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Institute for Quantum Science and Technology

Publications by T. Ziegler

Refereed Journal Publications

20144 publications
  1. T. Ziegler, M. Krykunov and J. Autschbach, Derivation of the RPA (Random Phase Approximation) equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an excited state variational approach based on the ground state functional, Journal of Chemical Theory and Computation 10(9): 3980 - 3986, 15 July 2014.
  2. H. R. Zhekova, M. Krykunov, J. Autschbach and T. Ziegler, Applications of time dependent and time independent density functional theory to the first π to π* transition in cyanine dyes, Journal of Chemical Theory and Computation 10(8): 3299 - 3307, 9 June 2014.
  3. M. Brela, A. Michalak, P. P. Power and T. Ziegler, Analysis of the bonding between two M(μ-NAr#) monomers in the dimeric metal(II) imido complexes {M(μ-NAr#)}2 [M = Si, Ge, Sn, Pb; Ar# = C6H3-2,6-(C6H2-2,4,6-R3)2]. The stabilizing role played by R = Me and iPr, Inorganic Chemistry 53(4): 2325 - 2332, 6 February 2014.
  4. M. Krykunov, M. Seth and T. Ziegler, Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions, Journal of Chemical Physics 140: 18A502 (12 pp.), 2 January 2014.
201310 publications
  1. M. Shishkin and T. Ziegler, Direct modeling of the electrochemistry in the three-phase boundary of solid oxide fuel cell anodes by density functional theory: a critical overview, Physical Chemistry Chemical Physics 16: 1798 - 1808, 14 November 2013.
  2. I. Seidu, M. Krykunov and T. Ziegler, The formulation of a constricted variational density functional theory for double excitations, Molecular Physics 112(5-6): 661 - 668, 28 October 2013.
  3. I. Seidu, M. Seth and T. Ziegler, Role played by isopropyl substituents in stabilizing the putative triple bond in Ar′EEAr′ [E = Si, Ge, Sn; Ar′ = C6H3-2,6-(C6H3-2,6-Pri2)2] and Ar*PbPbAr* [Ar* = C6H3-2,6-(C6H2-2,4,6-Pri3)2], Inorganic Chemistry 52(15): 8378 - 8388, 16 July 2013.
  4. M. Krykunov and T. Ziegler, Self-consistent formulation of constricted variational density functional theory with orbital relaxation, implementation, and applications, Journal of Chemical Theory and Computation 9(6): 2761 - 2773, 16 May 2013.
  5. J. M. H. Lo, Z. A. Premji, T. Ziegler and P. D. Clark, First-principles investigation of selective oxidation of propane on clean and sulfided V2O5 (010) surfaces, Journal of Physical Chemistry C 117(21): 11258 - 11274, 23 April 2013.
  6. H. R. Zhekova, M. Seth and T. Ziegler, Density functional theory studies on the structure and electron distribution in the peroxide intermediate of the catalytic cycle of the multicopper oxidases, Canadian Journal of Chemistry 91(9): 847 - 858, 11 April 2013.
  7. M. Shishkin and T. Ziegler, Coke-tolerant Ni/BaCe1-xYxO3-δ anodes for solid oxide fuel cells: DFT+U study, Journal of Physical Chemistry C 117(14): 7086 - 7096, 11 April 2013.
  8. S. Ndambuki and T. Ziegler, A theoretical analysis of supported quintuple and quadruple chromium-chromium bonds, Inorganic Chemistry 52(7): 3860 - 3869, 1 April 2013.
  9. M. Seth, T. Ziegler, M. Steinmetz and S. Grimme, Modeling transition metal reactions with range-separated functionals, Journal of Chemical Theory and Computation 9(5): 2286 - 2299, 19 March 2013.
  10. S. Ndambuki and T. Ziegler, An analysis of unsupported triple and quadruple metal-metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method, International Journal of Quantum Chemistry 113(6): 753 - 761, 15 March 2013.
20129 publications
  1. M. Krykunov, S. Grimme and T. Ziegler, Accurate theoretical description of the 1L a and 1L b excited states in acenes using the all order constricted variational density functional theory method and the local density approximation, Journal of Chemical Theory and Computation 8(11): 4434 - 4440, 13 November 2012.
