Georg Schreckenbach. Publications


Journal Articles   Book Chapters (Refereed)   Invited Talks (Conferences)   Invited Talks (Other)  
Contributed Lectures and Posters   Theses (GS)   Theses (supervised)   Software   Other   Home


A. In Refereed Journals:

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  1. S. O. Odoh, G. Schreckenbach "Using the M06 Functional for Uranium Gas-Phase Structure and Thermochemistry", J. Chem. Theory Comp. (2014), under revision.
  2. G. A. Shamov, P. H. M. Budzelaar, G. Schreckenbach "Benchmarking of Small Ti(IV) Model Catalysts for Ethylene Polymerization", Phys. Chem. Chem. Phys. (2014), under revision.
  3. H. Ullah, A. A. Shah, S. Bilal, G. Schreckenbach, K. Ayub "Acid-Base Chemistry of Polypyrrole", J. Phys. Chem. B (2014), under revision.
  4. A. T. Afaneh, G. Schreckenbach "Conformation/Tautomerization Effect on the pKa Values of Lumazine and 6-thienyllumazine", J. Phys. Org. Chem. (2014), submitted.
  5. S. O. Odoh, J. A. Reyes, G. Schreckenbach "Plutonyl Hydrolysis versus Uranyl/Neptunyl Hydrolysis: A Density Functional Study", Inorg. Chem. (2014), submitted.

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  7. A. F. Lucena, S. O. Odoh, J. Zhao, J. Marçalo, G. Schreckenbach, J. K. Gibson "Oxo-Exchange of Gas-Phase Uranyl, Neptunyl and Plutonyl with Water and Methanol", Inorg. Chem. 53 (2014), 2163−2170. [link to journal]

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  9. S. Duhovic, J. Oria, S. O. Odoh, G. Schreckenbach, R. L. Martin, E. R. Batista, P. Diaconescu "Investigation of the Electronic Structure of Mono(1,1'-Diamidoferrocene) Uranium(IV) Complexes", Organometallics 32 (2013), 6012−6021. [link to journal]
  10. S. O. Odoh, N. Govind, G. Schreckenbach, W. A. de Jong "Cation-Cation Interactions in [(UO2)2(OH)n]4-n Complexes", Inorg. Chem. 52 (2013), 11269−11279. [link to journal]
  11. Y. R. Guo, Q. Wu, S. O. Odoh, G. Schreckenbach, Q. J. Pan "Theoretical Study of Structural, Spectroscopic and Reaction Properties of trans-bis(imido) Uranium(VI) Complexes", Inorg. Chem. 52 (2013), 9143−9152. [link to journal]
  12. S. O. Odoh, G. Schreckenbach "DFT Study of Uranyl Peroxo Complexes with H2O, F-, OH-, CO32- and NO3-", Inorg. Chem. 52 (2013), 5590−5602. [link to journal]
  13. P. L. Arnold, E. Hollis, G. S. Nichol, J. B. Love, J. C. Griveau, R. Caciuffo, N. Magnani, L. Maron, L. Castro, A. Yahia, S. O. Odoh, G. Schreckenbach "Oxo-Functionalization and Reduction of the Uranyl Ion through Lanthanide-Element Bond Homolysis; Synthetic, Structural, and Bonding Analysis of a Series of Singly Reduced Uranyl − Rare Earth 5f1−4fn Complexes", J. Am. Chem. Soc. 135 (2013), 3841−3854. [link to journal]
  14. R. B. Teklebrhan, N. W. Owens, J. D. Xidos, G. Schreckenbach, S. D. Wetmore, F. Schweizer "Conformational Preference of Fused Carbohydrate-Templated Proline Analogues − A Computational Study", J. Phys. Chem. B 117 (2013), 199−205. [link to journal]
  15. S. O. Odoh, G. Schreckenbach "DFT Study of Oxo-Functionalized Pentavalent Dioxo-Uranium Complexes: Structure, Bonding, Ligand Exchange, Dimerization and U(V)/U(IV) Reduction of OUOH and OUOSiH3 Complexes", Inorg. Chem. 52 (2013), 245−257. [link to journal]

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  17. A. M. Asaduzzaman, G. A. G. Chappellaz, G. Schreckenbach "Relationship between Dye-Iodine Binding and Cell Voltage in Dye-Sensitized Solar Cells: A Quantum-Mechanical Look", J. Comp. Chem. 33 (2012), 2492−2497. [link to journal]
  18. N. Saleh, J. Graham, A. T. Afaneh, Y. A. Al-Soud, G. Schreckenbach, F. T. Esmadi "Pteridines-Based Fluorescent pH Sensors Designed for Physiological Applications", J. Photochem. Photobiol. A 247 (2012), 63−73. [link to journal]
  19. Q. J. Pan, S. O. Odoh, G. Schreckenbach, P. L. Arnold, J. B. Love "Theoretical Exploration of Uranyl Complexes of a Designed Polypyrrolic Macrocycle: Structure/Property Effects of Hinge Size on Pacman-Shaped Complexes", Dalton Trans. (2012) 41, 8878−8885. [link to journal]
  20. S. O. Odoh, Q. J. Pan, G. A. Shamov, F. Wang, M. Fayek, G. Schreckenbach "Theoretical Study of the Reduction of Uranium (VI) Aquo-Complexes on Titania Particles and by Alcohols", Chem. Eur. J. 18 (2012), 7117−7127. [link to journal]
  21. P. L. Arnold, G. M. Jones, Q. J. Pan, G. Schreckenbach, J. B. Love "Co-Linear, Double-Uranyl Coordination by an Expanded Schiff-Base Polypyrrole Macrocycle", Dalton Trans. 41 (2012), 6595−6597. [link to journal]
  22. A. T. Afaneh, G. Schreckenbach, F. Wang "Density Functional Study of Substituted (-SH, -S, -OH, -Cl) Hydrated Ions of Hg2+", Theor. Chem. Acc. 131 (2012), 1174 (17 pages). [link to journal]
  23. A. M. Asaduzzaman, F. Wang, G. Schreckenbach "Quantum-Chemical Study of the Diffusion of Hg(0, I, II) into the Ice(Ih)", J. Phys. Chem. C 116 (2012), 5151−5154. [link to journal]
  24. P. L. Arnold, G. M. Jones, S. O. Odoh, G. Schreckenbach, N. Magnani, J. B. Love "Strongly-Coupled Binuclear Uranium-Oxo Complexes From Uranyl Oxo Rearrangement and Reductive Silylation", Nature Chem. 4 (2012), 221−227. [link to journal; TOC graphic here.]
  25. Q. J. Pan, S. O. Odoh, A. M. Asaduzzaman, G. Schreckenbach "Adsorption of Uranyl Species onto the Rutile (110) Surface: A Periodic DFT Study", Chem. Eur. J. 18 (2012), 1458−1466. [link to journal]

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  27. S. O. Odoh, G. Schreckenbach "Theoretical Study of the Structural Properties of Plutonium IV and VI Complexes", J. Phys. Chem. A 115 (2011), 14110−14119. [link to journal]
  28. A. M. Asaduzzaman, G. Schreckenbach "Interactions of the N3 Dye with the Iodide Redox Shuttle: Quantum Chemical Mechanistic Studies of the Dye Regeneration in Dye-Sensitized Solar Cells", Phys. Chem. Chem. Phys. 13 (2011), 15148−15157. [link to journal; news article about the paper at SCM.]
  29. Q. J. Pan, G. Schreckenbach, P. L. Arnold, J. B. Love "Theoretical Predictions of Cofacial Bis(actinyl) Complexes of a Stretched Schiff-Base Calixpyrrole Ligand", Chem. Comm. 47 (2011), 5720−5722. [link to journal]
  30. A. M. Asaduzzaman, G. Schreckenbach "Computational Studies of the Interactions of I- and I3- with TiO2 Clusters: Implications For Dye-Sensitized Solar Cells", Theor. Chem. Acc. 120 (2011), 199−208. [link to journal]
  31. A. M. Asaduzzaman, G. Schreckenbach "Chalcogenophilicity of Mercury", Inorg. Chem. 50 (2011), 3791−3798. [link to journal]
  32. S. O. Odoh, S. M. Walker, M. Meier, J. Stetefeld, G. Schreckenbach "QM and QM/MM Study of Uranyl Fluorides in the Gas Phase, Aqueous Phase and in the Hydrophobic Cavities of Tetrabrachion", Inorg. Chem. 50 (2011), 3141−3152. [link to journal]
  33. B. J. Greer, V. K. Michaelis, M. J. Katz, D. B. Leznoff, G. Schreckenbach, S. Kroeker "Characterising Lone-Pair Activity of Lead(II) by 207Pb Solid-State NMR: Coordination Polymers of [N(CN)2]- and [Au(CN)2]- with Terpyridine Ancillary Ligands", Chem. Eur. J. 17 (2011), 3609−3618. [link to journal; the paper is featured on the journal cover − download cover picture here.]
  34. A. M. Asaduzzaman, G. Schreckenbach "Degradation Mechanism of Methyl Mercury Selenoamino Acid Complexes : A Computational Study", Inorg. Chem. 50 (2011), 2366−2372. [link to journal.]

