances the reactivity of rough surfaces’, Surface Science 571, L325-L330 (2004).

D. A. McCormack, E. J. Baerends, E. van Lenthe, and N. C. Handy, ‘Improving numerical integration through basis set expansion’, Theoretical Chemistry Accounts 112, 410 (2004).

2003

D. A. McCormack and G. -J. Kroes, ‘Full-dimensional quantal initial state-selected reaction probabilities (J=0) for the reaction OH(v=0, j=0)+CO(v=0,j=0) → CO2+H (vol 352, pg 281, 2002)’ Chemical Physics Letters 373, 648 (2003).

2002

D. A. McCormack and G. -J. Kroes, ‘Full-dimensional quantal initial state-selected reaction probabilities (J=0) for the reaction OH(v=0,j=0) + CO(v=0,j=0) → CO2 + H’ Chemical Physics Letters 352, 281 (2002).

D. A. McCormack and G. -J. Kroes, ‘Converged five-dimensional quantum calculations for OH + CO → H + CO2Journal of Chemical Physics 116, 4184 (2002).

G. -J. Kroes, A. Gross, E. J. Baerends, M. Scheffler, and D. A. McCormack, ‘Quantum theory of dissociative chemisorption on metal surfaces’ Accounts of Chemical Research 35, 193 (2002).

M. F. Somers, D. A. McCormack, G. -J. Kroes, R. A. Olsen, E. J. Baerends, and R. C. Mowrey, ‘Signatures of site-specific reaction of H-2 on Cu(100)’ Journal of Chemical Physics 117, 6673 (2002).

2001

E. Watts, G. O. Sitz, D. A. McCormack, G. -J Kroes, R. A. Olsen, J. A. Groeneveld, J. N. P. van Stralen, E. J. Baerends, and R. C. Mowrey, ‘Rovibrationally inelastic scattering of (v=1, j=1) H2from Cu(100): experiment and theory’, Journal of Chemical Physics 114, 495 (2001).

R. C. Mowrey, D. A. McCormack, G. -J. Kroes, and E. J. Baerends, ‘Vibrational de-excitation of v=1 H2 during collisions with a Cu(100) surface’, Journal of Chemical Physics 114, 7581 (2001).

D. A. McCormack, G. -J Kroes, R. A. Olsen, J. A. Groeneveld, J. N. P. van Stralen, E. J. Baerends, and R. C. Mowrey, ‘Molecular knife throwing: Aiming for dissociation at specific surface sites through state-selection (vol 328, pg 317, 2000)’, Chemical Physics Letters 346, 347 (2001).

2000

D. A. McCormack, G. -J Kroes, R. A. Olsen, J. A. Groeneveld, J. N. P. van Stralen, E. J. Baerends, and R. C. Mowrey, ‘Molecular knife throwing: Aiming for dissociation at specific surface sites through state-selection’, Chemical Physics Letters 328, 317 (2000).

D. A. McCormack, ‘Application of the Herman-Kluk (HK) Semiclassical Propagator to Molecule-Surface Reactive Scattering’, Journal of Chemical Physics 112, 992 (2000).

D. A. McCormack, G. -J Kroes, R. A. Olsen, J. A. Groeneveld, J. N. P. van Stralen, E. J. Baerends, and R. C. Mowrey, ‘Quantum dynamics of the dissociation of H2 on Cu(100): dependence of the site-reactivity on initial rovibrational state’, Faraday Discussions 117, 109 (2000).

1999

D. A. McCormack, G. -J. Kroes, R. A. Olsen, E. J. Baerends, and R. C. Mowrey, ‘Rotational Effects on Vibrational Excitation of H2 on Cu(100)’, Physical Review Letters 82, 1410 (1999).

D. A. McCormack and K. F. Lim, ‘Zero-Point Energy Constraints in RRKM and non-RRKM Molecules’, Physical Chemistry Chemical Physics 1, 1 (1999).

D. A. McCormack and G. -J. Kroes, ‘A Quasiclassical Trajectory Study of Rotational Effects in the Adsorption of H2 on Cu(100)’, Physical Chemistry Chemical Physics 6, 1359 (1999).

D. A. McCormack, G. -J. Kroes, R. A. Olsen, E. -J. Baerends, and R. C. Mowrey, ‘Rotational Effects in Six-Dimensional Quantum Dynamics for Reaction of H2 on Cu(100)’, Journal of Chemical Physics 110, 7008 (1999).

1998

D. A. McCormack, G. -J. Kroes, and D. Neuhauser, ‘Resonance Affected Scattering: Comparison of Two Hybrid Methods Involving Filter Diagonalization and the Lanczos Method’, Journal of Chemical Physics 109, 5177-5186 (1998).

D. A. McCormack, G. -J. Kroes, E. J. Baerends, and R. C. Mowrey, ‘Six-Dimensional Quantum Dynamics of Dissociation of Rotationally Excited H2 on Cu(100)’, Faraday Discussions 110, 267-285 (1998).

D. A. McCormack and G. -J. Kroes, ‘Accuracy of Trajectory Methods for Activated Adsorption of H2on Cu(100)’, Chemical Physics Letters 296, 515-520 (1998).

M. S. Child, G. R. Darling, G. -J. Kroes, et al., General discussion, Faraday Discussions 110, 347-378 (1998).

1997

D. A. McCormack and K. F. Lim, ‘The Zero-Point Energy Problem in Classical Trajectory Simulations of Dissociation Reactions’, Journal of Chemical Physics 106, 572-574 (1997).

1995

D. A. McCormack and K. F. Lim, ‘Reply to a Comment on: The Conservation of Quantum Zero-Point Energies in Classical Trajectory Simulations’, Journal of Chemical Physics 103, 1991-1992 (1995).

K. F. Lim and D. A. McCormack, ‘The Conservation of Quantum Zero-Point Energies in Classical Trajectory Simulations’, Journal of Chemical Physics 102, 1705-1715 (1995).

1994

D. A. McCormack, S. L. Carnie, and D. Y. C. Chan, ‘Calculations of Electric Double-Layer Force and Interaction Free Energy between Dissimilar Surfaces’, Journal of Colloid and Interface Science 168 (1994).

Conference Presentations

‘Have We Crossed Surface Chemistry’s Greatest Divide?’, Bijeenkomst van de SON-werkgemeenschap voor Spectroscopie en Theorie, Lunteren, The Netherlands (February, 1998).

‘Can Classical Mechanics Conserve Zero-Point Energies?’, Dynamics Days Meeting, Parkville, VIC, Australia (June, 1994).

‘Molecular knife-throwing: Controlling reaction site in molecule-surface reactions through initial-state selection’, MOLEC2000, Israel (September, 2000).