A. In Refereed Journals:

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147. S. O. Odoh, G. Schreckenbach "Using the M06 Functional for Uranium Gas-Phase Structure and Thermochemistry", J. Chem. Theory Comp. (2024), under revision.
146. G. Kour, G. Schreckenbach "A Relativistic DFT Study and QTAIM Analysis of Complexes of Th(IV), Pa(IV), Pa(V) and U(IV) with an Extended Polypyrrolic Ligand in Comparison with their U(VI) Analogues", Inorg. Chem. (2024), under revision.
145. K. Manokaran, G. Schreckenbach, R. Ahuja, V. Subramanian "2D-Buckled Boron Arsenide for Superior Gas Sensing with Selective Optical Response", ChemPhysChem (2024), under revision.
144. C. A. Peeples, D. Samuvel Michael, P. H. T. Philipsen, G. Schreckenbach "Periodic Solvation in ADF-BAND", J. Chem. Theory Comp. (2024), under revision.
143. Z. Zhang, J. Li, C. Wang, Y. Gao, G. Schreckenbach, X. Li, Z. Wang "4f-orbital Contraction induced Changing of the Local Electron Densities of Cobalt 3d Orbitals for Efficient Electrocatalytic CO₂ Reduction", Inorg. Chem. (2024), under revision.
142. M. S. Oakley, G. Schreckenbach "Trends in Methanol-solvated Actinide Ions and Actinide Expanded Porphyrin Complexes", Inorg. Chem. (2024), under revision.
141. J. Li, C. Ding, Y. Gao, P. Zhao, Z. Lu, M. Shi, G. Schreckenbach, X. Li, Z. Wang "Synergic Coordination in ⁸⁹Zr-DFO Complexes: Computational and Experimental Insights into Auxiliary Ligands", Inorg. Chem. Front. (2024), under revision.
140. F. Zamanian, Z. Mahdavifar, G. Schreckenbach "2D Ag₂MP₂S₆ (M=Cd, Zn) Chalcogenides: Structural, Electro-Optical Features, and Photocatalytic Potential", J. Alloys Compd. (2024), submitted.

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139. P. Randhawa, C. M. K. Stienstra, S. Chen, Y. Gao, G. Schreckenbach, V. Radchenko, C. F. Ramogida "Development of Thiacrown Ligands for Encapsulation of Mercury-197m/g into Radiopharmaceuticals", Dalton Trans. (2024), accepted Oct. 15, 2024.
138. Y. Gao, W. Xie, B. Wang, G. Schreckenbach, A. O. Govorov, Z. Wang "Observing the Role of Electron Delocalization in Electronic Transport by Incorporating Actinides into Ligated Metal-Chalcogenide Superatom", Langmuir 40 (2024), 15023−15030. [Link to journal]
137. D. Samuvel Michael, G. Schreckenbach "Bis(acyl)phosphide Complexes of U(III)/U(IV): A Case of a Hidden Redox-active Ligand", Inorg. Chem. 63 (2024), 9711−9714. [Link to journal]
136. A. Jennifer G, G. Schreckenbach, E. Varathan "Computational Study of Core Modified Dipyriamethyrin for the Competitive Complexation of Am³⁺/Cm³⁺ From Their Trichlorides", Dalton Trans. 53 (2024), 7899−7911. [Link to journal]
135. R. Rutkauskaite, X. Zhang, A. W. Woodward, Y. Liu, G. Herrera, J. Purkis, S. D. Woodall, M. Sarsfield, G. Schreckenbach, L. S. Natrajan, P. L. Arnold "The Effect of Ancillary Ligands on Hydrocarbon C-H Bond Functionalization by Uranyl Photocatalysts", Chem. Sci. 15 (2024), 6965−6978. [Link to journal]
134. P. Grover, M. S. Oakley, G. Schreckenbach "A First-Principles Study of Adsorption of Actinide Complexes on Borophene", J. Phys. Chem. C 128 (2024), 3033−3042. [Link to journal]
133. K. A. Veilleux, G. Schreckenbach, D. E. Herbert "Designing Biphenanthridine-Based Singlet Fission Materials Using Computational Chemistry", invited article, Mol. Syst. Des. Eng. 9 (2024), 423−435. [Link to journal]

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132. A. Parimi, E. Mosher, G. Schreckenbach "Periodic Trends in Trivalent Actinide Halides, Phosphates, and Arsenates", Dalton Trans. 52 (2023), 18035−18044. [Link to journal]
131. A. Parimi, G. Schreckenbach "Interactions Between Metals and Eudistomins of Ascidian Origin: A Computational Study", Inorg. Chem. 62 (2023), 19178−19194. [Link to journal]
130. Y. F. Wang, S. M. Wang, X. Zhang, H. Nian, L. S. Zheng, X. Wang, G. Schreckenbach, W. Jiang, L. P. Yang, L. L. Wang "Precise Recognition in Water by an Endo-Functionalized Cavity: Tuning the Complementarity of Binding Sites", Angew. Chem. Int. Ed. 62 (2023), e202310115 (8 pages). [Link to journal]
129. A. Jennifer G, Y. Gao, G. Schreckenbach, E. Varathan "Periodic Trends in the Stabilization of Actinyls in Their Higher Oxidation States Using Pyrrophen Ligands", Inorg. Chem. (2023), Inorg. Chem. 62 (2023), 6920−6933. [Link to journal]
128. B. Abyaz, Z. Mahdavifar, G. Schreckenbach "2D Mg₂M₂X₅ (M= B, Al, Ga, In, Tl; X=S, Se, Te) Monolayers: Novel Stable Semiconductors for Water Splitting Photocatalysts", Appl. Surf. Sci. 621 (2023), 156892. [Link to journal]

127. P. Randhawa, K. L. Gower-Fry, C. M. K. Stienstra, M. Tosato, S. Chen, Y. Gao, A. W. McDonagh, V. Di Marco, V. Radchenko, G. Schreckenbach, C. F. Ramogida "Selective Chelation of the Exotic Meitner-Auger Emitter Mercury-197m/g with Sulfur-rich Macrocyclic Ligands: Towards the Future of Theranostic Radiopharmaceuticals", Chem. Eur. J. 29 (2023), e202203815 (14 pages). [Link to journal]
126. Y. Gao, A. Jennifer G, E. Varathan, G. Schreckenbach "Understanding the Coordination Chemistry of Am^III/Cm^III in the DOTA Cavity: Insights from Energetics and Electronic Structure Theory", Inorg. Chem. 62 (2023), 3229−3237. [Link to journal]
125. I. Carbo-Bague, C. Li, B. L. McNeil, Y. Gao, A. W. McDonagh, M. Van de Voorde, M. Ooms, P. Kunz, H. Yang, V. Radchenko, G. Schreckenbach, C. F. Ramogida "Comparative Study of a Decadentate Acyclic Chelate, HOPO-O₁₀, and its Octadentate Analogue, HOPO-O₈, for Radiopharmaceutical Applications", Inorg. Chem. 62 (2023), 20549−20566. (Special Issue: Inorganic Chemistry of Radiopharmaceuticals.) [Link to journal]
124. J. Tomeček, C. Li, G. Schreckenbach "Actinium Coordination Chemistry: A DFT Study with Monodentate and Bidentate Ligands", invited article J. Comp. Chem. 44 (2023), 334−345. (Special Issue in Honour of Prof. Gernot Frenking on Occasion of his 75^th Birthday.) [Link to journal]