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  36. G. A. Shamov, G. Schreckenbach, P. H. M. Budzelaar "Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle-Salvetty Correlation Density Functionals", J. Chem. Theory Comp. 6 (2010), 3442−3455. [link to journal]
    [54A: Correction note: G. A. Shamov, G. Schreckenbach, P. H. M. Budzelaar J. Chem. Theory Comp. 7 (2011), 804−806; link to journal.]
  37. A. M. Asaduzzaman, G. Schreckenbach "Computational Studies on the Interactions Among Redox Couples, Additives and TiO2: Implications for Dye-Sensitized Solar Cells", Phys. Chem. Chem. Phys. 12 (2010), 14609−14618. [link to journal]
  38. C.-H. Hu, A. M. Asaduzzaman, G. Schreckenbach "Computational Studies of the Interaction Between Ruthenium Dyes and X- and X2-, X = Br, I, At. Implications for Dye-Sensitized Solar Cells", J. Phys. Chem. C 114 (2010), 15165−15173. [link to journal]
  39. R. B. Teklebrhan, G. Schreckenbach, F. Schweizer, K. Zhang, S. Wetmore "Intramolecular Hydrogen Bond-Controlled Prolyl Amide Isomerization in Glucosyl 3'(S)-Hydroxy-δ'-hydroxymethylproline Hybrids − A Computational Study", J. Phys Chem. B 114 (2010), 11594−11602. [link to journal]
  40. Q. J. Pan, G. Schreckenbach "Binuclear Hexa- and Pentavalent Uranium Complexes with a Polypyrrolic Ligand: A Density Functional Study of Water- and Hydronium-Induced Reactions", Inorg. Chem. 49 (2010), 6509−6517. [link to journal]
  41. M. Bühl, G. Schreckenbach "Oxygen Exchange in Uranyl Hydroxide Via Two 'Non-Classical' Ions", Inorg. Chem. 49 (2010), 3821−3827. [link to journal]
  42. A. M. Asaduzzaman, G. Schreckenbach "Adsorption of Na and Hg on the Ice(Ih) Surface: A Density-Functional Study", J. Phys. Chem. C 114 (2010), 2941−2946. [link to journal]
  43. G. A. Shamov, P. H. M. Budzelaar, G. Schreckenbach "Performance of the Empirical Dispersion Corrections to Density Functional Theory (DFT-D) for the Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions", J. Chem. Theory Comp. 6 (2010), 477−490. [link to journal]
  44. Q. J. Pan, G. A. Shamov, G. Schreckenbach "Binuclear Uranium (VI) Complexes with a Polypyrrolic Macrocycle: Computational Evidence for Highly Unusual Structures", Chem. Eur. J. 16 (2010), 2282−2290. [link to journal]
  45. S. O. Odoh, G. Schreckenbach "Performance of Relativistic Effective Core Potentials in DFT Calculations on Actinide Compounds", J. Phys. Chem. A 114 (2010), 1957−1963. [link to journal]

  46. A. M. Asaduzzaman, M. A. K. Khan, G. Schreckenbach, F. Wang "Computational Studies of Structural, Electronic, Spectroscopic and Thermodynamic Properties of Methylmercury-Amino Acid Complexes and their Se Analogues", Inorg. Chem. 49 (2010), 870−878. [link to journal]
  47. G. Schreckenbach, G. A. Shamov "Theoretical Actinide Molecular Science", Acc. Chem. Res. 43 (2010), 19−29. [link to journal]

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  49. M. Bühl, G. Schreckenbach, N. Sieffert, G. Wipff "Effect of Counterions on Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study", Inorg. Chem. 48 (2009), 9977−9979. [link to journal]
  50. J. E. C. Wren, G. Schreckenbach "Neptunium(VII) in Alkaline Solutions: [NpO2(OH)4]1- or [NpO4(OH)2]3-?", invited article, Can. J. Chem. 87 (2009), 1436−1443 (Special Issue in Honor of Tom Ziegler). [link to journal]
  51. M. A. K. Khan, A. M. Asaduzzaman, G. Schreckenbach, F. Wang "Synthesis, Characterization and Structures of Methylmercury Complexes with Selenoamino Acids", Dalton Trans. (2009), 5766−5772.
  52. K. Zhang, R. B. Teklebrhan, G. Schreckenbach, S. Wetmore, F. Schweizer "Intramolecular Hydrogen Bond-Controlled Prolyl Amide Isomerization in Glucosyl 3'(S)-Hydroxy-5'-Hydroxymethyl Proline Hybrids: Influence of a C-5'-Hydroxymethyl Substituent on the Thermodynamics and Kinetics of Prolyl Amide Cis/Trans Isomerization", J. Org. Chem. 74 (2009), 3735−3743. [link to journal]
  53. A. M. Asaduzzaman, G. Schreckenbach "Computational Study of the Ground State Properties of Iodine and Polyiodide Ions", Theor. Chem. Acc. 122 (2009), 119−125.

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  55. J. J. Berard, G. Schreckenbach, P. L. Arnold, D. Patel J. B. Love "A Computational Density Functional (DFT) Study of Polypyrrolic Macrocycles: Analysis of Actinyl-Oxo to 3d Transition Metal Bonding", Inorg. Chem. 47 (2008), 11583−11592. [link to journal]
  56. G. A. Shamov, G. Schreckenbach "Theoretical Study of the Oxygen Exchange in Uranyl Hydroxide − An Old Riddle Solved?", J. Am. Chem. Soc. 130 (2008), 13735−13744. [link to journal]
  57. M. J. Katz, V. K. Michaelis, P. M. Aguiar, R. Yson, H. Lu, H. Kaluarachchi, R. J. Batchelor, G. Schreckenbach, S. Kroeker, H. H. Patterson, D. B. Leznoff "Structural and Spectroscopic Impact of Tuning the Stereochemical Activity of the Lone Pair in Lead(II) Cyanoaurate Coordination Polymers Via Ancillary Ligands", Inorg. Chem. 47 (2008), 6353−6363. [link to journal]
  58. G. A. Shamov, G. Schreckenbach, R. L. Martin, P. J. Hay "Crown Ether Inclusion Complexes of the Early Actinide Elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu and n = 1, 2: A Relativistic Density Functional Study", Inorg. Chem. 47 (2008), 1465−1475. [link to journal]
  59. G. A. Shamov, G. Schreckenbach "The Role of Peripheral Alkyl Substituents: A Theoretical Study of Substituted and Unsubstituted Uranyl Isoamethyrin Complexes", Inorg. Chem. 47 (2008), 805−811. [link to journal]

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  61. J. J. Berard, G. A. Shamov, G. Schreckenbach "A Density Functional Study of the Various Forms of UN4O12 Containing Uranyl Nitrate", J. Phys. Chem. A 111 (2007), 10789−10803. [link to journal]
  62. G. A. Shamov, G. Schreckenbach, T. N. Vo "A Comparative Relativistic DFT and Ab Initio Study on the Structure and Thermodynamics of the Oxofluorides of Uranium(IV), (V) and (VI)", Chem. Eur. J. 13 (2007), 4932−4947.
  63. S. Popenova, R. C. Mawhinney, G. Schreckenbach "Density Functional Study of Lithium Hexamethyl Disilazide (LiHMDS) Complexes: Effects of Solvation and Aggregation", Inorg. Chem. 46 (2007), 3856−3864. [link to journal]
  64. G. A. Shamov, G. Schreckenbach "A Relativistic DFT Study of Dioxoactinide(VI) and (V) Complexation with Alaskaphyrin and Related Schiff-Base Macrocyclic Ligands", J. Phys. Chem. A 110 (2006), 9486−9499. [link to journal]

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  66. G. A. Shamov, G. Schreckenbach "Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method", J. Phys. Chem. A 109 (2005), 10961−10974. [link to journal]
    [28A: Correction note: G. A. Shamov, G. Schreckenbach J. Phys. Chem. A 110 (2006), 12072−12072. Link to journal]

