Collins, Professor Michael A. BSc PhD Sydney - Theoretical
Chemical Physics
Netzloff HM, Collins MA Ab initio energies of
nonconducting crystals by systematic fragmentation. J. Chem.
Phys. (2007), 127(13), 134113/1-13. http://dx.doi.org/10.1063/1.2768534
Godsi O, Evenhuis C R, Collins M A Interpolation of
multidimensional diabatic potential energy matrices. J. Chem.
Phys. (2006), 125(10), 104105/1-18. http://dx.doi.org/10.1063/1.2338912
Moyano G E, Jones S A, Collins M A Ab initio
interpolated potential energy surface and classical reaction dynamics for
HCO++H, HOC++H, and deuterated analogues. J.
Chem. Phys. (2006) 124(12), 124318/1-8. http://dx.doi.org/10.1063/1.2181571
Netzloff H M, Collins M A, Gordon M S Growing
multiconfigurational potential energy surfaces with applications to
X+H2 (X=C,N,O) reactions. J. Chem.
Phys. (2006) 124(15), 154104/1-12. http://dx.doi.org/10.1063/1.2185641
Schwerdtfeger P, Gaston N, Krawczyk RP, Tonner R, Moyano GE
Extension of the Lennard-Jones potential: theoretical investigations
into rare-gas clusters and crystal lattices of He, Ne, Ar, and Kr using
many-body interaction expansions. Phys. Rev. B: Condens. Matter
Mater. Phys. (2006), 73(6), 064112/1-19. http://dx.doi.org/10.1103/PhysRevB.73.064112
Evenhuis, C.R., Lin, X., Zhang, D.H.,
Yarkony, D., Collins, M.A. Interpolation of diabatic potential-energy
surfaces: quantum dynamics on ab initio surfaces. J. Chem.
Phys. (2005), 123(13), 134110/1-12. http://dx.doi.org/10.1063/1.2047569
Moyano, G.E., Collins, M.A.
Interpolated potential energy surface for abstraction and exchange
reactions of NH3 + H and deuterated analogues. Theor.
Chem. Acc. (2005), 113(4), 225-232. http://dx.doi.org/10.1007/s00214-004-0626-8
Crespos, C., Collins, M.A., Pijper,
E., Kroes, G.J. Application of the modified Shepard interpolation
method to the determination of the potential energy surface for a
molecule–surface reaction: H2 + Pt(111). J.
Chem. Phys. (2004), 120(5), 2392–2404.
Evenhuis, C.R., Collins, M.A.
Interpolation of diabatic potential energy surfaces. J.
Chem. Phys. (2004), 121(6), 2515–2527.
Lee, J., Dong, E., Jin, D., Song, K., Collins, M.A.
Classical trajectory studies of the photodissociation reaction of
sym-triazine. Phys. Chem. Chem. Phys. (2004), 6(5), 945-948.
Moyano, G.E., Collins, M.A.
Molecular potential energy surfaces by interpolation: Strategies
for faster convergence. J. Chem. Phys. (2004), 121(20),
9769–9775.
Moyano, G.E., Pearson, D., Collins,
M.A. Interpolated potential energy surfaces and dynamics for atom
exchange between H and H3+, and D and
H3+.
J. Chem. Phys. (2004), 121(24), 12396–12401.
Zhang D H, Yang M, Collins M A, Lee S-Y
Reaction dynamics of polyatomic systems: from A + BCD → AB + CD
to X + YCZ3 → XY + CZ3. NATO Sci. Ser. II (2004), 145,
279-303.
Brouard, M., Burak, I., Marinakis, S., Minayev, D., O'Keeffe, P., Vallance, C., Aoiz, F.J., Bañares, L., Castillo, J.F., Zhang, D.H., Xie, D., Yang, M., Lee, S. Y., Collins, M.A. Cross section for the H + H2O abstraction reaction: experiment and theory. Phys. Rev. Lett. (2003) 90, 093201-093204.
Brouard, M., Burak, I., Minayev, D., O'Keeffe, P., Vallance, C., Aoiz, F.J., Bañares, L., Castillo, J.F., Zhang, D.H., Collins, M.A. The dynamics of the H+D2O → OD+HD reaction at 2.5 eV: experiment and theory. J. Chem. Phys. (2003), 118(3), 1162-1174.
