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Publications

Book Chapters

·   M. J. T. Jordan, D. L. Crittenden and K. C. Thompson, “Quantum Effects in Loosely Bound Complexes”, in Advances in Quantum Diffusion Monte Carlo, J. B. Anderson, S. R. Rothstein Eds.; American Chemical Society: Washington D. C.; 2007 pdf (517 kB)

 

Journal Articles

·    K. C. Thompson, D. L. Crittenden, S. H. Kable and M. J. T. Jordan "Theoretical Investigations of the Photodissociation of T1 Acetaldehyde: CH3OH ® CH3 + HCO", J. Chem. Phys., 124, 044302 (2006). pdf (277 kB)

·    D. L. Crittenden, A. Park, J. Qui, R. B. Silverman, R. K. Duke, G. A. R. Johnston, M. J. T. Jordan and M. Chebib "Enantiomers of cis-constrained and flexible 2-substituted GABA analogues exert opposite effects at recombinant GABAC receptors", Bioorganic and Medicinal Chemistry, 14, 447-455 (2006). pdf (430 kB)

·    D. L. Crittenden, M. Chebib and M. J. T. Jordan "Quantitative Structure-Activity Relationships of GABAC receptor agonists", J. Mol. Struct. (Theochem, 755, 81-89 (2005). pdf (222 kB)

·    D. L. Crittenden, R. J. Kumar, J. Hanrahan, M. Chebib and M. J. T. Jordan "The Stabilisation of Zwitterions in Solution: Phosphonic and Phosphinic Acid GABA analogues", J. Phys. Chem. A, 109, 8398-8409 (2005). pdf (646 kB)

·    D. L. Crittenden, M. Chebib and M. J. T. Jordan “The Stabilisation of Zwitterions in Solution: GABA Analogues” J. Phys. Chem. A, 109, 4195-4201 (2005). pdf (471 kB)

·    K. C. Thompson, D. L. Crittenden and M. J. T. Jordan “CH5+: Chemistry’s Chameleon Unmasked” J. Am. Chem. Soc., 127, 4954-4958 (2005). pdf (186 kB)

·    D. L. Crittenden, K. C.Thompson and M. J. T. Jordan “On the Extent of Intramolecular Hydrogen Bonding in Gas-Phase and Hydrated 1,2-Ethanediol” J. Phys. Chem. A 109, 2971-2977 (2005). pdf (99 kB)

·    D. L. Crittenden and M. J. T. Jordan “Interpolated Potential Energy Surfaces: How Accurate do the Second Derivatives Have to Be?” J. Chem. Phys., 122, 044102 (2005). pdf (86 kB)

·    D. L. Crittenden, K. C. Thompson, M. Chebib and M. J. T. Jordan “Efficiency Considerations in the Construction of Interpolated Potential Energy Surfaces for the Calculation of Quantum Observables by Diffusion Monte Carlo” J. Chem. Phys. 121, 9844-9854 (2004). pdf (320 kB)

·    D. L. Crittenden, M. Chebib and M. J. T. Jordan “The Stabilisation of Zwitterions in Solution: g-Aminobutyric Acid (GABA)” J. Phys. Chem. A 108, 203-211 (2004). pdf (145 kB)

·    M. J. T. Jordan and K. C. Thompson “The Response of a Molecule to an External Electric Field: Predicting Structural and Spectroscopic Change”, Chem. Phys. Lett. 370, 14-20 (2003). pdf (961 kB)

·    M. J. T. Jordan and J. V. Castro “Determination of the Particle Size of a Colloidal Dispersion” Aust J. Ed. Chem. in press, accepted November 8 2002.

·    J. E. Del Bene and M. J. T. Jordan “  To What Extent Do External Fields and Vibrational and Isotopic Effects Influence NMR Coupling Constants?  Two-Bond Cl-N Spin-Spin Coupling Constants (2hJCl-N) in Model ClH:NH3 Complexes” J. Phys. Chem. A 106, 5385-5392 (2002).