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123. N. R. Andreychuk, B. Vidjayacoumar, J. S. Price, S. Kervazo, C. A. Peeples, D. J. H. Emslie, V. Vallet, A. S. P. Gomes, F. Réal, G. Schreckenbach, P. W. Ayers, I. Vargas-Baca, H. A. Jenkins, J. F. Britten "Uranium(IV) Alkyl Cations: Synthesis, Structures, Comparison with Thorium(IV) Analogues, and the Influence of Arene-Coordination on Thermal Stability and Ethylene Polymerization Activity", Chem. Sci. 13 (2022), 13748−13763. (Part of 2022 Chemical Science HOT Article Collection.) [Link to journal]
122. X. Zhang, S. L. Adelman, B. T. Arko, C. R. De Silva, J. Su, S. A. Kozimor, V. Mocko, J. C. Shafer, B. W. Stein, G. Schreckenbach, E. R. Batista, P. Yang "Advancing the Am Extractant Design through the Interplay among Planarity, Preorganization, and Substitution Effects", Inorg. Chem. 61 (2022), 11556−11570. [Link to journal]
121. A. Jennifer G, Y. Gao, G. Schreckenbach, E. Varathan "Chemical Bonding in Actinyl(V/VI) Dipyriamethyrin Complexes for the Actinide Series from Americium to Californium: A Computational Investigation", Dalton Trans. 51 (2022), 10006−10019. [Link to journal]
120. D. S. Desmond, D. Saltymakova, O. Crabeck, G. Schreckenbach, J. D. Xidos, D. G. Barber, D. Isleifson, G. A. Stern "Methods for Predicting Partitioning and Fate of Petroleum Hydrocarbons in a Sea Ice Environment", J. Phys. Chem. A 126 (2022), 772−786. [Link to journal]
119. N. Janatipour, Z. Mahdavifar, S. Noorizadeh, G. Schreckenbach "Achieved Negative Differential Resistance Behavior of Si/B-substituted into a C₆ Chain Sandwiched Between Capped Carbon Nanotube Junctions", RSC Adv. 12 (2022), 1758−1768. [Link to journal]

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118. B. Abyaz, Z. Mahdavifar, G. Schreckenbach, Y. Gao "Prediction of Beryllium Clusters (Be_n; n=3-25) from First Principles", Phys. Chem. Chem. Phys. 23 (2021), 19716−19728. [Link to journal]
117. Y. Gao, E. Varathan, P. Grover, G. Schreckenbach "Computational Characterization of Ac^III-DOTA Complexes in Aqueous Solution", Inorg. Chem. 60 (2021), 6971−6975. [Link to journal]
116. E. Varathan, Y. Gao, G. Schreckenbach "Computational Study of Actinyl Ion Complexation with Dipyriamethyrin Macrocyclic Ligands", invited article (as part of the Josef Michl Festschrift Virtual Special Issue), J. Phys. Chem. A 125 (2021), 920−932. [Link to journal]
115. Y. Gao, P. Grover, G. Schreckenbach "Stabilization of Hydrated Ac^III Cation: The Role of Superatom States in Actinium-Water Bonding", Chem. Sci. 12 (2021), 2655−2666. [Link to journal]

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114. P. Manikandan, J. Karunakaran, E. Varathan, G. Schreckenbach, A. K. Mohanakrishnan "Diels-Alder Reaction of Tetraarylcyclopentadienones with Benzo[b]thiophene S,S-dioxides: An Unprecedented De-Oxygenation vs. Sulfur Dioxide Extrusion", Chem. Commun. 56 (2020), 15317−15320. [Link to journal]
113. Q. Zhang, Y. Gao, R. Wang, Y. Zhu, X. Xie, G. Schreckenbach, Z. Wang "Interaction Potential Energy Surface Between Superatoms", Chem. Commun. 56 (2020), 14681−14684. [Link to journal]
112. W. J. M. J. S. R. Jayasundara, G. Schreckenbach "Theoretical Study of p- and n- Doping of Polythiophene and Polypyrrole Based Conjugated Polymers", J. Phys. Chem. C 124 (2020), 17528−17537. [Link to journal]
111. J. Jian, E. Varathan, T. Cheisson, T. Jian, W. W. Lukens, R. L. Davis, E. J. Schelter, G. Schreckenbach, J. K. Gibson "Proton Affinities of Pertechnetate (TcO₄^-) and Perrhenate (ReO₄^-)", Phys. Chem. Chem. Phys. 22 (2020), 12403−12411. [Link to journal]
     The paper has been included into the themed collection 2020 PCCP HOT Articles.
110. S. Ahmad, G. Schreckenbach "Ab Initio Study of Strain and Electric Field Dependent Variation in Electronic and Thermoelectric Properties of PdS₂", Mater. Today Commun. 24 (2020), 100976 (10 pages). [Link to journal]
109. P. Grover, L. S. Ferch, G. Schreckenbach "Adsorption of Actinide (U-Pu) Complexes on the Silicene and Germanene Surface − A Theoretical Study", J. Phys. Chem. A 124 (2020), 1522−1534. [Link to journal]

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108. M. Zegke, X. Zhang, I. Pidchenko, J. A. Hlina, R. M. Lord, J. Purkis, G. S. Nichol, N. Magnani, G. Schreckenbach, T. Vitova, J. B. Love, P. L. Arnold "Differential Uranyl(V) Oxo-Group Bonding Between the Uranium and Metal Cations from Groups 1, 2, 4, and 12; a High-Energy X-ray Absorption, Computational, and Synthetic Study", Chem. Sci. 10 (2019), 9740−9751. [Link to journal]
107. K. Müller, H. Foerstendorf, R. Steudtner, S. Tsushima, M. U. Kumke, G. Lefèvre, J. Rothe, H. Mason, Z. Szabó, P. Yang, C. K. R. Adam, R. André, K. Brennenstuhl, I. Chiorescu, H. M. Cho, G. Creff, F. Coppin, K. Dardenne, C. Den Auwer, B. Drobot, S. Eidner, N. J. Hess, P. Kaden, A. Kremleva, J. Kretzschmar, S. Krüger, J. A. Platts, P. J. Panak, R. Polly, B. A. Powell, T. Rabung, R. Redon, P. E. Reiller, N. Rösch, A. Rossberg, A. C. Scheinost, B. Schimmelpfennig, G. Schreckenbach, A. Skerencak-Frech, V. Sladkov, P. L. Solari, Z. Wang, N. M. Washton, X. Zhang "Interdisciplinary Round-Robin Test on Molecular Spectroscopy of the U(VI) Acetate System", ACS Omega 4, (2019), 8167-8177. [Link to journal]
106. A. M. Asaduzzaman, D. Riccardi, A. T. Afaneh, S. J. Cooper, J. C. Smith, F. Wang, J. M. Parks, G. Schreckenbach "Environmental Mercury Chemistry − In Silico", invited review article, Acc. Chem. Res. 52, (2019), 379−388. [Link to journal]
105. J. N. Tian, M. Zheng, L. Li, G. Schreckenbach, Y. R. Guo, Q. J. Pan "Theoretical Investigation of U(I) Arene Complexes − Is the Elusive U(I) Oxidation State Accessible?", New J. Chem. 43 (2019), 1469−1477. [Link to journal]

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104. H. Yao, H. Ke, X. Zhang, S. J. Pan, L. P. Yang, M. S. Li, L. P. Yang, G. Schreckenbach, W. Jiang "Molecular Recognition of Hydrophilic Molecules in Water by Combining Hydrophobic Effects with Hydrogen Bonding", J. Am. Chem. Soc. 140 (2018), 13466−13477. [Link to journal]
103. C. Match, J. Perkins, G. Schreckenbach "Simple Computational Screening of Potential Singlet Fission Molecules", Theor. Chem. Acc. 137 (2018), 109 (12 pages). [Link to journal]
102. H. B. Zhao, M. Zheng, G. Schreckenbach, Q. J. Pan "Could New U(II) Complexes be Accessible Via Tuning Hybrid Heterocalix[4]arene? A Theoretical Study of Redox and Structural Properties", Dalton Trans. 47 (2018), 2148−2151. [Link to journal]

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101. T. P. Kaloni, P. K. Giesbrecht, G. Schreckenbach, M. S. Freund "Polythiophene: From Fundamental Perspectives to Applications", invited perspective, Chem. Mater. 29 (2017), 10248−10283. [Link to journal]
100. S. Kumar, G. Kour, G. Schreckenbach, S. Andotra, G. Hundal, V. Sharma, S. Jaglan, S. K. Pandey "3,4-Dimethyl Diphenyldithiophosphate of Mononuclear Cobalt(II) with N-donor Ligands: Synthesis, Structural Characterization, DFT and Antibacterial Studies", J. Mol. Struct. 1141 (2017), 23−30. [Link to journal]
99. G. Schreckenbach "Differential Solvation", Chem. Eur. J. 23 (2017), 3797−3803. [Link to journal]
98. H. B. Zhao, M. Zheng, G. Schreckenbach, Q. J. Pan "Interfacial Interaction of Titania Nanoparticles and Ligated Uranyl Species: A Relativistic DFT Investigation", Inorg. Chem. 56 (2017), 2763−2776. [Link to journal]