  2. G. Bender, T. Wiegand, H. Eckert, R. Fröhlich, C. G. Daniliuc, C. Mück-Lichtenfeld, S. Ndambuki, T. Ziegler, G. Kehr and G. Erker, Binding of molecular magnesium hydrides to a zirconocene-enyne template, Angewandte Chemie International Edition 51(35): 8846 - 8849, 27 August 2012.
  3. S. Ndambuki and T. Ziegler, Analysis of the putative Cr-Cr quintuple bond in Ar'CrCrAr' (Ar' = C 6H 3-2,6(C 6H 3-2,6-Pr i 2) 2 based on the combined natural orbitals for chemical valence and extended transition state method, Inorganic Chemistry 51(14): 7794 - 7800, 16 July 2012.
  4. M. Shishkin and T. Ziegler, Structural, electronic, stability and reduction properties of perovskite surfaces: The case of rhombohedral BaCeO 3, Surface Science 606(13-14): 1078 - 1087, 1 July 2012.
  5. T. Ziegler, M. Krykunov and J. Cullen, The implementation of a self-consistent constricted variational density functional theory for the description of excited states, Journal of Chemical Physics 136(12): 124107, 28 March 2012.
  6. M. Seth and T. Ziegler, Range-separated exchange functionals with Slater-type functions, Journal of Chemical Theory and Computation 8(3): 901 - 907, 13 March 2012.
  7. I. Seidu, H. R. Zhekova, M. Seth and T. Ziegler, Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory, Journal of Physical Chemistry A 116(9): 2268 - 2277, 8 March 2012.
  8. L. Jose, M. Seth and T. Ziegler, Molecular and vibrational structure of tetroxo d 0 metal complexes in their excited states. A study based on time-dependent density functional calculations and Franck-Condon theory, Journal of Physical Chemistry A 116(7): 1864 - 1876, 23 February 2012.
  9. T. Wondimagegn and T. Ziegler, The role of external alkoxysilane donors on stereoselectivity and molecular weight in MgCl 2-supported Ziegler-Natta propylene polymerization: A density functional theory study, Journal of Physical Chemistry C 116(1): 1027 - 1033, 12 January 2012.
20119 publications
  1. J. Cullen, M. Krykunov and T. Ziegler, The formulation of a self-consistent constricted variational density functional theory for the description of excited states, Chemical Physics 391(1): 11 - 18, 24 November 2011.
  2. M. Rudolph, T. Ziegler and J. Autschbach, Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes, Chemical Physics 391(1): 92 - 100, 24 November 2011.
  3. H. R. Zhekova, M. Seth and T. Ziegler, Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory, Journal of Chemical Physics 135(18): 184105, 14 November 2011.
  4. H. R. Zhekova, M. Seth and T. Ziegler, First principle simulation of the temperature dependent magnetic circular dichroism of a trinuclear copper complex in the presence of zero field splitting, Journal of Physical Chemistry A 115(37): 10323 - 10334, 22 September 2011.
  5. D. Skachkov, M. Krykunov and T. Ziegler, An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory, Canadian Journal of Chemistry 89(9): 1150 - 1161, 1 September 2011.
  6. T. Ziegler, M. Krykunov and J. Cullen, The application of constricted variational density functional theory to excitations involving electron transitions from occupied lone-pair orbitals to virtual π* orbitals, Journal of Chemical Theory and Computation 7(8): 2485 - 2491, 9 August 2011.
  7. H. R. Zhekova, M. Seth and T. Ziegler, Introduction of a new theory for the calculation of magnetic coupling based on spin-flip constricted variational density functional theory. Application to trinuclear copper complexes which model the native intermediate in multicopper oxidases, Journal of Chemical Theory and Computation 7(6): 1858 - 1866, 14 June 2011.
  8. M. Seth, G. Mazur and T. Ziegler, Time-dependent density functional theory gradients in the Amsterdam density functional package: Geometry optimizations of spin-flip excitations, Theoretical Chemistry Accounts 129(3-5): 331 - 342, 1 June 2011.
