[1] H.W. Schranz, An investigation of quantum effects and nonergodic energy transfer in unimolecular reactions, BSc. Honours Thesis, University of Sydney, 1979.
[2] H.W. Schranz, Some developments in unimolecular rate theory, PhD. Thesis, University of Sydney, 1984.
[1] H.W. Schranz and S. Nordholm, Unimolecular activation-deactivation: Impulsive Collision Theory, Int. J. Chem. Kin. 13 (1981) 1051-1070.
[2] S. Nordholm and H.W. Schranz, Strong collision rate coefficients in unimolecular reaction rate theory, Chem. Phys. 62 (1981) 459-467.
[3] H.W. Schranz, S. Nordholm and N.D. Hamer, Quantized RRK theory of unimolecular reaction rates, Int. J. Chem. Kin. 14 (1982) 543-564.
[4] H.W. Schranz and S. Nordholm, An efficient solution of weak-collision master equations in thermal unimolecular reaction rate theory, Chem. Phys. 74 (1983) 365-381.
[5] H.W. Schranz and S. Nordholm, Theory of chemically activated unimolecular reactions. Weak collisions and steady states, Chem. Phys. 87 (1984) 163-177.
[6] H.W. Schranz, S. Nordholm and B.C. Freasier, A test of RRKM theory against numerical simulation for classical chain molecules. I. Method and preliminary results, Chem. Phys. 108 (1986) 69-91.
[7] H.W. Schranz, S. Nordholm and B.C. Freasier, A test of RRKM theory against numerical simulation for classical chain molecules. II. Decomposition and vibrational relaxation in uniform chains, Chem. Phys. 108 (1986) 93-104.
[8] H.W. Schranz, S. Nordholm and B.C. Freasier, A test of RRKM theory against numerical simulation for classical chain molecules. III. Heavy mass barrier to intramolecular vibrational relaxation, Chem. Phys. 108 (1986) 105-114.
[9] H. Hippler, H.W. Schranz and J. Troe, Trajectory calculations of intermolecular energy transfer in SO2-Ar collisions. I. Method and representative results, J. Phys. Chem. 90 (1986) 6158-6167.
[10] H.W. Schranz and J. Troe, Trajectory calculations of intermolecular energy transfer in SO2-Ar collisions. II. State specific rate coefficients, J. Phys. Chem. 90 (1986) 6168-6175.
[11] S. Nordholm, H.W. Schranz, B.C. Freasier and N.D. Hamer, Diatomic dissociation rate theory. Angular momentum conservation and impulsive collisions in the low pressure limit, Chem. Phys. 129 (1989) 351-361.
[12] H.W. Schranz, B.C. Freasier, N.D. Hamer and S. Nordholm, Diatomic dissociation rate theory. II. Extensions and comparison with experiment, Chem. Phys. 129 (1989) 363-369.
[13] H.W. Schranz, S. Nordholm and L.L. Andersson, Pressure dependence of unimolecular reactions - collision efficiencies in mixtures of weak and strong colliders, Chem. Phys. Letters 161 (1989) 432-438.
[14] H.W. Schranz, S. Nordholm and L.L. Andersson, Theoretical analysis of collisional energy transfer in unimolecular reactions: collision efficiencies in binary mixtures, Chem. Phys. 143 (1990) 25-38.
[15] G. Nyman, S. Nordholm and H.W. Schranz, Efficient microcanonical sampling for a selected total angular momentum. Applications to OH and H2O, J. Chem. Phys. 93 (1990) 6767-6773.
[16] H.W. Schranz, L.M. Raff and D.L. Thompson, Correspondence of canonical and microcanonical rate constants using variational transition state theory for simple bond fissions, Chem. Phys. Lett. 171 (1990) 68-76.
[17] H.W. Schranz and S. Nordholm, A comment on "High temperature deviations from RRKM unimolecular rate coefficients expressions", J. Chem. Phys. 94 (1991) 828-829.
[18] H.W. Schranz, S. Nordholm and G. Nyman, An efficient microcanonical sampling procedure for internal states of a molecular system, J. Chem. Phys. 94 (1991) 1487-1498.
[19] H.W. Schranz, L.M. Raff and D.L. Thompson, Statistical and non-statistical effects in bond fission reactions of SiH2 and Si2H6, J. Chem. Phys. 94 (1991) 4219-4229.
[20] H.W. Schranz, On the microcanonical weight function, J. Phys. Chem. 95 (1991) 4581-4582.
[21] H.W. Schranz, L.M. Raff and D.L. Thompson, Intramolecular energy transfer and mode-specific effects in unimolecular reactions of disilane, J. Chem. Phys. 95 (1991) 106-120.