Castillo, J.F., Collins, M.A., Aoiz, F.J., Bañares, L. Quasiclassical trajectory study of the dynamics of the H+N2O reaction on a new potential energy surface. J. Chem. Phys. (2003), 118(16), 7303-7312.
Collins, M.A., Radom, L. Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions. J. Chem. Phys. (2003), 118(14), 6222-6229.
Coote, M.L., Collins, M.A., Radom, L. Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax. Mol. Phys. (2003), 101(9), 1329-1338.
Crespos, C., Collins, M.A., Pijper, E., Kroes, G.J. Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction: H2 + Pt(111). Chem. Phys. Lett. (2003), 376, 566-575.
Moyano, G.E., Collins, M.A. Interpolated potential energy surface
and classical dynamics for H3++HD and
H3++D2. J. Chem. Phys.
(2003), 119(11), 5510-5517.
Bettens, R.P.A., Collins, M.A. Multiple surface long-range interaction potentials between C (3Pj) and closed-shell molecules. J. Chem. Phys. (2002), 116(1), 101-104.
Collins, M.A. Molecular potential-energy surfaces for chemical reaction dynamics. Theor. Chem. Acc. (2002), 108(6), 313-324.
Zhang, D.H., Yang, M., Collins, M.A., Lee, S.-Y. Probing the
transition state via photoelectron and photodetachment spectroscopy of
H3O-. Proc. Nat. Acad. Sci. (2002),
99(18), 11579-11582.
Bettens, R.P.A., Collins, M.A. Capture rates for collisions of C(3Pj) and Ge(1S0) with unsaturated hydrocarbons. J. Chem. Phys. (2001), 114(23), 10342-10354.
Bettens, R.P.A., Collins, M.A. Erratum: "Potential energy surfaces and dynamics for the reactions between C(3P) and H3+ (1A1’)" [J. Chem. Phys. 108, 2424 (1998)]. J. Chem. Phys. (2001), 114(14), 6490.
Fuller, R.O., Bettens, R.P.A., Collins, M.A. Interpolated potential-energy surface and reaction dynamics for BH++H2. J. Chem. Phys. (2001), 114(24), 10711-10716.
Song, K., Collins, M.A. A classical trajectory study of sym-triazine photodissociation on an interploated potential energy surface. Chem. Phys. Lett. (2001), 335, 481-488.
Yang, M., Zhang, D.H., Collins, M.A., Lee, S.-Y. Quantum dynamics on new potential energy surfaces for the H2 + OH → H2O + H reaction. J. Chem. Phys. (2001), 114(11), 4759-4762.
Yang, M., Zhang, D.H., Collins, M.A., Lee, S.-Y. Ab initio
potential-energy surfaces for the reactions OH+H2 ↔
H2O+H. J. Chem. Phys. (2001), 115(1), 174-178.
Bettens, R.P.A., Collins, M.A., Jordan, M.J.T., Zhang, D.H. Ab initio potential energy surface for the reactions between H2O and H. Journal of Chemical Physics, 112, 10162-10172 (2000).
Collins, M.A., Petrie, S., Chalk, A.J., Radom, L. Proton-transport catalysis and proton-abstraction reactions: An ab initio dynamical study of X+ HOC+ and XH++CO (X=Ne, Ar, and Kr). Journal of Chemical Physics, 112, 6625-6634 (2000).
Millar, T.J., Herbst, E., Bettens, R.P.A. Large molecules in the envelope surrounding IRC+10216. Monthly Notices of the Royal Astronomical Society, 316, 195-203 (2000).
Zhang, D.H., Collins, M.A., Lee, S.-Y. First-principles theory for
the H + H2O, D2O reactions.
Science, 290, 961-963 (2000).
Bettens, R.P.A., Collins, M.A. Learning to interpolate molecular potential energy surfaces with confidence: a Bayesian approach. Journal of Chemical Physics, 111, 816-826 (1999).
Bettens, R.P.A., Hansen, T.A., Collins, M.A. Interpolated potential energy surface and reaction dynamics for O(3P) + H3+ (1A1’) and OH+(3Σ-) + H2(1Σg+). Journal of Chemical Physics, 111, 6322-6332 (1999).
Collins, M.A., Bettens, R.P.A. Potential energy surface for the reactions BeH2 + H ↔ BeH + H2. Physical Chemistry Chemical Physics, 1, 939-945 (1999).