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97. T. P. Kaloni, G. Schreckenbach, M. S. Freund "Band Gap Modulation in Polythiophene and Polypyrrole-Based Systems", Sci. Rep. 6 (2016), 36554 (18 pages). [Link to journal]
96. X. J. Zheng, N. L. Bell, C. J. Stevens, Y. X. Zhong, G. Schreckenbach, P. L. Arnold, J. B. Love, Q. J. Pan "Relativistic DFT and Experimental Studies of Mono- and Bis-Actinyl Complexes of an Expanded Schiff-base Polypyrrole Macrocycle", invited article, Dalton Trans. 45 (2016), 15910−15921. [Link to journal]
95. Z. Bao, H. B. Zhao, N. Qu, G. Schreckenbach, Q. J. Pan "Theoretical Investigation of Low-Valent Uranium and Transuranium Complexes of a Flexible Small-Cavity Macrocycle: Structural, Formation Reaction and Redox Properties", invited article, Dalton Trans. 45 (2016), 15970−15982. [Link to journal]
94. P. L. Arnold, M. S. Dutkiewicz, M. Zegke, O. Walter, C. Apostolidis, E. Hollis, A. F. Pecharman, N. Magnani, J. C. Griveau, E. Colineau, R. Caciuffo, X. Zhang, G. Schreckenbach, J. B. Love "Subtle Interactions and Electron Transfer Between U^III, Np^III, or Pu^III and Uranyl Mediated by the Oxo Group", Angew. Chem. Int. Ed. 128 (2016), 12989−12993. [Link to journal]
93. M. Modarresi, W. B. Kuang, T. P. Kaloni, M. R. Roknabadi, G. Schreckenbach "Topological Phase in Oxidized Zigzag Stanene Nanoribbons", AIP Advances 6 (2016), 095019. [Link to journal]
92. C. A. Peeples, G. Schreckenbach "Implementation of the SM12 Solvation Model into ADF and Comparison with COSMO", J. Chem. Theory Comp. 12 (2016), 4033−4041. [Link to journal]
91. N. Qu, Y. X. Zhong, G. Schreckenbach, Q. J. Pan "A Computational Investigation of Polypyrrolic Macrocyclic Actinyl Complexes: Effects of Explicit Solvent Coordination on Structure, Vibrational Spectra and Redox Property", Theor. Chem. Acc. 135 (2016), 1−9. [Link to journal]
90. B. Amin, T. P. Kaloni, G. Schreckenbach, M. S. Freund "Materials Properties of Out-of-Plane Heterostructures of MoS₂-WSe₂ and WS₂-MoSe₂", Appl. Phys. Lett. 108 (2016), 063105 (5 pages). [Link to journal]
89. T. P. Kaloni, G. Schreckenbach, M. S. Freund, U. Schwingenschlögl "Current Developments in Silicene and Germanene", invited review article, Phys. Status Solidi − Rapid Res. Lett. 10 (2016), 133−142. [Link to journal (article)]
    The review is featured on the Cover of the February Issue of the journal.

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88. D. M. Su, X. J. Zheng, Q. J. Pan, G. Schreckenbach "Highly Diverse Bonding Between Two U³⁺ Ions When Ligated by a Flexible Polypyrrolic Macrocycle", Organometallics 34 (2015), 5225−5232. [link to journal]
87. A. T. Afaneh, G. Schreckenbach "Fluorescence Enhancement/Quenching Based on Metal Orbital Control: Computational Studies of a 6-Thienyllumazine-Based Mercury Sensor", J. Phys. Chem. A 119 (2015), 8106−8116. [link to journal]
86. J. Yao, X. J. Zheng, Q. J. Pan, G. Schreckenbach "Highly Valence-diversified Binuclear Uranium Complexes of a Schiff-base Polypyrrolic Macrocycle: Prediction of Unusual Structures, Electronic Properties and Formation Reactions", Inorg. Chem. 54 (2015), 5438−5449. [link to journal]
85. T. P. Kaloni, M. Modarresi, M. Tahir, M. R. Roknabadi, G. Schreckenbach, M. S. Freund "Electrically Engineered Band Gap in Two-Dimensional Ge, Sn, and Pb: A First-Principles and Tight-Binding Approach", J. Phys. Chem. C 119 (2015), 11896−11902. [link to journal]
84. T. P. Kaloni, G. Schreckenbach, M. S. Freund "Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic Versus Molecular Calculations", J. Phys. Chem. C 119 (2015), 3979−3989. [link to journal]
83. A. M. Asaduzzaman, D. J. Wasylenko, C. P. Berlinguette, G. Schreckenbach "Substitution Effects on the Water Oxidation of Ruthenium Catalysts: A Quantum-Chemical Look", J. Phys. Chem. C 119 (2015), 242−250. [link to journal]

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82. T. P. Kaloni, G. Schreckenbach, M. S. Freund "Large and Tunable Enhancement of the Band Gap in Silicene by Small Organic Molecule Adsorption", J. Phys. Chem. C 118 (2014), 23361−23367. [link to journal]
81. A. T. Afaneh, G. Schreckenbach, F. Wang "Theoretical Study of the Formation of Mercury (Hg²⁺) Complexes in Solution Using an Explicit Solvation Shell in Implicit Solvent Calculations", J. Phys. Chem. B 118 (2014), 11271−11283. [link to journal]
80. A. T. Afaneh, G. Schreckenbach "Conformation/Tautomerization Effect on the pK_a Values of Lumazine and 6-thienyllumazine", J. Phys. Org. Chem. 27 (2014), 690−700. [link to journal]
79. 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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78. S. Duhovic, J. V. 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]
77. 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]
76. 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]
75. S. O. Odoh, G. Schreckenbach "DFT Study of Uranyl Peroxo Complexes with H₂O, F^-, OH^-, CO₃^2- and NO₃^-", Inorg. Chem. 52 (2013), 5590−5602. [link to journal]
74. 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]
73. 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]
72. 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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71. 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]
70. 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]
69. 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]
68. 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]
67. 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]
66. 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]
65. 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]
64. 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.]
63. 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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62. 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]
61. 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.]
60. 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. Commun. 47 (2011), 5720−5722. [link to journal]
59. 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]
58. A. M. Asaduzzaman, G. Schreckenbach "Chalcogenophilicity of Mercury", Inorg. Chem. 50 (2011), 3791−3798. [link to journal]
57. 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]
56. 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.]
55. 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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54. 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.]
53. 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]
52. 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]
51. R. B. Teklebrhan, K. Zhang, G. Schreckenbach, F. Schweizer, S. D. 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]
50. 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]
49. M. Bühl, G. Schreckenbach "Oxygen Exchange in Uranyl Hydroxide Via Two 'Non-Classical' Ions", Inorg. Chem. 49 (2010), 3821−3827. [link to journal]
48. 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]
47. 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]
46. Q. J. Pan, G. A. Shamov, G. Schreckenbach "Binuclear Uranium(VI) Complexes with a 'Pacman' Expanded Porphyrin: Computational Evidence for Highly Unusual Bis-Actinyl 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]

44. 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]
43. G. Schreckenbach, G. A. Shamov "Theoretical Actinide Molecular Science", Acc. Chem. Res. 43 (2010), 19−29. [link to journal]

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42. 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]
41. 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]
40. 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.
39. 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]
38. 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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37. 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]
36. 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]
35. 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]
34. 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]
33. 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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32. 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]
31. 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.
30. 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]
29. 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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28. 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]

27. G. Schreckenbach "Density Functional Calculations of ¹⁹F and ²³⁵U NMR Chemical Shifts in Uranium (VI) Chloride Fluorides UF_6-nCl_n: Influence of the Relativistic Approximation and Role of the Exchange-Correlation Functional", Int. J. Quantum Chem. 101 (2005), 372−380.
26. 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).
25. 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.
24. 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]
23. 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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22. 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]
21. 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]
20. 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]
19. G. Schreckenbach "Mixed Uranium Chloride Fluorides UF_6-nCl_n and Methoxyuranium Fluorides UF_6-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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18. 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)
17. 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)
16. 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)
15. 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)
14. 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)
13. 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)
12. 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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11. 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)
10. 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)
9. 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)
8. 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)
7. 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)
6. 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)
5. 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.
4. J. Li, G. Schreckenbach, T. Ziegler "A Reassessment 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.
3. 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.
2. 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.
1. G. Schreckenbach, R. Kaschner, P. Ziesche "Force Sum Rules, Stress Theorems, and Thomas-Fermi Treatment of a 90^o Jellium Edge", Phys. Rev. B46 (1992), 7864−7867.