·    J. S.-S. Toh, M. J. T. Jordan, B. Husowitz and J. E. Del Bene “Can proton-shared or ion-pair hydrogen bonds be produced in uncharged complexes? A systematic ab initio study of the structures and selected NMR and IR properties of complexes with N-H-N hydrogen bonds” J. Phys. Chem. A. 105, 10906-10914 (2001).

·    M. J. T. Jordan, J. S.-S. Toh and J. E. Del Bene, “Vibrational averaging of NMR properties for an N-H-N hydrogen bond” Chem Phys Lett. 346 288-192 (2001).

·    J. E. Del Bene, M. J. T. Jordan, S. A. Perera and R. J. Bartlett, “Vibrational effects on the F-F spin-spin coupling constant (2hJFF) in FHF- and FDF-”, J. Phys. Chem A, 105, 8399-8402 (2001).

·    J. E. Del Bene and M. J. T. Jordan, “What a difference a decade makes: progress in ab initio studies of the hydrogen bond”, invited paper for a special issue of Theochem to celebrate the 10th CCTCC, Theochem, 573, 11-23 (2001).

·    K. Chapman, D. Crittenden, J. Bevitt, M. J. T. Jordan and J. E. Del Bene, “Relating environmental effects and structures, IR and NMR properties of hydrogen-bonded complexes: ClH:pyridine”, J. Phys. Chem. A., 105, 5442-5449 (2001).

·    J. Bevitt, K. Chapman, D. Crittenden, M. J. T. Jordan and J. E. Del Bene, “An ab initio study of anharmonicity and field effects in hydrogen-bonded complexes of the deuterated analogues of HCl and HBr with NH3 and N(CH3)3”, J. Phys. Chem. A., 105, 3371-3378 (2001).

·    R. P. A. Bettens, D. H. Zhang, M. J. T. Jordan, and M. A. Collins “Ab initio potential energy surface for the reactions between H2O and H”, J. Chem. Phys., 112, 10162-72 (2000).

·    J. E. Del Bene and M. J. T. Jordan, “Vibrational spectroscopic and NMR properties of hydrogen-bonded complexes: do they tell us the same thing?”, J. Am. Chem. Soc., 122, 4794-4797 (2000).

·    M. J. T. Jordan and J. E. Del Bene, “Unravelling environmental effects on hydrogen-bonded complexes: matrix effects on the structures and proton stretching frequencies of hydrogen-halide complexes with ammonia and trimethylamine”, J. Am. Chem. Soc., 122, 2101-2115 (2000).

·    J. E. Del Bene and M. J. T. Jordan, “Vibrational Spectroscopy of the Hydrogen Bond: An Ab Initio Chemical Perspective”, Int. Rev. in Phys. Chem., Vol. 18, no. 1, 119-162 (1999). Invited review article, edited by D.C. Clary.

·    J. E. Del Bene and M. J. T. Jordan, “A comparative study of vibrational anharmonicity in the bihalide anions XHX: X=F, Cl and Br”, Spectrochimica Acta, Part A, 55, 719-729 (1999). An invited paper in a special issue entitled “Theoretical Spectroscopy: State of the Science” edited by T.J. Lee and M. Head-Gordon.

·    K. C. Thompson, M. J. T. Jordan and M. A. Collins, “Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates”, J. Chem. Phys., 108, 8302-8316 (1998).

·    J. E. Del Bene and M. J. T. Jordan, “A comparative study of anharmonicity and matrix effects on the complexes XH:NH3, X=F, Cl and Br”, J. Chem. Phys., 108, 3205-3212 (1998).

·    K. C. Thompson, M. J. T. Jordan and M. A. Collins, “Molecular potential energy surfaces by interpolation in Cartesian coordinates”, J. Chem. Phys., 108, 564-578 (1998).

