Habershon, Scott, Manolopoulos, D. E., Markland, T. E. and Miller, III, T. F. (2013) Ring-polymer molecular dynamics : quantum effects in chemical dynamics from classical trajectories in an extended phase space. Annual Review of Physical Chemistry, Vol.64 . pp. 387-413. ISSN 0066-426X (In Press)

Habershon, Scott. (2012) Linear dependence and energy conservation in Gaussian wavepacket basis sets. Journal of Chemical Physics, Vol. 136 (No. 1). 014109. ISSN 1089-7690

Habershon, Scott. (2012) Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics. The Journal of Chemical Physics, Vol. 136 (No. 5). 054109. ISSN 1089-7690

Habershon, Scott and Manolopoulos, D. E.. (2011) Free energy calculations for a flexible water model. Physical Chemistry Chemical Physics, Vol. 13 . pp. 19714-19727. ISSN 1463-9084

Habershon, Scott and Manolopoulos, David E.. (2011) Thermodynamic integration from classical to quantum mechanics. Journal of Chemical Physics , Vol. 135 (No. 22). p. 224111. ISSN 1089-7690

Reilly, A. M., Habershon, Scott, Morrison, C. A. and Rankin, D. W. H.. (2010) Simulating thermal motion in crystalline phase-I ammonia. Journal of Chemical Physics , Vol. 132 (No. 13). p. 134511. ISSN 1089-7690

Reilly, A. M., Habershon, Scott, Morrison, C. A. and Rankin, D. W. H.. (2010) Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations. Journal of Chemical Physics , Vol. 132 (No. 9). 094502. ISSN 1089-7690

Habershon, Scott and Manolopoulos, D. E.. (2009) Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water. Journal of Chemical Physics, Vol. 131 (No. 24). p. 244518. ISSN 1089-7690

Habershon, Scott, Markland, T. E. and Manolopoulos, D. E.. (2009) Competing quantum effects in the dynamics of a flexible water model. Journal of Chemical Physics, Vol. 131 (No. 2). 024501. ISSN 1089-7690

Habershon, Scott, Fanourgakis, G. S. and Manolopoulos, D. E.. (2008) Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water. Journal of Chemical Physics , Vol. 129 (No. 7). 074501. ISSN 1089-7690

Markland, T. E., Habershon, Scott and Manolopoulos, D. E.. (2008) Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice. Journal of Chemical Physics , Vol. 128 (No. 19). p. 194506. ISSN 1089-7690

Huang, X. C., Habershon, Scott and Bowman, J. M.. (2008) Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl-(H2O) and H+(H2O)(2). Chemical Physics Letters, Vol. 450 (No. 4-6). p. 253. ISSN 1873-4448

Habershon, Scott, Braams, B. J. and Manolopoulos, D. E.. (2007) Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics. Journal of Chemical Physics , Vol. 127 (No. 17). p. 174108. ISSN 1089-7690

Zhou, Z. F., Siegler, V., Cheung, E. Y., Habershon, Scott, Harris, K. D. M. and Johnston, R. L.. (2007) Advantages of a redefinition of variable-space in direct-space structure solution from powder X-ray diffraction data. ChemPhysChem, Vol. 8 (No. 5). pp. 650-653. ISSN 1439-7641

Habershon, Scott and Zewail, A. H.. (2006) Determining molecular structures and conformations directly from electron diffraction using a genetic algorithm. ChemPhysChem, Vol. 7 (No. 2). p. 353. ISSN 1439-7641

Habershon, Scott, Cheung, E. Y., Harris, K. D. M. and Johnston, R. L.. (2004) An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data. Chemical Physics Letters, Vol. 390 (No. 4-6). pp. 394-398. ISSN 1873-4448

Alavi, A., Brown, R. J. C., Habershon, Scott, Harris, K. D. M. and Johnston, R. L.. (2004) Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 102 (No. 9-10). p. 869. ISSN 1362-3028

Habershon, Scott, Cheung, E. Y., Harris, K. D. M. and Johnston, R. L.. (2004) Powder diffraction indexing as a pattern recognition problem: A new approach for unit cell determination based on an artificial neural network. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 108 (No. 5). p. 711. ISSN 1520-5215

Harris, K. D. M., Habershon, Scott, Cheung, E. Y. and Johnston, R. L.. (2004) Developments in genetic algorithm techniques for structure solution from powder diffraction data. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 219 (No. 12). pp. 838-846.

Habershon, Scott, Harris, K. D. M. and Johnston, R. L.. (2003) Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data. Journal of Computational Chemistry, Vol. 24 (No. 14). p. 1766. ISSN 1096-987X

Harris, K. D. M., Johnston, R. L., Cheung, E. Y., Turner, G. W., Habershon, Scott, Albesa-Jove, D., Tedesco, E. and Kariuki, B. M.. (2002) Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts. CrystEngComm, Vol. 63 . pp. 356-367. ISSN 1466-8033

Habershon, Scott and Manby, F. R.. (2002) Comment on: "Transforms for idempotency purification of density matrices in linear-scaling electronic- structure calculations". Chemical Physics Letters, Vol. 354 (No. 5-6). p. 527. ISSN 1873-4448

Habershon, Scott, Harris, K. D. M., Johnston, R. L., Turner, G. W. and Johnston, J. M.. (2002) Gaining insights into the evolutionary behaviour in genetic algorithm calculations, with applications in structure solution from powder diffraction data. Chemical Physics Letters, Vol. 353 (No. 3-4). p. 185. ISSN 0009-2614

Greig, L. M., Kariuki, B. M., Habershon, Scott, Spencer, N., Johnston, R. L., Harris, K. D. M. and Philp, D.. (2002) Solid-state and solution phase reactivity of 10-hydroxy-10,9-boroxophenanthrene: a model building block for self-assembly processes. New Journal of Chemistry, Vol. 26 (No. 6). p. 701. ISSN 1369-9261

Lanning, O. J., Habershon, Scott, Harris, K. D. M., Johnston, R. L., Kariuki, B. M., Tedesco, E. and Turner, G. W.. (2000) Definition of a 'guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data. Chemical Physics Letters, Vol. 317 (No. 3-5). p. 296. ISSN 1873-4448