B. Book Chapters, Conference Proceedings, Conference Proceedings (Refereed):

7. D. S. Desmond, J. Xidos, G. Schreckenbach, D. G. Barber, D. Isleifson, G. A. Stern "Estimation of the Temperature Dependence of the Octanol-Water Partition Coefficient for Select Chlorobenzenes Using Computational Chemistry", Proceedings of the Forty-fourth AMOP Technical Seminar, Environment and Climate Change Canada, Ottawa, ON, Canada, 2022, pp. 539-552.
6. I. Carbo-Bague, C. Li, Y. Gao, G. Schreckenbach, C. Ramogida "Synthesis and Radiolabeling of a Novel Decadentate Ligand 3,4,3,3-(LI-1,2-HOPO)" (refereed conference abstract), Nuclear Medicine and Biology, 96-97 (2021), S12−S13.
5. 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.

4. 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.
2. 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)
1. G. Schreckenbach, R. Kaschner, P. Ziesche "Thomas-Fermi Treatment of a 90^o Jellium Edge", in: P. Ziesche, H. Eschrig (Eds.), "Electronic Structure of Solids '91", Akademie-Verlag, Berlin, 1991, pp. 172−173.

C. Invited Lectures at Conferences:

43. I. Carbo-Bague, C. Li, S. Saini, S. J. Cingoranelli, P. Randhawa, L. London, B. L. McNeil, P. R. W. J. Davey, Y. Gao, C. Rodriguez-Rodriguez, M. Tosato, H. Yang, G. Schreckenbach, S. E. Lapi, C. F. Ramogida, "Multidentate 1,2-Hydroxypyridinone (HOPO) Chelators as Scaffolds for Radiometal-based Theranostics", invited talk, "45^th International Conference on Coordination Chemistry (ICCC45)", Colorado State University, Fort Collins, CO, USA, July 28−August 3, 2024.

42. G. Schreckenbach, "Actinium Chemistry in Silico: Aquo Complexes, Radiopharmaceuticals and the Value of Basic Research", invited plenary lecture, "International Conference on the Cooperation and Integration of Industry, Education, Research and Application (Harbin)", Harbin, China, October 24, 2023 (online lecture).

41. G. Schreckenbach, "Quantum-Chemical Computational Modelling of 2D Materials", invited talk, "Canadian Chemistry Conference and Exhibition (CSC 2023)" (Symposium on "Theory Guided Discovery of Energy Materials"), Vancouver, British Columbia, Canada, June 4−8, 2023.

40. G. Schreckenbach, "Energy-Degeneracy-Driven Covalency and Superatoms: Bonding Analysis Tools Applied to Actinide Chemistry", invited talk, "12^th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020)", Vancouver, British Columbia, Canada, July 3−8, 2022. (Conference postponed from 2020 to 2022 due to public health advisories.)

39. G. Schreckenbach, "Quantum-Chemical Modelling of 2D Materials", invited plenary lecture, "Canadian Symposium on Theoretical and Computational Chemistry (CSTCC 2022)", Kelowna, British Columbia, Canada, June 27−July 1, 2022. (Conference postponed from 2020 to 2022 due to public health advisories.)

38. G. Schreckenbach, "Quantum-chemical computational modelling of 2D materials", invited plenary lecture, "6^th International Conference on Recent Advances in Material Chemistry (ICRAMC-2022)", virtual online conference, Kattankulathur, India, Februrary 17−19, 2022.

37. Y. Gao, G. Schreckenbach, "Aqueous Ac³⁺: Insights from Computational Chemistry and Superatom States", invited talk, "Pacifichem 2021", virtual online conference, Honolulu, Hawaii, USA, December 16−21, 2021.

36. P. Grover, L. S. Ferch, G. Schreckenbach, "Interaction of Actinides with Two-dimensional (2D) Materials", invited talk, "Pacifichem 2021", virtual online conference, Honolulu, Hawaii, USA, December 16−21, 2021.

35. G. Schreckenbach, "Actinides on Surfaces", invited plenary lecture, "International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials", Santa Fe, New Mexico, USA, February 2−5, 2020.

34. G. Schreckenbach, "Chemistry at the Bottom of the Periodic Table: Theoretical Actinide Molecular Sciences", invited plenary lecture, "Manitoba Chemistry Symposium (MCS2019)", Brandon, Manitoba, Canada, May 3−4, 2019.

33. G. Schreckenbach, "Theoretical Actinide Molecular Science: Macrocycle Complexes and Surface Interactions", invited talk, "2018 Materials Research Society (MRS) Spring Meeting" (Symposium entitled "Issues, Challenges and Opportunities in Actinide Materials"), Phoenix, Arizona, USA, April 2−6, 2018.
32. G. Schreckenbach, "Differential Solvation Effects on Reaction Energetics", invited talk, "Spring 2017 American Chemical Society National Meeting" (Symposium in Honor of David Clark), San Francisco, California, USA, April 2−6, 2017.
31. G. Schreckenbach, "Modeling of One- and Two-Dimensional Systems: Mineral Surfaces, Interfaces, Polymers, Two-Dimensional Materials", invited plenary lecture, "Canadian Symposium on Theoretical and Computational Chemistry (CSTCC 2016)", Regina, Saskatchewan, Canada, July 10−15, 2016.
30. G. Schreckenbach, "Differential Solvation", invited talk, "99^th Canadian Chemistry Conference and Exhibition (CSC2016)" (Symposium in Honor of Tom Ziegler), Halifax, Nova Scotia, Canada, June 6−9, 2016.
29. G. Schreckenbach, S. O. Odoh "Computational Investigations of Actinyl Hydroxide Complexes", invited talk, "Spring 2016 American Chemical Society National Meeting" (Symposium in Honor of Richard Martin), San Diego, California, USA, March 13−17, 2016.
28. G. Schreckenbach "Theoretical Actinide Molecular Science: Aqueous Species, Macrocycles, Mineral Surfaces", invited plenary lecture, "International Workshop on Advanced Techniques in Actinide Spectroscopy 2014 (ATAS 2014)", Dresden, Germany, November 3−7, 2014.
27. C. Peeples, G. Schreckenbach "SM12 in ADF/BAND", invited talk at the "ADF Developer Workshop", Amsterdam, The Netherlands, February 18−20, 2014.
26. 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.
25. 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.
24. 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 "95^th Canadian Chemistry Conference and Exhibition (CSC2012)", Calgary, Alberta, Canada, May 26−30, 2012.
23. 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 "9^th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2011)", Santiago de Compostela, Spain, July 17−22, 2011.
22. G. Schreckenbach, G. A. Shamov, Q. J. Pan "Computational Studies of Actinide-Macrocycle Inclusion Complexes", invited talk at the "26^th Rare Earth Research Conference (RERC11)", Santa Fe, New Mexico, USA, June 19−23, 2011.
21. 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.
20. G. A. Shamov, G. Schreckenbach "Theoretical Studies of Actinide Inclusion Complexes with Different Macrocycles", invited talk at the "89^th Canadian Chemistry Conference and Exhibition (CSC2006)", Halifax, Nova Scotia, Canada, May 27−31, 2006.
19. 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.
18. G. Schreckenbach, G. A. Shamov "Theoretical Studies of Actinyl Complexes", invited talk at "Pacifichem 2005", Honolulu, Hawaii, USA, December 15−20, 2005.
17. G. Schreckenbach, G. A. Shamov "Theoretical Actinide Molecular Science − New Developments", invited plenary lecture, "40^th Symposium for Theoretical Chemistry", Suhl, Germany, September 19−23, 2004.
16. G. Schreckenbach "Density Functional Calculations of Actinide Complexes", invited plenary lecture, "2^nd Annual CERMM Symposium", Centre for Research in Molecular Modeling, Concordia University, Montreal, Quebec, Canada, January 19, 2002.
15. M. Sjøvoll, E. Karlsen, A. Fahmi, P. Sherwood, G. Schreckenbach "Catalytic NO_x 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.