  67. G. Schreckenbach "Density Functional Calculations of 19F and 235U NMR Chemical Shifts in Uranium (VI) Chloride Fluorides UF6-nCln: Influence of the Relativistic Approximation and Role of the Exchange-Correlation Functional", Int. J. Quantum Chem. 101 (2005), 372−380.
  68. R. C. Mawhinney, G. Schreckenbach "NMR Quantum Computing: Applying Theoretical Methods to Designing Enhanced Molecular Systems", invited article, Magn. Res. Chem. 42 (2004), S88−S98 (Special Issue: Theoretical Methods in Magnetic Resonance).
  69. P. Sherwood, A. H. de Vries, M. F. Guest, G. Schreckenbach, C. R. A. Catlow, S. A. French, A. A. Sokol, S. T. Bromley, W. Thiel, A. J. Turner, S. Billeter, F. Terstegen, S. Thiel, J. Kendrick, S. C. Rogers, J. Casci, M. Watson, F. King, E. Karlsen, M. Sjøvoll, A. Fahmi, A. Schäfer, C. Lennartz "QUASI − A General Purpose Implementation of the QM/MM Approach and its Application to Problems in Catalysis", J. Mol. Struc. THEOCHEM 632 (2003), 1−28.
  70. G. Schreckenbach "NMR Shielding Calculations Across the Periodic Table: Diamagnetic Uranium Compounds. II. Ligand and Metal NMR", Inorg. Chem. 41 (2002), 6560−6572. [link to journal]
  71. G. Schreckenbach "On the Relation Between a Common Gauge Origin Formulation and the GIAO Formulation of the NMR Shielding Tensor", Theor. Chem. Acc. 108 (2002), 246−253.

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  73. G. Schreckenbach, S. K. Wolff, T. Ziegler "NMR Shielding Calculations Across the Periodic Table: Diamagnetic Uranium Compounds. 1. Methods and Issues", J. Phys.Chem. A 104 (2000), 8244−8255. [link to journal]
  74. P. J. Hay, R. L. Martin, G. Schreckenbach "Theoretical Studies of the Properties and Solution Chemistry of AnO22+ and AnO21+ Aquo Complexes for An = U, Np, and Pu", J. Phys. Chem. A 104 (2000), 6259−6270. [link to journal]
  75. R. Bouten, E. J. Baerends, E. van Lenthe, L. Visscher, G. Schreckenbach, T. Ziegler "Relativistic Effects for NMR Shielding in Transition Metal Oxides Using the Zeroth Order Regular Approximation", J. Phys. Chem. A 104 (2000), 5600−5611. [link to journal]
  76. G. Schreckenbach "Mixed Uranium Chloride Fluorides UF6-nCln and Methoxyuranium Fluorides UF6-n(OCH3)n: A Theoretical Study of Equilibrium Geometries, Vibrational Frequencies and the Role of the F-Orbitals", Inorg. Chem. 39 (2000), 1265−1274. [link to journal]

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  78. G. Schreckenbach "The 57Fe Nuclear Magnetic Resonance Shielding in Ferrocene Revisited. A Density-Functional Study of Orbital Energies, Shielding Mechanisms, and the Influence of the Exchange-Correlation Functional", J. Chem. Phys. 110 (1999), 11936−11949. (abstract)
  79. G. Schreckenbach, P. J. Hay, R. L. Martin "Density Functional Calculations on Actinide Compounds. Survey of Recent Progress and Application to [UO2X4]2- (X = F, Cl, OH) and AnF6 (An = U, Np, Pu)", invited article, J. Comp. Chem. 20 (1999), 70−90. (picture/abstract)
  80. G. Schreckenbach, P. J. Hay, R. L. Martin "Theoretical Study of Stable Trans and Cis Isomers in [UO2(OH)4]2- Using Relativistic Density Functional Theory", Inorg. Chem. 37 (1998), 4442−4451. (abstract/picture)
  81. G. Schreckenbach, T. Ziegler "Density Functional Calculations of NMR Chemical Shifts and ESR G-Tensors", invited overview article, Theor. Chem. Acc. 99 (1998), 71−82. (abstract/pictures/link to the Springer website)
  82. Y. Ruiz-Morales, G. Schreckenbach, T. Ziegler "Calculation of 125Te Chemical Shifts Using Gauge-Including Atomic Orbitals and Density Functional Theory", J. Phys. Chem. A 101 (1997), 4121−4127. (pictures)
  83. G. Schreckenbach, T. Ziegler "Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge Including Atomic Orbitals and Density Functional Theory", J. Phys. Chem. A 101 (1997), 3388−3399. (abstract/pictures)
  84. G. Schreckenbach, T. Ziegler "Calculation of NMR Shielding Tensors Based on Density Functional Theory and a Scalar Relativistic Pauli-Type Hamiltonian. The Application to Transition Metal Complexes", Int. J. Quantum Chem. 61 (1997), 899−918. (abstract)

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  86. Y. Ruiz-Morales, G. Schreckenbach, T. Ziegler "Origin of the Hydridic 1H NMR Chemical Shift in Low Valent Transition Metal Hydrides", Organometallics 15 (1996), 3920−3923. (abstract)
  87. G. Schreckenbach, T. Ziegler "The Calculation of NMR Shielding Tensors Based on Density Functional Theory and the Frozen Core Approximation", Int. J. Quantum Chem. 60 (1996), 753−766. (abstract)
  88. G. Schreckenbach, Y. Ruiz-Morales, T. Ziegler "The Calculation of 77Se Chemical Shifts Using Gauge Including Atomic Orbitals and Density Functional Theory", J. Chem. Phys. 104 (1996), 8605−8612. (abstract)
  89. Y. Ruiz-Morales, G. Schreckenbach, T. Ziegler "Theoretical Study of 13C and 17O NMR Shielding Tensors in Transition Metal Carbonyls Based on Density Functional Theory and Gauge-Including Atomic Orbitals", J. Phys. Chem. 100 (1996), 3359−3367. (abstract)
  90. G. Schreckenbach, T. Ziegler, J. Li "The Implementation of Analytical Energy Gradients Based on a Quasirelativistic Density Functional Method. The Application to Metal Carbonyls", Int. J. Quantum Chem. 56 (1995), 477−488. (abstract)
  91. G. Schreckenbach, T. Ziegler "Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory", J. Phys. Chem. 99 (1995), 606−611. (abstract)
  92. J. Li, G. Schreckenbach, T. Ziegler "Relativistic Effects on the Metal-Ligand Bond Strength in π-Complexes: A Quasirelativistic Density Functional Study of M(PH3)2X2 (M=Ni, Pd, Pt; X=O2, C2H2, C2H4) and M(CO)4(C2H4) (M=Fe, Ru, Os)", Inorg. Chem. 34 (1995), 3245−3252.
  93. J. Li, G. Schreckenbach, T. Ziegler "A Reassesment of the First Metal-Carbonyl Dissociation Energy in M(CO)4 (M=Ni, Pd, Pt), M(CO)5 (M=Fe, Ru, Os), and M(CO)6 (M=Cr, Mo, W) by a Quasirelativistic Density Functional Method", J. Am. Chem. Soc. 117 (1995), 486−494.
  94. H. Jacobsen, G. Schreckenbach, T. Ziegler "The Metal Carbon Double Bond in Fischer Carbenes: A Density Functional Study of the Importance of Nonlocal Density Corrections and Relativistic Effects", J. Phys. Chem. 98 (1994), 11406−11410.
  95. J. Li, G. Schreckenbach, T. Ziegler "First Bond Dissociation Energy of M(CO)6 (M=Cr, Mo, W) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects", J. Phys. Chem. 98 (1994), 4838−4841.
  96. G. Schreckenbach, R. Kaschner, P. Ziesche "Force Sum Rules, Stress Theorems, and Thomas-Fermi Treatment of a 90o Jellium Edge", Phys. Rev. B46 (1992), 7864−7867.

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B. Book Chapters, Conference Proceedings (Refereed):

  1. S. Patchkovskii, G. Schreckenbach "Calculation of the EPR G-Tensors with Density Functional Theory", in: M. Kaupp, M. Bühl, V. G. Malkin (Eds.), "Calculation of NMR and EPR Parameters: Theory and Applications", Wiley VCH, 2004, pp. 505−532.