[22] H.W. Schranz, L.M. Raff, and D.L. Thompson, Non-statistical effects in bond fission reactions of 1,2-difluoroethane, Chem. Phys. Lett 182 (1991) 455-462.
[23] T.D. Sewell, H.W. Schranz, L.M. Raff, and D.L. Thompson, Comparisons of statistical and nonstatistical behaviour for bond-fission reactions in 1,2-difluoroethane, disilane and the 2-chloroethyl radical, J. Chem. Phys. 95 (1991) 8089-8107.
[36] M.A. Bennett, M. Bown, D.C.R. Hockless, J.E. McGrady, H.W. Schranz, R. Stranger, and A.C. Willis, Dissociative and non-dissociative pathways in the endo to exo isomerization of tetramethyl-o-xylylene complexes of ruthenium and osmium, ML3{h4-o-C6Me4(CH2)2} {M=Ru, L= PMe3; M=Os, L=PMe3, PMe2Ph}. Formation of Hexamethylbenzene-1,2-diyl complexes by ligand addition to the exo- osmium complex, Organometallic 17 (1998) 3784-3797.
[37] H.W. Schranz, Chemistry and the World Wide Web, Chemistry in Australia, December 1998, pp. 9-11.
[1] T.D. Sewell, H.W. Schranz and S. Nordholm, Statistical and dynamical study of methyl isocyanide isomerization and dissociation, in preparation.
[2] H.W. Schranz, M.A. Collins, and W.D. Lawrance, A theoretical analysis of a experimental study of IVR involving the ring modes in S0 benzene, in preparation.
[3] H.W. Schranz, Dissociation of microcanonically excited classical chain molecules, in preparation .
[4] H.W. Schranz, On intramolecular relaxation in multichannel unimolecular reactions, in preparation.
[1]
H.W. Schranz, A User's guide to UNIX and workstations,
University of Göteborg, June 1989 (44 pages).
[2-6] H.W. Schranz, Extended abstracts: An Efficient Microcanonical Sampling Procedure; Comparison of Variational Transition State Theory and Trajectory Calculation for the Simple Bond Fission of Microcanonically Highly Excited SiH2 and Si2H6; Intramolecular Energy Transfer and Torsional Dynamics in Small Molecules; On Intramolecular Relaxation in Multichannel Unimolecular Reactions; Statistical and Nonstatistical Behaviour in Unimolecular Reactions,12th International Symposium on Gas Kinetics, University of Reading, July 1992 (14 pages).
[7] H.W. Schranz, Away from the Antipodes - A report on a chemical dynamicist's view of Europe, Research School of Chemistry, ANU, October 1992 (13 pages).
[8]
H.W. Schranz, Raising the profile of the RSC across the Internet,
RSC News, October 1994. (2 pages)
[11] H.W. Schranz and A. Rendell. The Amsterdam Density Functional code on the Fujitsu VPP300 and AP3000: Preliminary Analysis, March 1999. (18 pages)
[12] H.W. Schranz and A. Rendell. The Amsterdam Density Functional code on the Fujitsu VPP300: Further Analysis, September 1999. (25 pages)
[13] H.W. Schranz and A. Rendell. The Amsterdam Density Functional code on the Fujitsu VPP300 and VPP5000: Load module compatibiliity on thr VPP5000. Investigation of source code tuning for the VPP, March 2000. (28 pages)
[14] H.W. Schranz and A. Rendell. The Amsterdam Density Functional code on the Fujitsu platform: Verficiation and oad module compatibiliity, September 2000. (32 pages)
[15] H.W. Schranz and A. Rendell. CADPAC 6.5 on the Fujitsu VPP300, VPP5000 and Sun E3500: Performance and Profiles, September 2000. (14 pages)
[16] H.W. Schranz, Report on C(3P) + Allene Project: I. Ab Initio Studies and Potential Energy Surface Fitting, November 2000. (23 pages)
[17] H.W. Schranz, Report on C(3P) + Allene Project: II. Energy and Angular Momentum Resolved Rate Constants and Product Branching Ratios, April 2001. (38 pages)
[18] H.W. Schranz, Report on C(3P) + Allene Project: III. Prediction of Absolute Rate Coefficients and Product Branching Ratios, August 2001. (40 pages)
[1] Chemical Reaction Kinetics, 1993-1997. (75 pages)
[2] Statistical Thermodynamics and Reaction Dynamics, 1994-1996. (60 pages)
[3] A Statistical Approach to Unimolecular Reaction Dynamics, 1995,1997. (80 pages)
[4] Mathematical Methods for Chemists, 1995-1998. (166 pages)
[5] Computational Mathematics for Chemists, 1997-1998. (67 pages)
[11] Gas Kinetics Group Summer Meeting, Department of Physical Chemistry, Cambridge, UK, July 1985, A test of RRKM theory against numerical simulation.