Collins, M.A., Zhang, D.H. Application of interpolated potential energy surfaces to quantum reactive scattering. Journal of Chemical Physics, 111, 9924-9931 (1999).
Duncan, A.H., Collins, M.A. Construction of interpolated potential energy surfaces using constrained dynamics: Application to rotational inelastic scattering. Journal of Chemical Physics, 111, 1346-1353 (1999).
Ruffle, D.P., Bettens, R.P.A., Terzieva, R.,
Herbst, E. The abundance of C7- in diffuse
clouds. The Astrophysical Journal, 523, 678-682
(1999).
Bettens, R.P.A., Collins, M.A. Interpolated potential energy surface and dynamics for the reactions between N (4S) and H3+ (1A’1). Journal of Chemical Physics, 109, 9728-9736 (1998).
Bettens, R.P.A., Collins, M.A. Potential energy surfaces and dynamics for the reactions between C (3P) and H3+ (1A’1). Journal of Chemical Physics, 108, 2424-2433 (1998).
Frankcombe, T.J., Stranger, R., Schranz, H.W. The intermolecular potential energy surface of CO2-Ar and its effect on collisional energy transfer. Internet Journal of Chemistry, 1/12 (1998).
Petrie, S. Pitfalls for the frozen-core approximation: Gaussian-2 calculations on the sodium cation affinities of diatomic fluorides. Journal of Physical Chemistry A, 102, 6138-6151 (1998).
Petrie, S. Proton affinities of dicyanogen isomers: Is there a preferred site of protonation for CNCN? Journal of Physical Chemistry A, 102, 7835-7840 (1998).
Petrie, S. Thermochemistry of the aluminum halides: A theoretical appraisal. Journal of Physical Chemistry A, 102, 7828-7834 (1998).
Schranz, H.W. Chemistry and the World Wide Web. Chemistry in Australia, 65 (11), 9-11 (1998).
Thompson, K.C., Jordan, M.J.T., Collins, M.A. Molecular potential energy surfaces by interpolation in Cartesian coordinates. Journal of Chemical Physics, 108, 564-578 (1998).
Thompson, K.C., Jordan, M.J.T., Collins, M.A. Polyatomic molecular
potential energy surfaces by interpolation in local internal
coordinates. Journal of Chemical Physics, 108,
8302-8316 (1998).
Thompson, K.C., Collins, M.A. Molecular potential energy surfaces by interpolation: Further refinements. Journal of the Chemical Society, Faraday Transactions, 93, 871-878 (1997).
Zhang, F., Collins, M.A. Molecular modelling and simulation of deoxyribonucleic acids. International Congress on Modelling and Simulation Proceedings, 2, 528-532 (1997).
Zhang, F. Operator splitting integrators for constant-temperature
molecular dynamics. Journal of Chemical Physics, 106,
6102-6106 (1997).
Collins, M.A. The interface between electronic structure theory and reaction dynamics by reaction path methods. Advances in Chemical Physics, 93, 389-453 (1996).
Jordan, M.J.T., Collins, M.A. An interpolated unrestricted Hartree-Fock potential energy surface for the OH + H2 → H2O + H reaction. Journal of Chemical Physics, 104, 4600-4610 (1996).
Ming, L., Nordholm, S and Schranz, H.W. On the estimation of anharmonic densities of states of molecules. Chemical Physics Letters, 248, 228-236 (1996).
Schranz, H.W. Mode to mode energy flow amongst the ring modes of benzene. Journal of Molecular Structure (Theochem), 368, 119-124 (1996).
Schranz, H.W., Collins, M.A. Intramolecular vibrational energy redistribution and torsional isomerisation: A model classical and quantum study. In Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, The Lausanne Conference, Lausanne, 4-8 September 1995, (Ed. M. Chergui) World Scientific, Singapore, 206-209 (1996).
Schranz, H.W. and Sewell, T.D. Statistical and dynamical behaviour in the unimolecular reaction dynamics of polyatomic molecules. Journal of Molecular Structure (Theochem), 368, 125-131 (1996).
Schranz, H.W., Sewell, T.D. and Nordholm, S. Statistical and dynamical behaviour in the isomerisation of methyl isocyanide. In Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, The Lausanne Conference, Lausanne, 4-8 September 1995, (Ed. M. Chergui) World Scientific, Singapore, 202-205 (1996).