  2. R. L. Martin, P. J. Hay, G. Schreckenbach "Theoretical Studies of Actinyl Crown Ether Complexes", in: K. K. S. Pilay, K. C. Kim (Eds.), "Plutonium Futures - The Science: Topical Conference on Plutonium and Actinides" AIP Conference Proceedings 532; American Institute of Physics, 2000, pp. 392−394.
  3. G. Schreckenbach, S. K. Wolff, T. Ziegler "Covering the Entire Periodic Table: Relativistic Density Functional Calculations of NMR Chemical Shifts in Diamagnetic Actinide Compounds", in: J. C. Facelli, A. C. de Dios (Eds.), "Modelling NMR Chemical Shifts: Gaining Insight into Structure and Environment", ACS Symposium Series 732; American Chemical Society, 1999, pp. 101−114.
  4. G. Schreckenbach, R. M. Dickson, Y. Ruiz-Morales, T. Ziegler "The Calculation of NMR Parameters by Density Functional Theory", in: B. Laird, R. Ross, T. Ziegler (Eds.), "Density Functional Theory in Chemistry" ACS Symposium Series 629; American Chemical Society, 1996, pp. 328−341. (abstract)
  5. G. Schreckenbach, R. Kaschner, P. Ziesche "Thomas-Fermi Treatment of a 90o Jellium Edge", in: P. Ziesche, H. Eschrig (Eds.), "Electronic Structure of Solids '91, Akademie-Verlag, Berlin, 1991, pp. 172−173.

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C. Invited Lectures at Conferences:

  1. Craig Peeples, G. Schreckenbach "SM12 in ADF/BAND", invited talk at the "ADF Developer Workshop", Amsterdam, The Netherlands, February 18−20, 2014.

  2. G. Schreckenbach "Quantum Chemistry Applied to Actinides: What can we do for you?", invited plenary lecture, "Uranium: Cradle to Grave − Short Course", short course sponsored by the Mineralogical Association of Canada (MAC), as part of the "Joint Annual Meeting of the GAC-MAC Winnipeg", Manitoba, Canada, May 20−21, 2013.
  3. S. O. Odoh, J. A. Reyes, G. Schreckenbach "Plutonyl (VI) Hydroxide Complexes", invited plenary lecture, "Symposium on the Chemistry and Physics of the Heavy Elements", Santa Fe, New Mexico, USA, June 20−22, 2012.
  4. G. Schreckenbach, A. M. Asaduzzaman, G. A. G. Chappellaz, C.-H. Hu "Dye Regeneration Mechanism in the Dye-Sensitized Solar Cell: A Density Functional Study", invited talk at the "95th Canadian Chemistry Conference and Exhibition", Calgary, Alberta, Canada, May 26−30, 2012.
  5. G. Schreckenbach, A. M. Asaduzzaman, C.-H. Hu, G. A. G. Chappellaz "Dye Regeneration Mechanism in the Dye-Sensitized Solar Cell: A Density Functional Study", invited talk at the "9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2011)", Santiago de Compostela, Spain, July 17−22, 2011.
  6. G. Schreckenbach, G. A. Shamov, Q. J. Pan "Computational Studies of Actinide-Macrocycle Inclusion Complexes", invited talk at the "26th Rare Earth Research Conference (RERC11)", Santa Fe, New Mexico, USA, June 19−23, 2011.
  7. Q. J. Pan, J. J. Berard, G. Schreckenbach "Computational Study of Mono- and Bimetallic Actinide-Containing Complexes of a Schiff-Base Polypyrrolic Macrocycle", invited talk at the "Fall 2009 American Chemical Society National Meeting" (Symposium in Honor of P. Jeffrey Hay), Washington DC, USA, August 16−20, 2009.
  8. G. A. Shamov, G. Schreckenbach "Theoretical Studies of Actinide Inclusion Complexes with Different Macrocycles", invited talk at the "89th Canadian Chemistry Conference and Exhibition", Halifax, Nova Scotia, Canada, May 27−31, 2006.
  9. G. Schreckenbach, G. A. Shamov "Actinide Molecular Science with Density Functional Theory: Theoretical Studies of Actinyl Complexes and of NMR Parameters of Uranium (VI) Complexes", invited plenary lecture, "EMSL Radiological NMR Spectroscopy Meeting", Richland, Washington, USA, May 1−2, 2006.
  10. G. Schreckenbach, G. A. Shamov "Theoretical Studies of Actinyl Complexes", invited talk at "Pacifichem 2005", Honolulu, Hawaii, USA, December 15−20, 2005.
  11. G. Schreckenbach, G. A. Shamov "Theoretical Actinide Molecular Science − New Developments", invited plenary lecture, "40th Symposium for Theoretical Chemistry", Suhl, Germany, September 19−23, 2004.
  12. G. Schreckenbach "Density Functional Calculations of Actinide Complexes", invited plenary lecture, "2nd Annual CERMM Symposium", Centre for Research in Molecular Modeling, Concordia University, Montreal, Quebec, Canada, January 19, 2002.
  13. M. Sjøvoll, E. Karlsen, A. Fahmi, P. Sherwood, G. Schreckenbach "Catalytic NOx Abatement by Cu-exchanged ZSM-5", invited talk at the "Modelling Catalysis − Quantum Simulations in Industry (QUASI) Workshop", Mülheim an der Ruhr, Germany, September 25−27, 2000.

  14. T. Ziegler, S. Patchkovskii, S. K. Wolff, Y. Khandogin, G. Schreckenbach, J. Autschbach, Y. Ruiz-Morales "A GIAO-DFT Approach to the Calculation of NMR and ESR Parameters", invited talk at the "Fall 2000 American Chemical Society National Meeting", Washington DC, USA, August 20−24, 2000.

  15. G. Schreckenbach "Application of Density Functional Theory to Actinide Molecules", invited plenary lecture, "DFT 2000 − Satellite Symposium on Density Functional Theory", Menton, France, June 11−14, 2000. (abstract)

  16. P. J. Hay, R. L. Martin, G. Schreckenbach, N. J. Henson "Applications of Effective Core Potentials to Density Functional Calculations of Inorganic Species", invited talk at the "Spring 2000 American Chemical Society National Meeting", San Francisco, California, USA, March 26−31, 2000. (abstract)

  17. G. Schreckenbach, Y. Ruiz-Morales, S. K. Wolff, Y. Khandogin, S. Patchkovskii, T. Ziegler "A GIAO-DFT Approach to the Calculation of NMR and ESR Parameters: Quantitative Results and Qualitative Interpretations", invited talk at the "Fall 1999 American Chemical Society National Meeting", New Orleans, Louisiana, USA, August 22−26, 1999.

  18. P. J. Hay, R. L. Martin, G. Schreckenbach, L. R. Pratt "Theoretical Studies of the Electronic Structure and Solution Properties of Actinide Species", invited talk at the "Environmental Molecular Sciences Symposium & First EMSL User Meeting", Pacific Northwest National Laboratory, Richland, Washington, USA, July 21−24, 1999.

  19. G. Schreckenbach "NMR Chemical Shifts, ESR G-Tensors and Relativity with the ADF Program", invited talk at the "International Symposium on Recent Advances in Density Functional Theory" (organized by the Research Association for Computer Application in Catalyst Research, Catalysis Society of Japan), Tohoku University, Sendai, Japan, April 19, 1999.

  20. D. E. Morris, D. W. Keogh, W. H. Smith, G. Schreckenbach, P. J. Hay, R. L. Martin "Trends in Actinyl Electrochemistry: Voltametry and Theory", invited talk at the "Spring 1999 American Chemical Society National Meeting", Anaheim, California, USA, March 21−25, 1999.

  21. P. J. Hay, R. L. Martin, G. Schreckenbach, L. R. Pratt "Theoretical Studies of the Electronic Structure and Solution Properties of Actinide Species", invited talk at the "Spring 1999 American Chemical Society National Meeting", Anaheim, California, USA, March 21−25, 1999.

  22. T. Ziegler, G. Schreckenbach, S. K. Wolff, Y. Khandogin, Y. Ruiz-Morales "A GIAO-DFT Approach to the Calculation of NMR and ESR Parameters: Quantitative Results and Qualitative Interpretations", invited plenary lecture, "NMR-EPR 98: International Conference on Quantum Chemical Calculations of NMR and EPR Parameters", Bratislava, Slovak Republic, September 14−18, 1998.

