ORCID as entered in ROS
https://orcid.org/0000-0001-9791-5394
Select Publications
Journal articles
, 2015, 'Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD
, 2015, 'Large electric-field-induced strain in centrosymmetric crystals of a dipolar ruthenium alkynyl complex', Physical Chemistry Chemical Physics, 17, pp. 10781 - 10785, http://dx.doi.org/10.1039/c5cp00528k
, 2015, 'Explicit calculation of the excited electronic states of the photosystem II reaction centre', Physical Chemistry Chemical Physics, 17, pp. 3295 - 3302, http://dx.doi.org/10.1039/c4cp04468a
, 2014, 'DFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces', Journal of Physical Chemistry C, 118, pp. 26926 - 26930, http://dx.doi.org/10.1021/jp509863t
, 2014, 'Ab initio modeling of the effect of oxidation coupled with H
, 2014, 'Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms', Journal of Chemical Physics, 140, http://dx.doi.org/10.1063/1.4868637
, 2013, 'Electron-pinned defect-dipoles for high-performance colossal permittivity materials', Nature Materials, 12, pp. 821 - 826, http://dx.doi.org/10.1038/nmat3691
, 2013, 'Basis expansion leaping: A new method to solve the time-dependent schrödinger equation for molecular quantum dynamics', Physical Review Letters, 110, http://dx.doi.org/10.1103/PhysRevLett.110.263202
, 2013, 'Catalyzed rehydrogenation of NaAlH
, 2012, 'Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity', Journal of Chemical Physics, 137, http://dx.doi.org/10.1063/1.4757149
, 2012, 'ChemInform Abstract: Proposed Mechanisms for the Catalytic Activity of Ti in NaAlH4', ChemInform, 43, http://dx.doi.org/10.1002/chin.201223203
, 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, 116, pp. 4705 - 4711, http://dx.doi.org/10.1021/jp3018869
, 2012, 'Growing fragmented potentials for gas-surface reactions: The reaction between hydrogen atoms and hydrogen-terminated silicon (111)', Journal of Physical Chemistry C, 116, pp. 7793 - 7802, http://dx.doi.org/10.1021/jp212409e
, 2012, 'Proposed mechanisms for the catalytic activity of Ti in NaAlH
, 2012, 'A comment on "prediction of crystal structure, lattice dynamical, and mechanical properties of CaB
, 2011, 'N + CN → C + N
, 2011, 'A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials', Physical Chemistry Chemical Physics, 13, pp. 13410 - 13420, http://dx.doi.org/10.1039/c0cp02702b
, 2011, 'Potential energy surfaces for gas-surface reactions', Physical Chemistry Chemical Physics, 13, pp. 8379 - 8391, http://dx.doi.org/10.1039/c0cp01843k
, 2010, 'Reaction dynamics of H
, 2010, 'Calcium borohydride for hydrogen storage: A computational study of Ca(BH
, 2010, 'Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets', Chemical Physics Letters, 489, pp. 242 - 247, http://dx.doi.org/10.1016/j.cplett.2010.02.068
, 2009, 'The dynamics of the H2 + CO+ reaction on an interpolated potential energy surface', Journal of Chemical Physics, 130, http://dx.doi.org/10.1063/1.3156805
, 2009, 'Spin state splitting in carbon gasification models', Journal of Physical Chemistry A, 113, pp. 3299 - 3302, http://dx.doi.org/10.1021/jp900415j
, 2009, 'Numerical solution methods for large, difficult kinetic master equations', Theoretical Chemistry Accounts, 124, pp. 303 - 317
, 2008, 'Ca (Al H4)2, CaAl H5, and Ca H2 +6LiB H4: Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra', Journal of Chemical Physics, 128, http://dx.doi.org/10.1063/1.2937917
, 2008, 'Statistical modelling of NH+/ND+ + H
, 2008, 'OH-initiated oxidation of toluene. 3. Low-energy routes to cresol and oxoheptadienal', Journal of Physical Chemistry A, 112, pp. 1572 - 1575, http://dx.doi.org/10.1021/jp710446r
, 2007, 'Adiabatic capture theory applied to N + NH → N
, 2007, 'The importance of vibrations in modelling complex metal hydrides', Journal of Alloys and Compounds, 446-447, pp. 455 - 458, http://dx.doi.org/10.1016/j.jallcom.2007.01.050
, 2007, 'Molecular dynamics simulations of type-sII hydrogen clathrate hydrate close to equilibrium conditions', Journal of Physical Chemistry C, 111, pp. 13044 - 13052, http://dx.doi.org/10.1021/jp071006e
, 2007, 'OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path', The Journal of Physical Chemistry A, 111, pp. 3686 - 3690
, 2007, 'OH-initiated oxidation of toluene. 2. Master equation simulation of toluene oxide isomerization', The Journal of Physical Chemistry A, 111, pp. 3691 - 3696
, 2006, 'A computational study of the pyrrole⋯CO and pyridine⋯CO complexes', Journal of Molecular Structure: THEOCHEM, 775, pp. 107 - 111, http://dx.doi.org/10.1016/j.theochem.2006.08.023
, 2006, 'The H-D isotope effect in the stability of lithium alanate', Chemical Physics Letters, 423, pp. 102 - 105, http://dx.doi.org/10.1016/j.cplett.2006.03.058
, 2006, 'First crystal structure studies of CaAlH
, 2006, 'Quasiharmonic approximation applied to LiBH4 and its decomposition products', Physical Review B - Condensed Matter and Materials Physics, 73, http://dx.doi.org/10.1103/PhysRevB.73.174302
, 2006, 'The crystal structure and surface energy of NaAlH
, 2006, 'First Crystal Structure Studies of CaAlH5.', ChemInform, 37, http://dx.doi.org/10.1002/chin.200631005
, 2005, 'Orbital-free density functional theory applied to NaAlH
, 2005, 'Theoretical calculation of the energy of formation of LiBH
, 2004, 'On the microscopic mechanism of carbon gasification: A theoretical study', Carbon, 42, pp. 2921 - 2928
, 2003, 'Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver', The Journal of chemical physics, 119, pp. 12729 - 12740
, 2003, 'Fast, scalable master equation solution algorithms. IV. Lanczos iteration with diffusion approximation preconditioned iterative inversion', The Journal of chemical physics, 119, pp. 12741 - 12748
, 2003, 'Selecting methods to solve multi-well master equations', Journal of Theoretical and Computational Chemistry, 2, pp. 179 - 191
, 2002, 'Progress toward calculation of carbon gasification thermal rate constants.', ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 224, pp. U557 - U557, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000177422202834&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
, 2002, 'Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion', Carbon, 40, pp. 2341 - 2349
, 2002, 'Time-dependent master equation simulation of complex elementary reactions in combustion: Application to the reaction of 1 CH 2 with C 2 H 2 from 300–2000 K', Faraday discussions, 119, pp. 159 - 171
, 2001, 'Time evolution in the unimolecular master equation at low temperatures: full spectral solution with scalable iterative methods and high precision', Computer physics communications, 141, pp. 39 - 54
, 2000, 'A master equation model for bimolecular reaction via multi-well isomerizing intermediates', Physical Chemistry Chemical Physics, 2, pp. 793 - 803
, 2000, 'Solving the unimolecular master equation with a weighted subspace projection method', Journal of Computational Chemistry, 21, pp. 592 - 606
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https://orcid.org/0000-0001-9791-5394