·    J. E. Del Bene, M. J. T. Jordan, P. M. W. Gill and A. D. Buckingham, “An ab initio study of anharmonicity and matrix effects on the hydrogen-bonded BrH:NH3 complex”, Mol. Phys., 92, 429-439 (1997). Invited contribution to a special issue of Molecular Physics in honour of Professor John Pople, Nobel Laureate in Chemistry, ed N. C. Handy.

·    M. J. T. Jordan and D. C. Clary, “Classical and Approximate Quantum Investigations of Vibrational Energy Transfer in S1 p-difluorobenzene”, J. Chem. Phys., 106, 5439-5453 (1997).

·    D. C. Clary, J. K. Gregory, M. J. T. Jordan and E. Kauppi, “Calculation of the Photodetachment Spectrum for H3O”, Faraday Trans., 93, 747-753 (1997). An invited paper in a special issue of Faraday Transactions entitled “Quantum Theory of Chemical Reactions” edited by D.C. Clary.

·    M. J. T. Jordan and M. A. Collins, “An Interpolated UHF Potential Energy Surface for the OH+H2 ® H2O+H Reaction”, J. Chem. Phys.,104, 4600-4610 (1996).

·    M. J. T. Jordan, K. C. Thompson and M. A. Collins, “The Utility of Higher Order Derivatives in Constructing Molecular Potential Energy Surfaces by Interpolation”, J. Chem. Phys., 103, 9669, (1995).

·    M. J. T. Jordan, R. G. Gilbert, “Classical Trajectory Studies of the Reaction CH4+H ® CH3+H2”, J. Chem. Phys., 102, 5669, (1995)

·    M. J. T. Jordan, K. Thompson and M. A. Collins, “Convergence of Molecular Potential Energy Surfaces by Interrpolation: Application to the OH+H2 ® H2O+H Reaction”, J. Chem. Phys., 102, 5647, (1995).

·    M. J. T. Jordan, S. C. Smith and R. G. Gilbert, “Variational Transition State Theory: A Simple Model for Dissociation and recombination of Small Species”, J. Phys. Chem., 95, 8685 (1991).

·    M. J. Jordan and J. E. Gready, “Guanadinium-Type Stabilisation and its Biological Implications. 2. The Doubly-Extended-Guanadine Series”, J. Comput. Chem., 10, 186 (1989).

 

Other Publications

·    D. L. Crittenden, K. C. Thompson, R. P. A. Bettens, M. J. T. Jordan and M. A. Collins Grow 2.2, available from the authors: contact m.jordan@chem.usyd.edu.au

·    D. L. Crittenden and M. J. T. Jordan “Interpolated Potential Energy Surfaces: How Accurate do the Second Derivatives Have to Be?”, Virt. J. Biol. Phys. Res., 9(2) (2005), www.vjbio.org.  Selected for publication by the editor.

·    D. L. Crittenden, K. C. Thompson, M. Chebib and M. J. T. Jordan “Efficiency Considerations in the Construction of Interpolated Potential Energy Surfaces for the Calculation of Quantum Observables by Diffusion Monte Carlo” 8(10), Virt. J. Biol. Phys. Res., (2004), www.vjbio.org.  Selected for publication by the editor.

·    M. J. T. Jordan and J. V. Castro “Determination of the Particle Size of a Colloidal Dispersion” APCELL database, www.apcell.org.au, (2002).

·    M. J. T. Jordan in Faraday Discussions: General Discussion no. 102 “Unimolecular Reaction Dynamics” 1995 pages 85 and 451.

·    R. G. Gilbert, S. C. Smith and M. J. T. Jordan, “UNIMOL program suite: Calculation of Rate Coefficients for Unimolecular and Recombination Reactions”, 2nd edition (1993), available from the authors, Department of Physical and Theoretical Chemistry, University of Sydney, NSW, Australia, 2006.

·    R. G. Gilbert, S. C. Smith, M. J. T. Jordan “UNIMOL program suite: Calculation of Rate Coefficients for Unimolecular and Recombination Reactions” (1990), available from the authors, School of Chemistry, University of Sydney, NSW, Australia, 2006.