  23. G. Schreckenbach "Density Functional Calculations of NMR Chemical Shifts in Actinide Compounds", invited talk at the "Fall 1998 American Chemical Society National Meeting", Boston, Massachussets, USA, August 23−27, 1998.
  24. G. Schreckenbach "Density Functional Studies of Relativistic Effects and Magnetic Properties", invited plenary lecture, "13th Canadian Symposium on Theoretical Chemistry", Vancouver, British Columbia, Canada, August 2−7, 1998.
  25. G. Schreckenbach, Y. Ruiz-Morales, S. K. Wolff, Y. Kahndogin, T. Ziegler "GIAO-DFT Approach to the Calculation of NMR and ESR Parameters: Qualitative Results and Quantitative Interpretations", invited talk at the "81st Canadian Society for Chemistry Conference and Exhibition", Whistler, British Columbia, Canada, May 31−June 4, 1998.
  26. T. Ziegler, G. Schreckenbach, Y. Ruiz-Morales, Y. Kahndogin, S. K. Wolff "A GIAO-DFT Approach to the Calculation of NMR and ESR Parameters: Quantitative Results and Qualitative Interpretations", invited talk at the "Symposium on Density Functional Theory: Fifth Chemical Congress of North America", Cancun, Quintana Roo, Mexico, November 11−15, 1997.
  27. G. Schreckenbach, Y. Ruiz-Morales, S. K. Wolff, Y. Kahndogin, T. Ziegler "A GIAO-DFT Approach to the Calculation of NMR and ESR Parameters: Quantitative Results and Qualitative Interpretations", invited talk at the "Symposium on Density Functional Theory and Applications, A Sattelite Symosium of the 9th International Congress of Quantum Chemistry", Durham, North Carolina, USA, June 3−7, 1997.

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D. Other Invited Lectures:

  1. G. Schreckenbach "Using WestGrid Resources to Simulate and Understand Elementary Chemical Processes", invited talk (transmitted by video conference to 14 participating organizations across Western Canada), WestGrid and Compute Canada Seminar Series, November 23, 2011.
  2. G. Schreckenbach "Applying Quantum Chemistry to the Global Energy Challenge: Dye-Sensitized Solar Cells", invited talk, Division of Theoretical Chemistry, Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit, Amsterdam, The Netherlands, November 1, 2010.
  3. G. Schreckenbach "Applying Quantum Chemistry to the Global Energy Challenge: Dye-Sensitized Solar Cells", invited talk, Department of Chemistry, University of Manitoba, Winnipeg, Manitoba, Canada, September 17, 2010.
  4. G. Schreckenbach "Theoretical Actinide Molecular Science: Methods, Macrocycles, Alkaline Solutions", invited talk, Division of Theoretical Chemistry, Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit, Amsterdam, The Netherlands, June 6, 2008.
  5. G. Schreckenbach "Theoretical Actinide Molecular Science", invited talk, Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada, March 29, 2007.
  6. G. Schreckenbach "Theoretical Actinide Molecular Science", two invited talks, WUESP − Western University Exchange Speaker Program, Department of Chemistry, University of Saskatchewan, Saskatoon, Saskatchewan, Canada, and Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, Alberta, Canada, January 16 and 17, 2007.
  7. G. Schreckenbach "Theoretical Actinide Molecular Science", invited talk, Department of Chemistry, University of Winnipeg, Winnipeg, Manitoba, Canada, March 31, 2006.
  8. G. Schreckenbach, G. A. Shamov "Theoretical Actinide Molecular Science", two invited talks, North Dakota State University, Fargo, North Dakota, USA, and University of North Dakota, Grand Forks, North Dakota, USA, April 2005.

  9. G. A. Shamov, G. Schreckenbach "A DFT Study on Actinyl Complexation with Expanded Porphyrins" (in Russian), invited talk, "Kazan Quantum-Chemical Seminar", Kazan, Russia, March 2005.

  10. G. Schreckenbach "Science Policy in Canada" (in German), invited talk, Rotary Club of Eisenach, Eisenach, Germany, December 2003.
  11. G. Schreckenbach "Theoretical Actinide Molecular Science: Relativistic Density Functional Studies", two invited talks, WUESP − Western University Exchange Speaker Program, Department of Chemistry, University of Regina, Regina, Saskatchewan, Canada, and Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada, October−November 2003.
  12. G. Schreckenbach "Theoretical Actinide Molecular Science", invited talk, Department of Physics, University of Manitoba, Winnipeg, Manitoba, Canada, November 2003.
  13. G. Schreckenbach "Theoretical Actinide Molecular Science: Relativistic Density Functional Studies", invited talk, Department of Chemistry, University of Manitoba, Winnipeg, Manitoba, Canada, November 2002.
  14. G. Schreckenbach "Chemistry and Spectroscopy of Actinide Molecules from Relativistic Density Functional Theory", invited talk, Department of Chemistry, University of Victoria, Victoria, British Columbia, Canada, April 16, 2002.
  15. G. Schreckenbach "Relativistic Density Functional Studies of Actinide Chemistry and Magnetic Effects", invited talk, Department of Chemistry, Lakehead University, Thunder Bay, Ontario, Canada, April 4, 2001.
  16. G. Schreckenbach "Actinide Chemistry and Magnetic Resonance Parameters from Density Functional Theory: Applications and Method Development", invited talk, Department of Chemistry and Biochemistry, Concordia University, Montreal, Quebec, Canada, April 2, 2001.
  17. G. Schreckenbach "Relativistic Density Functional Studies of Actinide Chemistry and Magnetic Effects", invited talk, "Cambridge Theoretical Chemistry Colloquia", Department of Chemistry, University of Cambridge, Cambridge, United Kingdom, May 3, 2000.
  18. G. Schreckenbach "Relativistic Density Functional Studies of Actinide Chemistry and Magnetic Effects", invited talk, Computational Science and Engineering Department, CLRC Daresbury Laboratory, Daresbury, Cheshire, United Kingdom, October 25, 1999.

  19. G. Schreckenbach "NMR Chemical Shifts, ESR G-Tensors and Relativity with the ADF Program: Applications Across the Entire Periodic Table", three invited talks, Ryoka Systems Inc., Tokyo, Japan, April 20, 1999; Ryoka Systems Inc., Osaka, Japan, April 22, 1999; KGT Inc., Tokyo, Japan, April 23, 1999.

  20. G. Schreckenbach "Relativistic Density Functional Studies of Actinide Chemistry and Magnetic Effects", "Relativity, NMR and ESR Paramenters from DFT: Method Development and Applications", two invited talks, Department of Chemistry, Florida State University, Tallahassee, Florida, USA, February 4−5, 1999.

  21. G. Schreckenbach "Density Functional Studies of Relativistic Effects and Magnetic Properties" (in German), invited talk, Department of Chemistry, Universität Marburg, Marburg, Germany, August 28, 1997.

  22. G. Schreckenbach "Relativity and Magnetic Properties. A Density Functional Study", invited talk, Los Alamos National Laboratory, Los Alamos, New Mexico, USA, November 5, 1996.

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E. Contributed Lectures and Posters:

  1. C. Peeples, G. Schreckenbach, "SM12 Implementation into the ADF Program", poster presentation at the "97th Canadian Chemistry Conference and Exhibition", Vancouver, British Columbia, Canada, June 1−5, 2014.

  2. S. W. C. Maclean, G. Schreckenbach, "Computational Study of a Binuclear Pentavalent Uranyl Complex in a Schiff-Base Polypyrrolic Macrocycle", poster presentation at the "97th Canadian Chemistry Conference and Exhibition", Vancouver, British Columbia, Canada, June 1−5, 2014.

  3. X. B. Zhang, G. Schreckenbach, S. O. Odoh, "A Comparative Relativistic Study of Modern Density Functionals for Uranium Complexes", poster presentation at the "97th Canadian Chemistry Conference and Exhibition", Vancouver, British Columbia, Canada, June 1−5, 2014.

  4. S. O. Odoh, G. Schreckenbach, J. A. Reyes, "Density Functional Studies of Plutonyl Hydrolysis versus Uranyl/Neptunyl Hydrolysis", oral presentation at the "97th Canadian Chemistry Conference and Exhibition", Vancouver, British Columbia, Canada, June 1−5, 2014.

  5. S. W. C. Maclean, G. Schreckenbach, "Computational Study of a Binuclear Pentavalent Uranyl Complex in a Schiff-Base Polypyrrolic Macrocycle", oral presentation at the "28th Western Canadian Undergraduate Chemistry Conference", Victoria, British Columbia, Canada, May 1−3, 2014.

  6. A. F. Lucena, S. O. Odoh, J. Zhao, J. Marçalo , G. Schreckenbach, J. K. Gibson "Oxo-Exchange of Uranyl, Neptunyl and Plutonyl with Water and Methanol in the Gas Phase", poster presentation at the "3rd Meeting of the European f-Element Network (EUFEN3)", Nürnberg, Germany, April 12−15, 2014.