[12] Institut für Physikalische Chemie, der Universität Göttingen, West Germany, February 1986, Simulation of intermolecular energy transfer by trajectory calculations.
[13] Department of Theoretical Chemistry, University of Sydney, April 1986, Trajectory calculations of intermolecular energy transfer in SO2-Ar collisions.
[14-17] 2nd Australian Conference on Chemical Reaction Dynamics, Leura, NSW, November 1986, A test of RRKM theory against numerical simulation for classical chain molecules; Trajectory calculations of intermolecular energy transfer in SO2-Ar collisions. I. Method and representative results; Trajectory calculations of intermolecular energy transfer in SO2-Ar collisions. II. State specific rate coefficients; Reconsideration of diatomic dissociation rate theory.
[18] Department of Chemistry, University of New England, Armidale, NSW, January 1987, Some aspects of unimolecular rate theory.
[19] Australian Conference on Lasers and Spectroscopy, Surfers Paradise, QLD, May 1987, Energy transfer of highly excited SO2 molecules.
[20] RACI 8th National Convention, UNSW, Kensington, August 1987, Dissociation of diatomic molecules.
[21-23] Second Nordic Symposium on Computer Simulation in Physics, Chemistry, and Biology, Copenhagen, September 1988, Numerical simulation studies of unimolecular reactions; Energy transfer of highly excited SO2 molecules; Dissociation of diatomic molecules.
[24] Kinetikcentrum vid Chalmers Tekniska Högskola och Göteborg Universitet, Sweden, November 1988, Intermolecular energy transfer in chemical reactions.
[25] Department of Physical Chemistry, University of Göteborg, Sweden, June 1989, A User's guide to UNIX and workstations.
[26] Department of Chemistry, Oklahoma State University, Stillwater, USA, November 1989, Simulation of Unimolecular Reactions.
[27] Department of Chemistry, Oklahoma State University, Stillwater, USA, March 1990, Master Equations: A Unimolecular Perspective.
[28-30] XIXth Informal Conference on Photochemistry, University of Michigan, Ann Arbor, USA, June 1990, Collisional Energy Transfer in Unimolecular Reactions: Pressure, Temperature and Composition Dependence; An Efficient Microcanonical Sampling Procedure; Comparison of Variational Transition State Theory and Trajectory Calculation for the Simple Bond Fission of Microcanonically Highly Excited SiH2 and Si2H6.
[31] Department of Physical Chemistry, University of Göteborg, Göteborg, Sweden, February 1991, How the West was Won!
[32] Research School of Chemistry, ANU, Canberra, April 1991, To be Statistical or Non-statistical ... that is the unimolecular question.
[33-37] Australian Conference on Optics, Laser & Spectroscopy, ANU, Canberra October, 1991, Intramolecular Energy Transfer and Torsional Dynamics in Small Molecules; Comparison of Variational Transition State Theory and Trajectory Calculation for the Simple Bond Fission of Microcanonically Highly Excited SiH2 and Si2H6; An Efficient Microcanonical Sampling Procedure; Collisional Energy Transfer in Unimolecular Reactions: Pressure, Temperature and Composition Dependence; Statistical and Nonstatistical Behaviour in Unimolecular Reactions.
[38] Research School of Chemistry, ANU, Canberra, June 1992, Nonlinear Resonance and Torsional Dynamics.
[39-41] European Meeting on Photons, Beams and Chemical Dynamics, University of Paris XI, July 1992, Comparison of Variational Transition State Theory and Trajectory Calculation for the Simple Bond Fission of Microcanonically Highly Excited SiH2 and Si2H6; An Efficient Microcanonical Sampling Procedure; Statistical and Nonstatistical Behaviour in Unimolecular Reactions.
[42] School of Molecular Sciences, University of Sussex, Brighton, July 1992, Statistical and Nonstatistical Behaviour in Unimolecular Reactions.
[43] Department of Chemistry, University of Cambridge, Cambridge, July 1992, Nonlinear Resonance and Torsional Dynamics.
[44] Department of Chemistry, University of Birmingham, July 1992, Statistical and Nonstatistical Behaviour in Unimolecular Reactions.
[45-49] 12th International Symposium on Gas Kinetics, University of Reading, July 1992, An Efficient Microcanonical Sampling Procedure; Comparison of Variational Transition State Theory and Trajectory Calculation for the Simple Bond Fission of Microcanonically Highly Excited SiH2 and Si2H6; Intramolecular Energy Transfer and Torsional Dynamics in Small Molecules; On Intramolecular Relaxation in Multichannel Unimolecular Reactions; Statistical and Nonstatistical Behaviour in Unimolecular Reactions.
