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Terry J. Frankcombe - Publications

Affiliations: 
1997-1997 Research School of Chemistry Australian National University, Acton, Australian Capital Territory, Australia 
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38 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Liu Y, Frankcombe TJ, Schmidt TW. Visualizing the 30-Dimensional Electronic Structure of Water: The Emergence of Lone Pairs. The Journal of Physical Chemistry Letters. PMID 31917585 DOI: 10.1021/Acs.Jpclett.9B03528  0.308
2020 Liu Y, Frankcombe TJ, Schmidt TW. Electronic Wavefunction Tiles Australian Journal of Chemistry. 73: 757. DOI: 10.1071/Ch19517  0.32
2019 Liu Y, Kilby P, Frankcombe TJ, Schmidt TW. Electronic transitions of molecules: vibrating Lewis structures. Chemical Science. 10: 6809-6814. PMID 31391902 DOI: 10.1039/C9Sc02534K  0.313
2019 Del Cueto M, Muzas AS, Frankcombe TJ, Martín F, Díaz C. Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface. Physical Chemistry Chemical Physics : Pccp. PMID 31286123 DOI: 10.1039/C9Cp02141H  0.338
2019 Murakami T, Frankcombe TJ. Non-adiabatic quantum molecular dynamics by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method: Multi-set and single-set formalisms. The Journal of Chemical Physics. 150: 144112. PMID 30981261 DOI: 10.1063/1.5084749  0.315
2018 Liu Z, Lu Z, Bosman M, Li N, Frankcombe TJ, Jia G, Tricoli A, Liu Y, Du Y, Yin Z. Photoactivity and Stability Co-Enhancement: When Localized Plasmons Meet Oxygen Vacancies in MgO. Small (Weinheim An Der Bergstrasse, Germany). e1803233. PMID 30334350 DOI: 10.1002/Smll.201803233  0.324
2018 Murakami T, Frankcombe TJ. Accurate quantum molecular dynamics for multidimensional systems by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method. The Journal of Chemical Physics. 149: 134113. PMID 30292206 DOI: 10.1063/1.5046643  0.311
2018 Liu Y, Kilby P, Frankcombe TJ, Schmidt TW. Calculating curly arrows from ab initio wavefunctions. Nature Communications. 9: 1436. PMID 29651029 DOI: 10.1038/S41467-018-03860-2  0.342
2016 Nihill KJ, Hund ZM, Muzas A, Díaz C, Del Cueto M, Frankcombe T, Plymale NT, Lewis NS, Martín F, Sibener SJ. Experimental and theoretical study of rotationally inelastic diffraction of H2(D2) from methyl-terminated Si(111). The Journal of Chemical Physics. 145: 084705. PMID 27586939 DOI: 10.1063/1.4961257  0.346
2016 Liu Y, Frankcombe TJ, Schmidt TW. Chemical bonding motifs from a tiling of the many-electron wavefunction. Physical Chemistry Chemical Physics : Pccp. 18: 13385-94. PMID 27122062 DOI: 10.1039/C6Cp01188H  0.316
2015 D'Arcy JH, Jordan MJ, Frankcombe TJ, Collins MA. H2 Adsorption in a Porous Crystal: Accurate First-Principles Quantum Simulation. The Journal of Physical Chemistry. A. PMID 26322374 DOI: 10.1021/Acs.Jpca.5B06074  0.321
2015 Frankcombe TJ. Explicit calculation of the excited electronic states of the photosystem II reaction centre. Physical Chemistry Chemical Physics : Pccp. 17: 3295-302. PMID 25523136 DOI: 10.1039/C4Cp04468A  0.324
2014 Frankcombe TJ. Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: application to vibrating surface atoms. The Journal of Chemical Physics. 140: 114108. PMID 24655173 DOI: 10.1063/1.4868637  0.317
2013 Hu W, Liu Y, Withers RL, Frankcombe TJ, Norén L, Snashall A, Kitchin M, Smith P, Gong B, Chen H, Schiemer J, Brink F, Wong-Leung J. Electron-pinned defect-dipoles for high-performance colossal permittivity materials. Nature Materials. 12: 821-6. PMID 23812129 DOI: 10.1038/Nmat3691  0.327
2013 Frankcombe TJ. Catalyzed rehydrogenation of NaAlH4: Ti and friends are active on NaH surfaces; Pt and friends are not Journal of Physical Chemistry C. 117: 8150-8155. DOI: 10.1021/Jp311478Y  0.328
2012 Frankcombe TJ, Collins MA, Zhang DH. Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity. The Journal of Chemical Physics. 137: 144701. PMID 23061855 DOI: 10.1063/1.4757149  0.313
2012 Frankcombe TJ, Andersson S. An adiabatic capture theory and quasiclassical trajectory study of C + NO and O + CN on the 2A', 2A", and 4A" potential energy surfaces. The Journal of Physical Chemistry. A. 116: 4705-11. PMID 22524729 DOI: 10.1021/Jp3018869  0.348