  7. S. J. McKay, S. O. Odoh, L. Rullik, G. Schreckenbach "Computational Study of the Dye-Redox Couple System in Dye Sensitized Solar Cells", poster presentation at the "96th Canadian Chemistry Conference and Exhibition", Quebec, QC, Canada, May 26−30, 2013.
    This poster won a prize "for the best poster presentation among all student presentations in materials chemistry".

  8. S. J. McKay, L. Rullik, G. Schreckenbach, S. O. Odoh "Computational Analysis of Organic Sensitizers in Dye Sensitized Solar Cells", oral presentation at the "Western Canadian Undergraduate Chemistry Conference (WCUCC2013)", Saskatoon, Saskatchewan, Canada, May 9−11, 2013.

  9. S. J. McKay, L. Rullik, G. Schreckenbach, S. O. Odoh "Computational Analysis of Organic Sensitizers in Dye Sensitized Solar Cells", poster presentation at the "Manitoba Materials Conference 2013", Winnipeg, Manitoba, Canada, May 7, 2013.

  10. G. Schreckenbach, A. M. Asaduzzaman, S. J. McKay, L. Rullik "Dye Regeneration Mechanism in the Dye-Sensitized Solar Cell: A Density Functional Study", poster presentation at the "Gordon Research Conference on Nanomaterials for Applications in Energy Technology", Ventura, California, USA, February 3−8, 2013.

  11. G. M. Jones, P. L. Arnold, S. O. Odoh, G. Schreckenbach, N. Magnani, J. B. Love "Strongly-coupled, binuclear uranium oxo complexes from uranyl oxo-rearrangement and reductive silylation ", oral presentation at the "Fall 2012 American Chemical Society National Meeting", Philadelphia, Pennsylvania, USA August 19−23, 2012.
  12. S. O. Odoh, G. Schreckenbach, Q. J. Pan, P. L. Arnold, J. B. Love "Adventures in Uranyl Chemistry: Structure, Oxo-functionalization and Electronic Structure", poster presentation at the "95th Canadian Chemistry Conference and Exhibition", Calgary, Alberta, Canada, May 26−30, 2012.

  13. G. A. Shamov, P. H. M. Budzelaar, G. Schreckenbach "Benchmarking of Density Functional Theory Methods for the Olefin Polymerization Catalysis: A Search for Reliable Reference Methods", oral presentation at the "94th Canadian Chemistry Conference and Exhibition", Montreal, Quebec, Canada, June 5−9, 2011.

  14. B. J. Greer, V. K. Michaelis, G. Schreckenbach, S. Kroeker, M. J. Katz, D. B. Leznoff "Characterizing Lone-Pair Activity of Birefringent Lead(II) Coordination Polymers by 207Pb Solid-State NMR", oral presentation at the "94th Canadian Chemistry Conference and Exhibition", Montreal, Quebec, Canada, June 5−9, 2011.

  15. G. A. Shamov, G. Schreckenbach "Benchmarking of Density Functional Theory Methods for the Olefin Polymerization Catalysis: A Search for Reliable Reference Methods", poster presentation at the "Manitoba Materials Conference 2011", Winnipeg, Manitoba, Canada, May 11, 2011.

  16. G. A. G. Chappellaz, A. M. Asaduzzaman, G. Schreckenbach "A Quantum-Mechanical Investigation of the Effects of Dye-Iodine Interactions on the Cell Voltage in Dye-Sensitized Solar Cells", poster presentation at the "Western Canadian Undergraduate Chemistry Conference (WCUCC2011)", Winnipeg, Manitoba, Canada, May 1−3, 2011.

  17. S. O. Odoh, Q. J. Pan, G. Schreckenbach, "Interaction of Aqueous Uranium Species with TiO2 Surfaces", oral presentation at the "Pacifichem 2010", Honululu, Hawaii, USA, December 15−20, 2010.

  18. A. M. Asaduzzaman, G. Schreckenbach, C.-H. Hu "Dye Regeneration Mechanism in the Dye-Sensitized Solar Cell: A Density-Functional Study", oral presentation at the "Pacifichem 2010", Honululu, Hawaii, USA, December 15−20, 2010.

  19. G. A. Shamov, G. Schreckenbach "High-Level Ab initio Benchmarks of Chain Propagation and Chain Transfer Steps for Small Model Ti(IV) Olefin Catalysts: Insertion and Molecular Weight", poster presentation at the "Pacifichem 2010", Honululu, Hawaii, USA, December 15−20, 2010.

  20. G. A. Shamov, G. Schreckenbach, P. H. M. Budzelaar "Benchmarking DFT Methods: Towards a Recipe for High-Throughput Computational Screening", oral presentation at the "Dutch Polymer Institute (DPI) Polyolefin Cluster Review Meeting", Amsterdam, The Netherlands, November 2−3, 2010.

  21. G. A. Shamov, P. H. M. Budzelaar, G. Schreckenbach "Stability of Hydrocarbons of the Polyhedrane and Para-Cyclophane Families: Matching Exchange and Correlation Density Functionals", poster presentation at the "17th Canadian Symposium on Theoretical Chemistry (CSTC2010)", Edmonton, Alberta, Canada, July 25−30, 2010.

  22. G. A. Shamov, P. H. M. Budzelaar, G. Schreckenbach "High-Level Ab initio Benchmarks of Chain Propagation and Chain Transfer Steps for Small Model Ti(IV) Olefin Catalysts: Insertion and Molecular Weight", poster presentation at the "3rd Blue Sky Conference on Catalytic Olefin Polymerization", Sorrento, Italy, June 20−23, 2010.

  23. A. T. Afaneh, G. Schreckenbach, F. Wang "Density Functional Study of Substituted (-SH, -S, -OH, Cl) Hydrated Ions of Hg2+", poster presentation at the "93rd Canadian Chemistry Conference and Exhibition", Toronto, Ontario, Canada, May 29−June 2, 2010.

  24. A. M. Asaduzzaman, G. Schreckenbach, C.-H. Hu "Dye Regeneration Mechanism in the Dye-Sensitized Solar Cell: A Density-Functional Theory Study", poster presentation at the "93rd Canadian Chemistry Conference and Exhibition", Toronto, Ontario, Canada, May 29−June 2, 2010.

  25. Q. J. Pan, G. Schreckenbach "Structures and Interaction of Actinyl Species Adsorbed onto Rutile (110) Surface: A Density Functional Study", poster presentation at the "93rd Canadian Chemistry Conference and Exhibition", Toronto, Ontario, Canada, May 29−June 2, 2010.

  26. S. O. Odoh, G. Schreckenbach, J. Stetefeld "Actinide and Cisplatin Complexes in the Hydrophobic Cavities of Tetrabrachion", poster presentation at the "93rd Canadian Chemistry Conference and Exhibition", Toronto, Ontario, Canada, May 29−June 2, 2010.

  27. Q. J. Pan, G. A. Shamov, G. Schreckenbach "Binuclear Uranium(VI) Complexes with a 'Pacman' Expanded Porphyrin: a Computational Probe for Unusual Bis-Uranyl Structures", poster presentation at the "7th Canadian Computational Chemistry Conference (CCCC7)", Halifax, Nova Scotia, Canada, July 20−24, 2009.

  28. G. A. Shamov, G. Schreckenbach "Testing the Performance of DFT-D Corrections for Hydrocarbons: Enthalpies of Hydrocarbon Isomerizations and Olefin Polymer Growth Reactions", poster presentation at the "7th Canadian Computational Chemistry Conference (CCCC7)", Halifax, Nova Scotia, Canada, July 20−24, 2009.

  29. A. M. Asaduzzaman, M. A. K. Khan, F. Wang, G. Schreckenbach, "Computational Studies of Structural, Electronic, Spectroscopic Properties and Stability of Methylmercury-Amino Acid Complexes and their Se Analogues" poster presentation at the "92nd Canadian Chemistry Conference and Exhibition", Hamilton, Ontario, Canada, May 30−June 3, 2009.

  30. A. M. Asaduzzaman, G. Schreckenbach, "Interactions of the I-/I3- − Redox Couple with the TiO2 Electrode in Dye-Sensitized Solar Cells: A Density-Functional Study" poster presentation at the "92nd Canadian Chemistry Conference and Exhibition", Hamilton, Ontario, Canada, May 30−June 3, 2009.