13. 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)

12. 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)

11. 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.

10. 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.

9. 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.

8. 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.

7. 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.

6. 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.

5. G. Schreckenbach "Density Functional Calculations of NMR Chemical Shifts in Actinide Compounds", invited talk at the "Fall 1998 American Chemical Society National Meeting", Boston, Massachussetts, USA, August 23−27, 1998.
4. G. Schreckenbach "Density Functional Studies of Relativistic Effects and Magnetic Properties", invited plenary lecture, "13^th Canadian Symposium on Theoretical Chemistry", Vancouver, British Columbia, Canada, August 2−7, 1998.
3. 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 "81^st Canadian Society for Chemistry Conference and Exhibition", Whistler, British Columbia, Canada, May 31−June 4, 1998.
2. 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.
1. 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 Satellite Symposium of the 9^th International Congress of Quantum Chemistry", Durham, North Carolina, USA, June 3−7, 1997.

D. Other Invited Lectures:

32. G. Schreckenbach "Actinium Chemistry in Silico: Superatoms and the Value of Basic Research", invited (online) lecture, PTC-Virtual Seminar Series, November 29, 2022.
31. G. Schreckenbach "Quantum-Chemical Computational Modelling of 2D Materials", invited lecture, School of Science, Engineering, and Technology, Penn State Harrisburg, November 1, 2019.
30. G. Schreckenbach "Theoretical Actinide Molecular Science", invited lecture, Universität zu Köln, Cologne, Germany, September 20, 2018. [Announcement poster]
29. G. Schreckenbach "Chemistry with Computers", invited lecture, Science Research Talks at Migizii Agamik, Migizi Agamik, University of Manitoba, Winnipeg, Manitoba, Canada, October 19, 2015.
28. G. Schreckenbach "Quantum Chemistry Applied to Actinides: Methods, Mineral Surfaces, Macrocycles and Other Systems", invited talk, 2014 Glenn T. Seaborg Center (GTSC) seminar series, The Glenn T. Seaborg Center, Lawrence Berkeley National Laboratory (Berkeley Lab), Berkeley, California, USA, July 9, 2014.
27. 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.
26. 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.
25. 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.
24. 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.
23. G. Schreckenbach "Theoretical Actinide Molecular Science", invited talk, Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada, March 29, 2007.
21. and 22.  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.
20. G. Schreckenbach "Theoretical Actinide Molecular Science", invited talk, Department of Chemistry, University of Winnipeg, Winnipeg, Manitoba, Canada, March 31, 2006.
18. and 19.  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.

17. 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.

16. G. Schreckenbach "Science Policy in Canada" (in German), invited talk, Rotary Club of Eisenach, Eisenach, Germany, December 2003.
14. and 15.  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.
13. G. Schreckenbach "Theoretical Actinide Molecular Science", invited talk, Department of Physics, University of Manitoba, Winnipeg, Manitoba, Canada, November 2003.
12. G. Schreckenbach "Theoretical Actinide Molecular Science: Relativistic Density Functional Studies", invited talk, Department of Chemistry, University of Manitoba, Winnipeg, Manitoba, Canada, November 2002.
11. 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.
10. 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.
9. 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.
8. 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.
7. 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.

4. to 6.  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.

3. 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.

2. 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.

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

E. Contributed Lectures and Posters:

145. X. Zhang, S. L. Adelman, B. T. Arko, C. R. De Silva, J. Su, S. A. Kozimor, V. Mocko, J. C. Shafer, B. W. Stein, G. Schreckenbach, E. R. Batista, P. Yang, "Polypyridyl Extractant Design for Actinide Separation", oral presentation at the "ATAS − AnXAS 2024 Joint Workshop", Karlsruhe, Germany, October 7−11, 2024.

144. C. Li, I. Carbo-Bague, C. F. Ramogida, G. Schreckenbach, "Computational Ligand Design for Targeted Alpha Therapy", oral presentation at the "ATAS − AnXAS 2024 Joint Workshop", Karlsruhe, Germany, October 7−11, 2024.

143. D. Samuvel Michael, J. R. Gárate Ruiz, G. Schreckenbach, "Charge Transfer Excitations with Constricted Variational Density Functional Fheory as an Alternative to TDDFT: A Benchmark Study", poster presentation at the "Canadian Symposium on Theoretical and Computational Chemistry (CSTCC 2024)", Halifax, Nova Scotia, Canada, July 22−25, 2024.
     This poster won a poster prize at the conference.

142. X. Zhang, C. Vollmer, H. Ramanantoanina, G. Schreckenbach, M. Haverkort, T. Vitova, "Probing Actinide Bonding Properties by Computations and Advanced X-ray Spectroscopy", oral presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2024)", Winnipeg, Manitoba, Canada, June 2−6, 2024.

141. K. Manokaran, G. Schreckenbach, "Theoretical Prediction of Two-Dimensional Nuclear Fuel Materials: ThO₂ and ThN₂ Sheets", poster presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2024)", Winnipeg, Manitoba, Canada, June 2−6, 2024.
     This poster won a poster prize at the conference.

140. A. Sadeghifar, G. A. DiLabio, R. K. Bowles, E. R. Johnson, J. Hollett, A. Otero de la Roza, G. Schreckenbach, R. K. Szilagyi, T. Woo, "The Pan-Canadian Computational Chemistry Course (PC₃) Program: A Collaborative Approach to Training Graduate Students in Applied Computational Chemistry", oral presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2024)", Winnipeg, Manitoba, Canada, June 2−6, 2024.

139. K. A. Veilleux, D. E. Herbert, G. Schreckenbach, "Designing Biphenanthridine-Based Singlet Fission Materials Using Computational Chemistry", poster presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2024)", Winnipeg, Manitoba, Canada, June 2−6, 2024.

138. A. Parimi, G. Schreckenbach, "Computational Study of Interactions of Amino Acids with Americium, Curium, and Europium", poster presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2024)", Winnipeg, Manitoba, Canada, June 2−6, 2024.

137. D. Samuvel Michael, G. Schreckenbach, "U(VI) Retention Mechanisms on the (010) Edge Surface of Montmorillonite at High pH − A Density Functional Study", oral presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2024)", Winnipeg, Manitoba, Canada, June 2−6, 2024.

136. L. S. Ferch, G. Schreckenbach, "Interactions Between 2D SnTe and Oligomers", poster presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2024)", Winnipeg, Manitoba, Canada, June 2−6, 2024.

135. X. Zhang, C. Li, G. Schreckenbach, "Computational Ligand Design for Actinide Separations and Radiation Therapy", oral presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2024)", Winnipeg, Manitoba, Canada, June 2−6, 2024.

134. A. Parimi, G. Schreckenbach, "Interactions Between Metals and Eudistomins of Ascidian Origin: A Computational Study", oral presentation at the "53^rd Journées des Actinides International Conference", Lille, France, April 15−18, 2024.

133. A. Parimi, G. Schreckenbach, "Metal-Eudistomin Complexation in Ascidians: A Computational Study", poster presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2023)", Vancouver, British Columbia, Canada, June 4−8, 2023.

132. C. Li, G. Schreckenbach, "Theoretical Study on the Coordination and Structural Chemistry of Actinide and Lanthanide Complexes for Targeted Radionuclide Therapy (TRT)", poster presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2023)", Vancouver, British Columbia, Canada, June 4−8, 2023.