  9. J. M. H. Lo, T. Ziegler and P. D. Clark, H 2S adsorption on γ-Al 2O 3 surfaces: A density functional theory study, Journal of Physical Chemistry C 115(5): 1899 - 1910, 10 February 2011.
201014 publications
  1. M. G. Hobbs, C. J. Knapp, P. T. Welsh, J. Borau-Garcia, T. Ziegler and R. Roesler, Anionic N-heterocyclic carbenes with N,N′-Bis(fluoroaryl) and N,N′-bis(perfluoroaryl) substituents, Chemistry - A European Journal 16(48): 14520 - 14533, 27 December 2010.
  2. M. Shishkin and T. Ziegler, The electronic structure and chemical properties of a Ni/CeO2 anode in a solid oxide fuel cell: A DFT + U study, Journal of Physical Chemistry C 114(49): 21411 - 21416, 16 December 2010.
  3. E. S. Kadantsev and T. Ziegler, First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids, Magnetic Resonance in Chemistry 48(SUPPL. 1): S2 - S10, 1 December 2010.
  4. A. H. Pakiari, S. Siahrostami and T. Ziegler, An insight into microscopic properties of aprotic ionic liquids: A DFT study, Journal of Molecular Structure: THEOCHEM 955(1-3): 47 - 52, 1 September 2010.
  5. R. Kurczab, M. P. Mitoraj, A. Michalak and T. Ziegler, Theoretical analysis of the resonance assisted hydrogen bond based on the combined extended transition state method and natural orbitals for chemical valence scheme, Journal of Physical Chemistry A 114(33): 8581 - 8590, 26 August 2010.
  6. T. Ziegler and M. Krykunov, On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory, Journal of Chemical Physics 133(7): 74104, 21 August 2010.
  7. E. Hernandez-Marin and T. Ziegler, A kinetic study of dimethyl sulfoxide reductase based on density functional theory, Canadian Journal of Chemistry 88(8): 683 - 693, 1 August 2010.
  8. E. Hernandez-Marin, M. Seth and T. Ziegler, Density functional theory study of the magnetic circular dichroism spectra of molybdenyl complexes, Inorganic Chemistry 49(13): 6066 - 6076, 5 July 2010.
  9. M. Shishkin and T. Ziegler, Hydrogen oxidation at the Ni/yttria-stabilized zirconia interface: A study based on density functional theory, Journal of Physical Chemistry C 114(25): 11209 - 11214, 1 July 2010.
  10. J. M. H. Lo, T. Ziegler and P. D. Clark, SO2 adsorption and transformations on γ-Al 2O3 surfaces: A density functional theory study, Journal of Physical Chemistry C 114(23): 10444 - 10454, 17 June 2010.
  11. H. R. Zhekova, M. Seth and T. Ziegler, A magnetic and electronic circular dichroism study of azurin, plastocyanin, cucumber basic protein, and nitrite reductase based on time-dependent density functional theory calculations, Journal of Physical Chemistry A 114(21): 6308 - 6321, 3 June 2010.
  12. D. Skachkov, M. Krykunov, E. S. Kadantsev and T. Ziegler, The calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory, Journal of Chemical Theory and Computation 6(5): 1650 - 1659, 11 May 2010.
  13. J. Fan, J. Autschbach and T. Ziegler, Electronic structure and circular dichroism of tris(bipyridyl) metal complexes within density functional theory, Inorganic Chemistry 49(4): 1355 - 1362, 15 February 2010.
  14. E. Hernandez-Marin, M. Seth and T. Ziegler, Density functional theory study of the electron paramagnetic resonance parameters and the magnetic circular dichroism spectrum for model compounds of dimethyl sulfoxide reductase, Inorganic Chemistry 49(4): 1566 - 1576, 15 February 2010.

Conference Publications

20121 publication
  1. M. Seth and T. Ziegler, Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. the influence of zero-field splitting on the spectra of S > 1/2 molecules, Chemical Physics, 20 February 2012 395(1): 63 - 74.
20111 publication
  1. M. Shishkin and T. Ziegler, Ab initio study of activity and coke-tolerance of Ni/CeZrO 2 anodes of SOFC as a function of zirconia concentration, ECS Transactions, 1 May 2011 35(2 PART 2): 1611 - 1619.