  31. G. A. Shamov, G. Schreckenbach "Assessment of the Performance of Dispersion-Corrected Density Functionals for Modeling of Single-Site Group (IV) Transition Metal Catalyzed Olefin Polymerization: Thermodynamics and Molecular Weights", poster presentation at the "92nd Canadian Chemistry Conference and Exhibition", Hamilton, Ontario, Canada, May 30−June 3, 2009.

  32. A. Chalaturnyk, G. A. Shamov, G. Schreckenbach, V. Busico, P. H. M. Budzelaar "DPI Project #641 High-Throughput Computation: Towards Reliable Prediction of Catalyst Performance", oral presentation at the "Dutch Polymer Institute (DPI) Polyolefin Cluster Review Meeting", Amsterdam, The Netherlands, November 12−13, 2008.

  33. S. M. Walker, G. Schreckenbach "Development and Implementation of a New Computational Analysis Tool for NMR Chemical Shifts", poster presentation at the "91st Canadian Chemistry Conference and Exhibition", Edmonton, Alberta, Canada, May 24−28, 2008.
    This poster won a prize for the best poster presentation in the Physical/Theoretical/Computational section of the undergraduate competition.

  34. G. Schreckenbach, J. E. C. Wren, G. A. Shamov "Actinyl Complexes in Highly Alkaline Media: Chemical Questions Answered", oral presentation at the "91st Canadian Chemistry Conference and Exhibition", Edmonton, Alberta, Canada, May 24−28, 2008.

  35. S. Popenova, R. C. Mawhinney G. Schreckenbach "Computational Study of Lithium Hexamethyl Disilazide (LiHMDS) Complexes: Effects of Solvation and Aggregation", oral presentation at the "91st Canadian Chemistry Conference and Exhibition", Edmonton, Alberta, Canada, May 24−28, 2008.

  36. S. M. Walker, G. Schreckenbach "Development and Implementation of a New Computational Analysis Tool for NMR Chemical Shifts", poster presentation at the "Western Canadian Undergraduate Chemistry Conference (WCUCC2008)", Winnipeg, Manitoba, Canada, May 1−3, 2008.
    This poster won a poster prize.

  37. J. E. C. Wren, G. Schreckenbach "Computational Studies of Neptunium(VII) in Alkaline Solutions", poster presentation at the "Western Canadian Undergraduate Chemistry Conference (WCUCC2008)", Winnipeg, Manitoba, Canada, May 1−3, 2008.
    This poster won a poster prize.

  38. G. Schreckenbach, J. E. C. Wren "Applying the Little Toolbox of Quantum Chemistry to the Global Energy Challenge: Application to Grätzel Cells", poster presentation at the "Innovations in Energy Conversion Materials Workshop", Banff, Alberta, Canada, November 18−20, 2007.

  39. R. B. Teklebrhan, G. Schreckenbach, F. Schweizer, N. Owens, K. Zhang "Conformational Preference and Kinetic Characteristics of Prolyl Trans/Cis Isomerization of Carbohydrate-Templated Proline Mimetics of Some Model Peptides Using Computational Methods", poster presentation at the "3rd Banff Symposium for Organic Chemistry (BSOC)", Banff, Alberta, Canada, November 9−12, 2007.

  40. G. Schreckenbach, M. A. Namdarghanbari, G. A. Shamov, N. B. Svenda "Uranyl Hydroxide", poster presentation at the "16th Canadian Symposium on Theoretical Chemistry (CSTC2007)", St. John's, Newfoundland, Canada, August 4−9, 2007.

  41. G. Schreckenbach, J. J. Berard, P. L. Arnold, D. B. Patel, J. B. Love "DFT Study of Polypyrrolic Macrocycles: Analysis of Actinyl-Oxo-to-Transition-Metal Bonding", poster presentation at the "16th Canadian Symposium on Theoretical Chemistry (CSTC2007)", St. John's, Newfoundland, Canada, August 4−9, 2007.

  42. J. J. Berard, G. Schreckenbach, P. L. Arnold, D. B. Patel, J. B. Love "Computational DFT Study of Polypyrrolic Macrocycles: Analysis of Actinyl-Oxo to Transition Metal Bonding", poster presentation at the "90th Canadian Chemistry Conference and Exhibition", Winnipeg, Manitoba, Canada, May 26−30, 2007.

  43. J. J. Berard, G. A. Shamov, G. Schreckenbach "A Density Functional (DFT) Study of the Various Forms of UN4O12 Containing Uranyl Nitrate", poster presentation at the "90th Canadian Chemistry Conference and Exhibition", Winnipeg, Manitoba, Canada, May 26−30, 2007.

  44. R. B. Teklebrhan, G. Schreckenbach, F. Schweizer "Computational Study of the Cis-Trans Isomerization of Fused and Spirocyclic Proline Analogues: Kinetic and Conformational Analysis of N-Acetyl-GlcProH-NHMe and N-Acetyl-GlcPro-OMe in the Gas Phase and Water", poster presentation at the "90th Canadian Chemistry Conference and Exhibition", Winnipeg, Manitoba, Canada, May 26−30, 2007.

  45. V. A. Pomogaev, A. V. Pomogaeva, A. R. O'Dea, G. Schreckenbach "Adaptation of the GIAO Theory of NMR Chemical Shifts to Periodic Systems", poster presentation at the "6th Canadian Computational Chemistry Conference (CCCC-6)", Vancouver, British Columbia, Canada, July 26−31, 2006.

  46. G. A. Shamov, G. Schreckenbach "Theoretical Actinide Molecular Science with Relativistic Density Functional Theory − Evaluation of Methods", poster presentation at the "Pacifichem 2005", Honolulu, Hawaii, USA, December 15−20, 2005.

  47. G. A. Shamov, G. Schreckenbach "Theoretical Study of the Oxidative Nucleophilic Substitution in the Uranyl Sapphyrine Complex", poster presentation at the "Pacifichem 2005", Honolulu, Hawaii, USA, December 15−20, 2005.

  48. G. A. Shamov, G. Schreckenbach "Theoretical Actinide Molecular Science with Relativistic Density Functional Theory − Evaluation of Methods", oral presentation at the "88th Canadian Chemistry Conference and Exhibition", Saskatoon, Saskatchewan, Canada, May 28−June 1, 2005.

  49. G. A. Shamov, G. Schreckenbach "Theoretical Study of the Oxidative Nucleophilic Substitution in the Uranyl Sapphyrine Complex", poster presentation at the "88th Canadian Chemistry Conference and Exhibition", Saskatoon, Saskatchewan, Canada, May 28−June 1, 2005.