131. D. Samuvel Michael, G. Schreckenbach, "Coordination of UIII/UIV with Bis(Acyl) Phosphide Ligands: A DFT Study", poster presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2023)", Vancouver, British Columbia, Canada, June 4−8, 2023.

130. I. Carbo-Bague, C. Li, B. L. McNeil, Y. Gao, A. W. McDonagh, M. van der Voorde, M. Ooms, P. Kunz, V. Radchenko, H. Yang, G. Schreckenbach, C. F. Ramogida, "Synthesis and Evaluation of a Novel Decadentate Ligand, HOPO-O10, for the Stable Chelation of Radiolanthanides and Actinides for Radiopharmaceutical Applications", oral presentation at the "Canadian Chemistry Conference and Exhibition (CSC 2023)", Vancouver, British Columbia, Canada, June 4−8, 2023.

129. G. Schreckenbach, "Actinium Chemistry in Silico: Aquo Complexes and Radiopharmaceuticals", oral presentation at the "2^nd International Workshop on Theory Frontiers in Actinide Science: Chemistry and Materials", Santa Fe, New Mexico, USA, February 26 −March 1, 2023.

128. A. Jennifer G, Y. Gao, G. Schreckenbach, E. Varathan, "Chemical Bonding in Actinyl(V/VI) Dipyriamethyrin Complexes for the Actinide Series from Americium to Californium: A Computational Investigation", poster presentation at the "DAE-BRNS Symposium on Current Trends in Theoretical Chemistry (CTTC-2022)", Anushaktinagar, Mumbai, India, September 22−24, 2022.

127. G. Schreckenbach, Y. Gao, C. Li, J. Tomeček, P. Grover, "Actinium Chemistry in Silico", oral presentation, "Actinides Revisited 2022", Dresden, Germany, September 21−23, 2022.

126. A. Sadeghifar, G. A. DiLabio, N. Mora-Diez, A. Brown, J. W. Gauld, E. R. Johnson, P. A. Johnson, J. Hollett, G. Schreckenbach, S. Wetmore, T. K. Woo, "The Pan-Canadian Computational Chemistry Course (PC₄) Program: A Collaborative Approach to Training Graduate Students in Applied Computational Chemistry", poster presentation at the "12^th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020)", Vancouver, British Columbia, Canada, July 3−8, 2022. (Conference postponed from 2020 to 2022 due to public health advisories.)

125. A. Parimi, E. Mosher, G. Schreckenbach, "Periodic Trends in An³⁺ Trihalides", poster presentation at the "12^th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020)", Vancouver, British Columbia, Canada, July 3−8, 2022. (Conference postponed from 2020 to 2022 due to public health advisories.)

124. C. Li, G. Schreckenbach, "Theoretical Study on the Coordination and Structural Chemistry of Actinium Complexes for Targeted α Therapy (TAT)", poster presentation at the "12^th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020)", Vancouver, British Columbia, Canada, July 3−8, 2022. (Conference postponed from 2020 to 2022 due to public health advisories.)

123. K. Manokaran, G. Schreckenbach, "Growth of Two-dimensional Phosphorene on a Polymeric Substrate: A First-Principles Study", poster presentation at the "12^th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020)", Vancouver, British Columbia, Canada, July 3−8, 2022. (Conference postponed from 2020 to 2022 due to public health advisories.)

122. G. Schreckenbach, "Aqueous Ac³⁺: Insights from Computational Chemistry and Superatom States", oral presentation at the "105^th Canadian Chemistry Conference and Exhibition (CCCE2022)", Calgary, Alberta, Canada, June 13−17, 2022.

121. D. S. Desmond, J. D. Xidos, G. Schreckenbach, D. G. Barber, D. Isleifson, G. A. Stern "Estimation of the Temperature Dependence of the Octanol-Water Partition Coefficient for Select Chlorobenzenes Using Computational Chemistry", poster presentation at the "44^rd AMOP Technical Seminar on Environmental Contamination and Response", virtual online conference, Canada, June 7−9, 2022.

120. C. Li, Y. Gao, G. Schreckenbach "Ac³⁺ in Silico: Computational Studies of Actinium Chelation", oral presentation at the "Pacifichem 2021", virtual online conference, Honolulu, Hawaii, USA, Dec. 16−21, 2021.

119. E. Varathan, G. Schreckenbach "Relativistic Density Functional Theory Study of Actinyl Ions Complexation with Dipyriamethyrin Macrocyclic Ligands", poster presentation at the "51^st IUPAC General Assembly and 48^th World Congress | 104^th Canadian Chemistry Conference and Exhibition (IUPAC|CCCE 2021)", virtual online conference, Canada, August 13−20, 2021.

118. X. Zhang, G. Schreckenbach "Reduction of Uranium(VI) at the Surface of TiO₂", poster presentation at the "51^st IUPAC General Assembly and 48^th World Congress | 104^th Canadian Chemistry Conference and Exhibition (IUPAC|CCCE 2021)", virtual online conference, Canada, August 13−20, 2021.

117. A. Parimi, R. Santos, X. Zhang, G. Schreckenbach "Interactions of Uranyl Ion with Bidentate Eudistomin Ligands", poster presentation at the "51^st IUPAC General Assembly and 48^th World Congress | 104^th Canadian Chemistry Conference and Exhibition (IUPAC|CCCE 2021)", virtual online conference, Canada, August 13−20, 2021.

116. G. Schreckenbach "Bonding Analysis Tools Applied to Actinide Chemistry", oral presentation at the "51^st IUPAC General Assembly and 48^th World Congress | 104^th Canadian Chemistry Conference and Exhibition (IUPAC|CCCE 2021)", virtual online conference, Canada, August 13−20, 2021.

115. D. S. Desmond, G. Schreckenbach, J. D. Xidos, D. Saltymakova, D. Isleifson, D. G. Barber, G. A. Stern "Methods for Predicting Partitioning and Fate of Petroleum Hydrocarbons and Heterocyclic Compounds in a Sea Ice Environment", poster presentation at the "43^rd AMOP Technical Seminar on Environmental Contamination and Response", virtual online conference, Canada, June 8−10, 2021.

114. I. Carbo-Bague, C. Li, Y. Gao, G. Schreckenbach, C. Ramogida "Synthesis and Radiolabeling of a Novel Decadentate Ligand 3,4,3,3-(LI-1,2-HOPO)", poster presentation at the "eSRS 2021 virtual meeting", May 17−19, 2021.

113. X. Zhang, G. Schreckenbach "Computational Studies of Actinide 'Pacman' Complexes", poster presentation at the "ACS Spring 2021, virtual online conference", USA, April 5−30, 2021.

112. A. Parimi, R. Santos, X. Zhang, G. Schreckenbach "Interactions of Uranyl Ion with Bidentate Eudistomin Ligands", poster presentation at the "ACS Spring 2021, virtual online conference", USA, April 5−30, 2021.

111. X. Zhang, G. Schreckenbach "Computational Studies of Actinide 'Pacman' Complexes", poster presentation at the "13^th School on the Physics and Chemistry of the Actinides & 50^èmes Journées des Actinides", virtual online conference, France, March 22−25, 2021.

110. A. Parimi, R. Santos, X. Zhang, G. Schreckenbach "Interactions of Uranyl Ion with Bidentate Eudistomin Ligands", poster presentation at the "13^th School on the Physics and Chemistry of the Actinides & 50^èmes Journées des Actinides", virtual online conference, France, March 22−25, 2021.

109. G. Schreckenbach "Bonding Analysis Tools Applied to Actinide Chemistry", oral presentation at the "103^rd Canadian Chemistry Conference and Exhibition (CCCE2020/ CSC2020)", Winnipeg, Manitoba, Canada, May 24−28, 2020. (Conference cancelled due to public health advisory.)

108. E. Varathan, G. Schreckenbach "Relativistic Density Functional Theory Study of Actinyl Ions Complexation with Dipyriamethyrin Macrocyclic Ligands", poster presentation at the "103^rd Canadian Chemistry Conference and Exhibition (CCCE2020/ CSC2020)", Winnipeg, Manitoba, Canada, May 24−28, 2020. (Conference cancelled due to public health advisory.)