2012 Frankcombe TJ, Collins MA. Growing fragmented potentials for gas-surface reactions: The reaction between hydrogen atoms and hydrogen-terminated silicon (111) Journal of Physical Chemistry C. 116: 7793-7802. DOI: 10.1021/Jp212409E  0.32
2011 Frankcombe TJ, Kroes GJ. A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials. Physical Chemistry Chemical Physics : Pccp. 13: 13410-20. PMID 21709922 DOI: 10.1039/C0Cp02702B  0.317
2011 Frankcombe TJ, Collins MA. Potential energy surfaces for gas-surface reactions. Physical Chemistry Chemical Physics : Pccp. 13: 8379-91. PMID 21283905 DOI: 10.1039/C0Cp01843K  0.337
2011 Frankcombe TJ, McNeil SD, Nyman G. N + CN → C + N 2: A global potential energy surface, entrance channel recrossing and the applicability of capture theory Chemical Physics Letters. 514: 40-43. DOI: 10.1016/J.Cplett.2011.08.047  0.315
2010 Le HA, Frankcombe TJ, Collins MA. Reaction dynamics of H(3)(+) + CO on an interpolated potential energy surface. The Journal of Physical Chemistry. A. 114: 10783-8. PMID 20849136 DOI: 10.1021/Jp1060182  0.335
2010 Frankcombe TJ, Collins MA, Worth GA. Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets Chemical Physics Letters. 489: 242-247. DOI: 10.1016/J.Cplett.2010.02.068  0.311
2009 Ramazani S, Frankcombe TJ, Andersson S, Collins MA. The dynamics of the H2 + CO+ reaction on an interpolated potential energy surface. The Journal of Chemical Physics. 130: 244302. PMID 19566148 DOI: 10.1063/1.3156805  0.349
2009 Frankcombe TJ. Spin state splitting in carbon gasification models. The Journal of Physical Chemistry. A. 113: 3299-302. PMID 19275141 DOI: 10.1021/Jp900415J  0.314
2008 Marashdeh A, Frankcombe TJ. Ca(AlH4)2, CaAlH5, and CaH2+6LiBH4: Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra. The Journal of Chemical Physics. 128: 234505. PMID 18570508 DOI: 10.1063/1.2937917  0.336
2008 Frankcombe TJ, Nyman G. Statistical modelling of NH+/ND+ + H2/HD/D2 branching ratios. Physical Chemistry Chemical Physics : Pccp. 10: 3000-13. PMID 18473049 DOI: 10.1039/B801384E  0.358
2008 Frankcombe TJ. OH-initiated oxidation of toluene. 3. Low-energy routes to cresol and oxoheptadienal. The Journal of Physical Chemistry. A. 112: 1572-5. PMID 18225876 DOI: 10.1021/Jp710446R  0.338
2007 Frankcombe TJ, Nyman G. Adiabatic capture theory applied to N+NH-->N2+H at low temperature. The Journal of Physical Chemistry. A. 111: 13163-7. PMID 18044859 DOI: 10.1021/Jp076422D  0.319
2007 Frankcombe TJ, Smith SC. OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path. The Journal of Physical Chemistry. A. 111: 3686-90. PMID 17489547 DOI: 10.1021/Jp067112I  0.312
2007 Frankcombe TJ. The importance of vibrations in modelling complex metal hydrides Journal of Alloys and Compounds. 446: 455-458. DOI: 10.1016/J.Jallcom.2007.01.050  0.32
2006 Frankcombe TJ, Løvvik OM. The crystal structure and surface energy of NaAlH4: a comparison of DFT methodologies. The Journal of Physical Chemistry. B. 110: 622-30. PMID 16471575 DOI: 10.1021/Jp054682U  0.335
2006 Frankcombe TJ, Kroes GJ. The H-D isotope effect in the stability of lithium alanate Chemical Physics Letters. 423: 102-105. DOI: 10.1016/J.Cplett.2006.03.058  0.311
2005 Frankcombe TJ, Kroes GJ, Choly NI, Kaxiras E. Orbital-free density functional theory applied to NaAlH4. The Journal of Physical Chemistry. B. 109: 16554-62. PMID 16853104 DOI: 10.1021/Jp050191Y  0.339
2005 Frankcombe TJ, Kroes GJ, Züttel A. Theoretical calculation of the energy of formation of LiBH4 Chemical Physics Letters. 405: 73-78. DOI: 10.1016/J.Cplett.2005.02.017  0.316
2004 Frankcombe TJ, Smith SC. On the microscopic mechanism of carbon gasification: A theoretical study Carbon. 42: 2921-2928. DOI: 10.1016/J.Carbon.2004.07.002  0.321
2003 Frankcombe TJ, Smith SC. Selecting Methods to Solve Multi-Well Master Equations Journal of Theoretical and Computational Chemistry. 2: 179-191. DOI: 10.1142/S0219633603000483  0.304
2000 Frankcombe TJ, Smith SC, Gates KE, Robertson SH. A master equation model for bimolecular reaction via multi-well isomerizing intermediates Physical Chemistry Chemical Physics. 2: 793-803. DOI: 10.1039/A908180A  0.322
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