  50. G. A. Shamov, G. Schreckenbach "Relativistic DFT Study of the UO22+ and UO2+ Complexation With Expanded Porphyrins", poster presentation at the "15th Canadian Symposium on Theoretical Chemistry (CSTC 2004)", Sainte-Adèle, Quebec, Canada, July 10−14, 2004.
  51. S. Popenova, R. C. Mawhinney, G. Schreckenbach "Theoretical Studies of Lithium Hexamethyl Disilazide Complexes: Effect of Solvation and Aggregation", poster presentation at the "39th IUPAC Congress and 86th Conference of The Canadian Society for Chemistry", Ottawa, Ontario, Canada, August 10−15, 2003.
  52. R. C. Mawhinney, G. Schreckenbach "NMR Quantum Computing: Applying Theoretical Methods to Designing Enhanced Molecular Systems", poster presentation at the "39th IUPAC Congress and 86th Conference of The Canadian Society for Chemistry", Ottawa, Ontario, Canada, August 10−15, 2003.
  53. S. Popenova, R. C. Mawhinney, G. Schreckenbach "Theoretical Studies of Lithium Hexamethyl Disilazide Complexes: Effect of Solvation and Aggregation", poster presentation at the "3rd Annual CERMM Symposium", Centre for Research in Molecular Modeling, Concordia University, Montreal, Quebec, Canada, January 10−11, 2003.
  54. R. C. Mawhinney, G. Schreckenbach "NMR Quantum Computing: Applying Theoretical Methods to Designing Enhanced Molecular Systems", oral presentation at the "3rd Annual CERMM Symposium", Centre for Research in Molecular Modeling, Concordia University, Montreal, Quebec, Canada, January 10−11, 2003. (abstract)
  55. R. L. Martin, P. J. Hay, G. Schreckenbach "Theoretical Studies of Actinyl Crown Ether Inclusion Complexes", oral presentation at the "Plutonium Futures 2000 Conference", Santa Fe, New Mexico, USA, July 10−13, 2000.
  56. T. Ziegler, G. Schreckenbach, Y. Ruiz-Morales, S. K. Wolff, Y. Khandogin, S. Patchkovskii "A GIAO-DFT Approach to the Calculation of NMR Parameters: Quantitative Results and Qualitative Interpretations", oral presentation at the "82nd Canadian Society for Chemistry Conference and Exhibition", Toronto, Ontario, Canada, May 30−June 2, 1999.
  57. G. Schreckenbach "The 57Fe NMR Shielding in Ferrocene Revisited. A Density-Functional Study of Orbital Energies, Shielding Mechanisms, and the Influence of the Exchange-Correlation Functional", poster presentation at the "Fall 1998 American Chemical Society National Meeting", Boston, Massachussets, USA August 23−27, 1998.
  58. G. Schreckenbach, P. J. Hay, R. L. Martin "Uranyl Tetrahydroxide (VI), [UO2(OH)4]2-: A Theoretical Study", poster presentation at the "13th Canadian Symposium on Theoretical Chemistry", Vancouver, British Columbia, Canada, August 2−7, 1998.
  59. P. J. Hay, G. Schreckenbach, R. L. Martin, L. R. Pratt "Novel O=U=O Linkages and Solution Properties of Actinide and Transition Metal Complexes", poster presentation at the "Gordon Research Conference on Inorganic Chemistry", Newport, Rhode Island, USA, July 19−24, 1998.
  60. S. K. Wolff, T. Ziegler, G. Schreckenbach "Spin-Orbit and Fermi-Contact in a DFT Calculation of NMR Shielding Tensors", poster presentation at the "Third Canadian Computational Chemistry Conference", Edmonton, Alberta, Canada, July 19−23, 1997.
  61. Y. Ruiz-Morales, G. Schreckenbach, T. Ziegler "A Theoretical Study of 13C and 17O NMR Shielding Tensors in Transition Metal Carbonyls Based on Density Functional Theory and Gauge-Including Atomic Orbitals", poster presentation at the "Third Canadian Computational Chemistry Conference", Edmonton, Alberta, Canada, July 19−23, 1997.
  62. G. Schreckenbach, T. Ziegler "Relativistic Calculations of NMR Chemical Shifts Using the DFT-GIAO Method", oral presentation at the "Spring 1997 American Chemical Society National Meeting", San Francisco, California, USA, April 13−17, 1997. (pictures)
  63. G. Schreckenbach, T. Ziegler "Calculation of ESR G-Tensors Based on Gauge Including Atomic Orbitals and Density Functional Theory", oral presentation at the "Eighteenth Annual West Coast Theoretical Chemistry Conference", Berkeley, California, USA, April 9−11, 1997. (pictures)
  64. G. Schreckenbach "Relativity and Magnetic Properties. A Density Functional Study", oral presentation, Department of Chemistry, University of Calgary, Calgary, Alberta, Canada, October 18, 1996.
  65. A. Bérces, L. Deng, R. M. Dickson, L. Fan, Y. Han, H. Jacobsen, J. C. W. Lohrenz, P. Margl, Y. Ruiz-Morales, G. Schreckenbach, D. P. Swerhone, T. K. Woo, T. Ziegler "Computational Modelling at the University of Calgary. Application and Method Development in the Ziegler Group", poster presentation at the "Alberta / British Columbia Inorganic Chemistry Colloqium", Kelowna, British Columbia, Canada, June 1995.
  66. G. Schreckenbach, T. Ziegler "The Calculation of NMR Shielding Tensors Based on Density Functional Theory and the Frozen Core Approximation", oral presentation at the "Spring 1995 American Chemical Society National Meeting", Anaheim, California, USA, April 2−7, 1995.
  67. J. Li, G. Schreckenbach, T. Ziegler "A Quasirelativistic Density Functional Study of the First Bond Dissociation Energy of Transition Metal Carbonyls", poster presentation at the "77th Canadian Society for Chemistry Conference and Exhibition", Winnipeg, Manitoba, Canada, May 29−June 2, 1994.
  68. G. Schreckenbach, T. Ziegler "The Nuclear Magnetic Shielding as a Second Order Property. An Implementation Using Density Functional Theory", oral presentation at the "77th Canadian Society for Chemistry Conference and Exhibition", Winnipeg, Manitoba, Canada, May 29−June 2, 1994.
  69. G. Schreckenbach, R. Kaschner, P. Ziesche "Model Description of the Electron Density of Metal Edges" (in German), oral presentation at the "55. Physikertagung und Frühjahrstagung des Arbeitskreises Festkörperphysik der Deutschen Physikalischen Gesellschaft (AFK der DPG)", Münster, Germany, April 8−12, 1991.
  70. G. Schreckenbach, R. Kaschner, P. Ziesche "Thomas-Fermi Treatment of a 90o Jellium Edge", poster presentation at the "21th Annual International Symposium on the Electronic Structure of Solids", Gaussig, Germany, March 11−15, 1991.

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F. Theses:

  1. G. Schreckenbach "Relativity and Magnetic Properties. A Density Functional Study" PhD Thesis, 210 pages, The University of Calgary, Calgary, Alberta, Canada, September 1996. (Title picture / download thesis, courtesy of Tom Ziegler)
  2. G. Schreckenbach "Calculation and Discussion of Electronic Properties of Jellium Edges and Surfaces" (in German), Diplomarbeit, 79 pages, Technische Universität Dresden, Dresden, Germany, July 1990.

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G. Quantum Chemistry Software Packages:

  1. E. J. Baerends, J. Autschbach, A. Bérces, F. M. Bickelhaupt, C. Bo, P. M. Boerrigter, L. Cavallo, D. P. Chong, L. Deng, R. M. Dickson, D. E. Ellis, M. van Faassen, L. Fan, T. H. Fischer, C. Fonseca Guerra, S. J. A. van Gisbergen, J. A. Groeneveld, O. V. Gritsenko, M. Grüning, F. E. Harris, P. van den Hoek, C. R. Jacob, H. Jacobsen, L. Jensen, G. van Kessel, F. Kootstra, E. van Lenthe, D. A. McCormack, A. Michalak, J. Neugebauer, V. P. Nicu, V. P. Osinga, S. Patchkovskii, P. H. T. Philipsen, D. Post, C. C. Pye, W. Ravenek, P. Ros, P. R. T. Schipper, G. Schreckenbach, J. G. Snijders, M. Solà, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T. A. Wesolowski, E. M. van Wezenbeek, G. Wiesenekker, S. K. Wolff, T. K. Woo, A. L. Yakovlev, T. Ziegler "ADF 2007.1 (Amsterdam Density Functional quantum chemistry package)", Scientific Computing & Modelling NV, Division of Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.
  2. Contributions to other software packages: GAMESS-UK, CHEMSHELL.

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H. Reports, Other Scientific and Related Publications:

  1. G. Schreckenbach, Letter to the editor, Chem. & Eng. News (2009), 87, issue 49, Dec. 7, 2009, p. 4.

  2. E. Karlsen, M. Sjøvoll, A. Fahmi, G. Schreckenbach, P. Sherwood "QUASI − Zeolite Modeling Application, Final Report", internal report, Daresbury, UK, Porsgrunn, Norway, June 2001 (45 pages).
  3. G. Schreckenbach "Density Functional Calculations on Actinide Compounds", web article, in "The Newsletter of CCP1, Collaborative Computational Project 1", CLRC Daresbury Laboratory, Daresbury, UK, March 2001.
  4. P. J. Hay, R. L. Martin, G. Schreckenbach "Theoretical Studies of Actinide Complexes in Solution Using Density Functional Theory" in "Theoretical Division − Self Assessment, Special Feature", Los Alamos National Laboratory, Los Alamos, New Mexico, USA, April 2000 (2 pages).
  5. R. L. Martin, P. J. Hay, G. Schreckenbach, L. R. Pratt "Theoretical Studies of Actinyl Crown Complexes in Solution" in "Theoretical Division − Self Assessment, Special Feature", Los Alamos National Laboratory, Los Alamos, New Mexico, USA, May 1999 (2 pages).
  6. P. J. Hay, R. L. Martin, L. R. Pratt, G. Schreckenbach "Electronic Structure and Solvation Properties of Actinide Molecules" in "Theoretical Division − Self Assessment, Special Feature", Los Alamos National Laboratory, Los Alamos, New Mexico, USA, May 1997 (2 pages).
  7. P. Bormann, K. Wyllegalla, G. Schreckenbach "Basic Research for the Investigation of Seismic Signals in Wells and Boreholes" (in German), report to the Federal Ministery of Science and Technology of Germany, Potsdam, Germany, March 1991.

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Last updated: February 17, 2014   (Georg Schreckenbach)

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