107. Y. Gao, G. Schreckenbach "Understanding Actinium(III) Hydration Structure and Coordination Chemistry: Applying Insights from the Superatom States", oral presentation at the "103^rd Canadian Chemistry Conference and Exhibition (CCCE2020/ CSC2020)", Winnipeg, Manitoba, Canada, May 24−28, 2020. (Conference cancelled due to public health advisory.)

106. X. Zhang, G. Schreckenbach, E. R. Batista, P Yang, P. L. Arnold "Theoretical Study of Interactions Between N-donating Ligands and Actinides", oral presentation at the "103^rd Canadian Chemistry Conference and Exhibition (CCCE2020/ CSC2020)", Winnipeg, Manitoba, Canada, May 24−28, 2020. (Conference cancelled due to public health advisory.)

105. X. Zhang, J. Su, G. Schreckenbach, E. R. Batista, P. Yang "Theoretical Studies of Actinide-Terpyridine Type Ligand Interactions", poster presentation at the "International Workshop on Theory Frontiers in Actinide Sciences: Chemistry and Materials", Santa Fe, New Mexico, USA, February 2−5, 2020.

104. C. A. Peeples, G. Schreckenbach, G. Hanna "Role of Alkyl Halide Structure on the Free Energy Barrier of the Menshutkin Reaction: A DFT Study", poster presentation at "The Utah Workshop in Molecular and Solid-State Theory", Park City, Utah, USA, September 22−27, 2019.

103. D. S. Desmond, G. Schreckenbach, J. D. Xidos, D. Saltymakova, D. Isleifson, D. G. Barber, G. A. Stern "Methods for Predicting Partitioning and Fate of Petroleum Hydrocarbons and Heterocyclic Compounds in a Sea Ice Environment", poster presentation at the "International Glaciological Society Symposium, Sea Ice at the Interface", Winnipeg, Manitoba, Canada, August 19−23, 2019.

102. T. P. Kaloni, P. Grover, G. Schreckenbach "Computational Modeling of 2D Materials", oral presentation at the "102^nd Canadian Chemistry Conference and Exhibition (CCCE2019/ CSC2019)", Quebec, Quebec, Canada, June 3−7, 2019.

101. Y. Gao, Z.Wang, G. Schreckenbach "First-principles Study of Electronic Structure for Superatom Systems Containing f and ds Electrons", oral presentation at the "102^nd Canadian Chemistry Conference and Exhibition (CCCE2019/ CSC2019)", Quebec, Quebec, Canada, June 3−7, 2019.

100. P. Grover, G. Schreckenbach "Effect of Adsorption of Actinide (U-Pu) Complexes on Silicene Surface and Tunability of Band Gap − A DFT Study", poster presentation at the "102^nd Canadian Chemistry Conference and Exhibition (CCCE2019/ CSC2019)", Quebec, Quebec, Canada, June 3−7, 2019.

99. G. Schreckenbach "Actinides on Surfaces", oral presentation at the "Spring 2019 American Chemical Society National Meeting", Orlando, Florida, USA, March 31−April 4, 2019.

98. S. Jayasundara, G. Schreckenbach "Theoretical Study of p- and n- Doping of Polythiophene Based Conjugated Polymers", poster presentation at the "101^st Canadian Chemistry Conference and Exhibition (CSC2018)", Edmonton, Alberta, Canada, May 27−31, 2018.

97. L. Ferch, G. Schreckenbach "Computational Study of Uranium on Silicene", poster presentation at the "101^st Canadian Chemistry Conference and Exhibition (CSC2018)", Edmonton, Alberta, Canada, May 27−31, 2018.

96. T. P. Kaloni, G. Schreckenbach "Computational Modeling of 2D Materials", oral presentation at the "101^st Canadian Chemistry Conference and Exhibition (CSC2018)", Edmonton, Alberta, Canada, May 27−31, 2018.

95. X. Zhang, G. Schreckenbach, W. Jiang, H. Ke, S. J. Pan, L. P. Yang, H. Yao "Molecular Recognition of Hydrophilic Molecules in Water by Combining Hydrophobic Effects with Hydrogen Bonding", oral presentation at the "101^st Canadian Chemistry Conference and Exhibition (CSC2018)", Edmonton, Alberta, Canada, May 27−31, 2018.

94. T. P. Kaloni, L. S. Ferch, M. S. Freund, G. Schreckenbach "Modeling of Two-Dimensional (2D) Materials: Influence of Chemical Modifications", oral presentation at the "11^th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017)", München (Munich), Germany, August 27−September 1, 2017.

93. G. Kour, G. Schreckenbach "Computational Study of Pacman Complexes of Th(IV) and U(IV) in Comparison to their U(VI) Analogues", poster presentation at the "100^th Canadian Chemistry Conference and Exhibition (CSC2017)", Toronto, Ontario, Canada, May 28−June 1, 2017.

92. C. Match, J. Perkins, G. Schreckenbach, M. Adeyemi, L. S. Ferch, G. Kour "Simple Computational Screening of Potential Singlet Fission Materials", oral presentation at the "100^th Canadian Chemistry Conference and Exhibition (CSC2017)", Toronto, Ontario, Canada, May 28−June 1, 2017.

91. T. P. Kaloni, G. Schreckenbach, S. Jayasundara "Quantum-Chemical Modeling of Conducting Polymers and 2D Materials", oral presentation at the "100^th Canadian Chemistry Conference and Exhibition (CSC2017)", Toronto, Ontario, Canada, May 28−June 1, 2017.

90. J. Perkins, G. Schreckenbach "Can Computational Parameters Be Correlated to Experimental Efficiencies of Dye Sensitized Solar Cells?", poster presentation at the "99^th Canadian Chemistry Conference and Exhibition (CSC2016)", Halifax, Nova Scotia, Canada, June 6−9, 2016.

89. X. B. Zhang, G. Schreckenbach "Reaction of Plutonium Oxide Clusters with Hydroperoxide in Gas Phase", poster presentation at the "99^th Canadian Chemistry Conference and Exhibition (CSC2016)", Halifax, Nova Scotia, Canada, June 6−9, 2016.

88. C. Peeples, G. Schreckenbach, P. Philipsen "Periodic Solvation in ADF-BAND", oral presentation at the "99^th Canadian Chemistry Conference and Exhibition (CSC2016)" (Symposium in Honor of Tom Ziegler), Halifax, Nova Scotia, Canada, June 6−9, 2016.

87. T. K. Woo, G. Schreckenbach, C. C. Pye "A Tribute to Tom Ziegler (1945−2015)", oral presentation at the "99^th Canadian Chemistry Conference and Exhibition (CSC2016)" (Symposium in Honor of Tom Ziegler), Halifax, Nova Scotia, Canada, June 6−9, 2016.

86. G. Kour, J. Perkins, G. Schreckenbach "Computational Screening of Potential Singlet Fission Molecules", poster presentation at the "Manitoba Materials Conference 2016", Winnipeg, Manitoba, Canada, May 10, 2016.

85. J. Perkins, G. Schreckenbach "Can Computational Parameters be Correlated to Experimental Efficiencies of Dye Sensitized Solar Cells?", poster presentation at the "Manitoba Materials Conference 2016", Winnipeg, Manitoba, Canada, May 10, 2016.

84. G. Schreckenbach, Q. J. Pan, X. B. Zhang "Computational Studies of Actinide 'Pacman' Complexes", oral presentation at the "Pacifichem 2015", Honolulu, Hawaii, USA, December 15−20, 2015.

83. T. P. Kaloni, G. Schreckenbach, M. S. Freund "Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic versus Molecular Calculations", poster presentation at the "Pacifichem 2015", Honolulu, Hawaii, USA, December 15−20, 2015.

82. T. P. Kaloni, G. Schreckenbach, M. S. Freund "Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption", oral presentation at the "Graphene Canada 2015: Graphene & 2D Materials International Conference and Exhibition", Montreal, Quebec, Canada, October 14−16, 2015.

81. C. Match, J. Perkins, G. Schreckenbach "Computational Screening of Singlet Fission Molecules", poster presentation at the "2015 Singlet Fission Workshop", Lyons, Colorado, USA, June 20−23, 2015.

