Frankcombe, Terry - The Australian National University

个人简介

Terry Frankcombe is the group leader of the Theoretical and computational reactivity research group.His research looks at diabatic potentials and dynamics on coupled surfaces. He lectures in the course Spectroscopic techniques in biophysical chemistry.

研究领域

Theoretical & computational reactivity

近期论文

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Terrett, R, Frankcombe, T, Pace, R et al 2016, 'Effect of concomitant oxidation and deprotonation of hydrated Mn centres in rationalising the FTIR difference silence of D1-Asp170 in Photosystem II', Journal of Inorganic Biochemistry, vol. 155, no. February 2016, pp. 101-104. Chuah, W & Frankcombe, T 2016, 'Deprotonation of Water Ligands in V, Cr, Mn, Fe, and Co Complexes Reduces Oxidation-Driven Carboxylate Ligand Frequency Shifts', Journal of Physical Chemistry B, vol. 120, pp. 2225-2233. Chuah, W, Pace, R, Krausz, E et al 2016, 'Deprotonation of Water/Hydroxo Ligands in Clusters Mimicking the Water Oxidizing Complex of PSII and Its Effect on the Vibrational Frequencies of Ligated Carboxylate Groups', Journal of Physical Chemistry B, vol. 120, pp. 377-385. D'Arcy, J, Jordan, M, Frankcombe, T et al 2015, 'H2 Adsorption in a Porous Crystal: Accurate First-Principles Quantum Simulation', Journal of Physical Chemistry A, vol. 119, no. 50, pp. 12166-12181. Frankcombe, T 2015, 'Explicit calculation of the excited electronic states of the photosystem II reaction centre', Physical Chemistry Chemical Physics, vol. 17, no. 5, pp. 3295-3302. Lau, K, Barlow, A, Moxey, G et al 2015, 'Large electric-field-induced strain in centrosymmetric crystals of a dipolar ruthenium alkynyl complex', Physical Chemistry Chemical Physics, vol. 17, no. 16, pp. 10781-10785. Bernert, T, Krech, D, Kockelmann, W et al 2015, 'Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time-of-Flight Neutron Powder Diffraction Studies', European Journal of Inorganic Chemistry, vol. 2015, no. 33, pp. 5545-5550. Diaz, C, Muzas, A, Cueto, M et al 2015, 'Understanding the rotational excitation in scattering of D2 from CH3-Si(111)', International Conference on Photonic, Electronic and Atomic Collisions, ICPEAC 2015, ed. .Garcia G.Rabadan I., IOP Publishing, United Kingdom, p. 1. Frankcombe, T 2014, 'Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: application to vibrating surface atoms', Journal of Chemical Physics, vol. 140, no. 11, pp. 114108/1-6. Chuah, W, Stranger, R, Pace, R et al 2014, 'Ab initio modeling of the effect of oxidation coupled with HnO deprotonation on carboxylate ligands in Mn/Ca clusters', Journal of Physical Chemistry B, vol. 118, no. 13, pp. 3553-3558. Frankcombe, T 2014, 'DFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces', Journal of Physical Chemistry C, vol. 118, no. 46, pp. 26926-26930. Frankcombe, T 2013, 'Catalyzed rehydrogenation of NaAlH4: Ti and friends are active on NaH surfaces; Pt and friends are not', Journal of Physical Chemistry C, vol. 117, no. 16, pp. 8150-8155. Koch, W & Frankcombe, T 2013, 'Basis expansion leaping: A new method to solve the time-dependent Schr??dinger equation for molecular quantum dynamics', Physical Review Letters, vol. 110, no. 26, pp. 263202/1-5. Hu, W, Liu, Y, Withers, R et al 2013, 'Electron-pinned defect-dipoles for high-performance colossal permittivity materials', Nature Materials, vol. 12, no. 9, pp. 821-826. Frankcombe, T 2012, 'Proposed mechanisms for the catalytic activity of Ti in NaAlH4', Chemical Reviews, vol. 112, no. 4, pp. 2164-2178. Frankcombe, T & Collins, M 2012, 'Growing fragmented potentials for gas-surface reactions: the reaction between hydrogen atoms and hydrogen-terminated silicon (111)', Journal of Physical Chemistry C, vol. 116, no. 14, pp. 7793-7802. Frankcombe, T, Collins, M & Zhang, D 2012, 'Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity', Journal of Chemical Physics, vol. 137, no. 14, pp. 144701/1-10. Frankcombe, T & Andersson, S 2012, 'An Adiabatic Capture Theory and Quasiclassical Trajectory Study of C + NO and O + CN on the 2A', 2A", and 4A" Potential Energy Surfaces', Journal of Physical Chemistry A, vol. 116, no. 19, pp. 4705-4711. Frankcombe, T 2012, 'A comment on "Prediction of crystal structure, lattice dynamical, and mechanical properties of CaB2H2" by Vajeeston et al., Int. J. Hydrogen Energy 36 (2011) 10149-10158', International Journal of Hydrogen Energy, vol. 37, no. 3, pp. 2709-2710. Frankcombe, T & Collins, M 2011, 'Potential energy surfaces for gas-surface reactions', Physical Chemistry Chemical Physics, vol. 13, no. 18, pp. 8379-8391.