[50-51] Department of Physical Chemistry, University of Göteborg, July 1992, Nonlinear Resonance and Torsional Dynamics; Statistical and Nonstatistical Behaviour in Unimolecular Reactions.
[52] Research School of Chemistry, ANU, Canberra, October 1992, Away from the Antipodes - A Chemical Dynamicist's View of Europe.
[53-56] 5th Australian Conference on Chemical Reaction Dynamics, Armidale, February 1993, Intramolecular Energy Transfer and Torsional Dynamics in Sequentially Bonded ABBA Molecules; Quantum and Classical Simulations of Nonlinear Resonance and Torsional Dynamics.; On Intramolecular Relaxation in Multichannel Unimolecular Reactions; Statistical and Nonstatistical Behaviour in Unimolecular Reactions.
[57] Department of Chemistry, University College, ADFA, February 1993, Quantum and Classical Simulations of Nonlinear Resonance and Torsional Dynamics.
[58] Research School of Chemistry, ANU, Canberra, February 1993, Quantum and Classical Simulations of Nonlinear Resonance and Torsional Dynamics.
[59] Department of Theoretical & Physical Chemistry, University of Sydney, March 1993, Quantum and Classical Simulations of Nonlinear Resonance and Torsional Dynamics.
[65] Bureau of Transport and Communications Economics, Canberra, March 1995,The Internet and the World Wide Web: A Brief Overview .
[68] RSC ANU, June 1995, IVR: Its Role in Determining the Dynamics of Chemical Reaction.
[69] University of Georgia, July 1995, IVR: Its Role in Determining the Dynamics of Chemical Reaction.
[76] Wayne State University, August 1995, IVR: Its Role in Determining the Dynamics of Chemical Reaction.
[77] University of Göteborg, August 1995, IVR: Its Role in Determining the Dynamics of Chemical Reaction.
[78,79] Femtochemistry: The Lausanne Conference, September 1995, Intramolecular Vibrational Energy Redistribution and Torsional Isomerization: A Model Classical and Quantum Study; Statistical and Dynamical Behaviour in Isomerisation of Methyl Isocyanide.
[82] Molec XI, Nyborg, September 1996, Statistical and Dynamical Behaviour in Unimolecular Reactions.
[83] US/Australia Workshop on Energy Transfer, McLaren Vale, July 1996, Collisional Energy Transfer: Master Equations, Statistical Theory and Classical Simulation.
[84] Gordon conference on Molecular Energy Transfer, Ventura, January 1997, Does IVR influence the Dynamics of Unimolecular Reactions?
[86]
Faraday Discussion 110, St Andrews, July 1998,
Influence of the Intermolecular
Potential Energy Surface
on Collisional Energy Transfer
in the CO2-Ar System.
[
Abstract (PDF)
|
Poster (PDF)
]
[87]
Molec XII: European Conference on Dynamics of Molecular Collisions,
September 1998,
Influence of the Intermolecular
Potential Energy Surface
on Collisional Energy Transfer
in the CO2-Ar System.
[
Abstract (PDF)
|
Poster (PDF)
]
[88] ANUSF, ANU, April 2000, The AMSTERDAM DENSITY FUNCTIONAL code on the Fujitsu VPP300 and VPP5000: Load module compatibility on the VPP5000 and investigation of source code tuning for the VPP.
[89] ANUSF, ANU, April 2000, CADPAC 6.5 on the Fujitsu VPP300, VPP5000 and Sun E3500: Performance and Profiles.
[90] University of Göteborg, August 2000, The Reference System Equilibraiton Method: Mathematica Implementation.
[91-92] Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan, September 2000, Intramolecular Vibrational energy Redistribution: Determining the Dynamics of Chemical Reaction; A Statistical and Dynamical Approach to Unimolecular Reactions.
[93] World Chemistry Congress, Brisbane, July 2001, Prediction of Absolute Rate Coefficients and Product Branching Ratios in the C(3P)+Allene System.
[94-96] 7th Australian Modelling Workshop, Canberra, October 2001, Modelling of Complex Bimolecular Reactions: The C(3P)+Allene System; Modelling of Collisional Energy Transfer in the CO2-Ar System; Statistical and Dynamical Calculations of the Reaction Rate for Anharmonic Polyatomic Systems.
[97] Department of Chemistry, University of Queensland, December 2001, Modelling of Complex Bimolecular Reactions: The C(3P)+Allene System.
[98] Department of Physical Chemistry, University of Goteborg, May 2002, Modelling of Complex Bimolecular Reactions: The C(3P)+Allene System.
[ANU | Research School of Chemistry | Department of Chemistry | Local Home]