80. X. B. Zhang, G. Schreckenbach, P. Arnold, M. Zegke, J. Love "A Theoretical Study of Uranyl(V) Polypyrrolic Macrocycles", poster presentation at the "98^th Canadian Chemistry Conference and Exhibition (CSC2015)", Ottawa, Ontario, Canada, June 13−17, 2015.

79. G. Schreckenbach, C. Peeples "SM12 Implementation into the ADF Program and Periodic-boundary Condition ADF-BAND Program", poster presentation at the "98^th Canadian Chemistry Conference and Exhibition (CSC2015)", Ottawa, Ontario, Canada, June 13−17, 2015.

78. J. Perkins, G. Schreckenbach "Computational Screening of Dye Molecules for Dye Sensitized Solar Cells: Method Design and Testable Parameters", poster presentation at the "98^th Canadian Chemistry Conference and Exhibition (CSC2015)", Ottawa, Ontario, Canada, June 13−17, 2015.

77. T. P. Kaloni, G. Schreckenbach, M. S. Freund "The Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic versus Molecular Calculations", oral presentation at the "98^th Canadian Chemistry Conference and Exhibition (CSC2015)", Ottawa, Ontario, Canada, June 13−17, 2015.

76. T. P. Kaloni, G. Schreckenbach, M. S. Freund "Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption", oral presentation at the "98^th Canadian Chemistry Conference and Exhibition (CSC2015)", Ottawa, Ontario, Canada, June 13−17, 2015.

75. C. Match, J. Perkins, G. Schreckenbach "Computational Studies of Materials for Solar Energy Conversion", oral presentation at the "98^th Canadian Chemistry Conference and Exhibition (CSC2015)", Ottawa, Ontario, Canada, June 13−17, 2015.

74. T. P. Kaloni, G. Schreckenbach, M. S. Freund "The Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic Versus Molecular Calculations", poster presentation at the "Manitoba Materials Conference 2015", Winnipeg, Manitoba, Canada, May 12, 2015.

73. G. Schreckenbach "Actinide−'Pacman' Complexes" oral presentation at the "10^th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014)", Santiago, Chile, October 5−10, 2014.

72. T. P. Kaloni, G. Schreckenbach, M. S. Freund "The Structural and Electronic Properties of Polythiophene and its Derivatives: Periodic versus Molecular Calculations", poster presentation at the "Gordon Research Conference on Conductivity and Magnetism in Molecular Materials", Lewiston, Maine, USA, August 3−8, 2014.

71. C. Peeples, G. Schreckenbach "SM12 Implementation into the ADF Program" poster presentation at the "97^th Canadian Chemistry Conference and Exhibition (CSC2014)", Vancouver, British Columbia, Canada, June 1−5, 2014.

70. S. W. C. Maclean, G. Schreckenbach "Computational Study of a Binuclear Pentavalent Uranyl Complex in a Schiff-Base Polypyrrolic Macrocycle", poster presentation at the "97^th Canadian Chemistry Conference and Exhibition (CSC2014)", Vancouver, British Columbia, Canada, June 1−5, 2014.

69. X. B. Zhang, G. Schreckenbach, S. O. Odoh "A Comparative Relativistic Study of Modern Density Functionals for Uranium Complexes", poster presentation at the "97^th Canadian Chemistry Conference and Exhibition (CSC2014)", Vancouver, British Columbia, Canada, June 1−5, 2014.

68. S. O. Odoh, G. Schreckenbach, J. A. Reyes "Density Functional Studies of Plutonyl Hydrolysis versus Uranyl/Neptunyl Hydrolysis", oral presentation at the "97^th Canadian Chemistry Conference and Exhibition (CSC2014)", Vancouver, British Columbia, Canada, June 1−5, 2014.

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

66. 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 "3^rd Meeting of the European f-Element Network (EUFEN3)", Nürnberg, Germany, April 12−15, 2014.
    

65. W. A. de Jong, S. O. Odoh, G. Schreckenbach "Modeling the Reactivity and Formation of Gas-Phase Actinide Species", oral presentation at the "Spring 2014 American Chemical Society National Meeting", Dallas, Texas, USA March 16−20, 2014.
64. 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 "96^th Canadian Chemistry Conference and Exhibition (CSC2013)", Quebec City, Quebec, Canada, May 26−30, 2013.
    This poster won a prize "for the best poster presentation among all student presentations in materials chemistry".

63. 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.

62. 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.

61. 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.

60. 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.
59. 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 "95^th Canadian Chemistry Conference and Exhibition (CSC2012)", Calgary, Alberta, Canada, May 26−30, 2012.

58. 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 "94^th Canadian Chemistry Conference and Exhibition (CSC2011)", Montreal, Quebec, Canada, June 5−9, 2011.

57. 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 "94^th Canadian Chemistry Conference and Exhibition (CSC2011)", Montreal, Quebec, Canada, June 5−9, 2011.

56. 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.

55. 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.

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

53. 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", Honolulu, Hawaii, USA, December 15−20, 2010.

52. 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", Honolulu, Hawaii, USA, December 15−20, 2010.

51. 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.

50. 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 "17^th Canadian Symposium on Theoretical Chemistry (CSTC2010)", Edmonton, Alberta, Canada, July 25−30, 2010.

49. 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 "3^rd Blue Sky Conference on Catalytic Olefin Polymerization", Sorrento, Italy, June 20−23, 2010.

48. A. T. Afaneh, G. Schreckenbach, F. Wang "Density Functional Study of Substituted (-SH, -S, -OH, Cl) Hydrated Ions of Hg²⁺", poster presentation at the "93^rd Canadian Chemistry Conference and Exhibition (CSC2010)", Toronto, Ontario, Canada, May 29−June 2, 2010.

47. 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 "93^rd Canadian Chemistry Conference and Exhibition (CSC2010)", Toronto, Ontario, Canada, May 29−June 2, 2010.

46. Q. J. Pan, G. Schreckenbach "Structures and Interaction of Actinyl Species Adsorbed onto Rutile (110) Surface: A Density Functional Study", poster presentation at the "93^rd Canadian Chemistry Conference and Exhibition (CSC2010)", Toronto, Ontario, Canada, May 29−June 2, 2010.

45. S. O. Odoh, G. Schreckenbach, J. Stetefeld "Actinide and Cisplatin Complexes in the Hydrophobic Cavities of Tetrabrachion", poster presentation at the "93^rd Canadian Chemistry Conference and Exhibition (CSC2010)", Toronto, Ontario, Canada, May 29−June 2, 2010.

44. 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 "7^th Canadian Computational Chemistry Conference (CCCC7)", Halifax, Nova Scotia, Canada, July 20−24, 2009.

43. 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 "7^th Canadian Computational Chemistry Conference (CCCC7)", Halifax, Nova Scotia, Canada, July 20−24, 2009.

42. 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 "92^nd Canadian Chemistry Conference and Exhibition (CSC2009)", Hamilton, Ontario, Canada, May 30−June 3, 2009.

41. 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 "92^nd Canadian Chemistry Conference and Exhibition (CSC2009)", Hamilton, Ontario, Canada, May 30−June 3, 2009.

40. 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 "92^nd Canadian Chemistry Conference and Exhibition (CSC2009)", Hamilton, Ontario, Canada, May 30−June 3, 2009.

39. 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.

38. S. M. Walker, G. Schreckenbach "Development and Implementation of a New Computational Analysis Tool for NMR Chemical Shifts", poster presentation at the "91^st Canadian Chemistry Conference and Exhibition (CSC2008)", 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.

37. G. Schreckenbach, J. E. C. Wren, G. A. Shamov "Actinyl Complexes in Highly Alkaline Media: Chemical Questions Answered", oral presentation at the "91^st Canadian Chemistry Conference and Exhibition (CSC2008)", Edmonton, Alberta, Canada, May 24−28, 2008.

36. S. Popenova, R. C. Mawhinney G. Schreckenbach "Computational Study of Lithium Hexamethyl Disilazide (LiHMDS) Complexes: Effects of Solvation and Aggregation", oral presentation at the "91^st Canadian Chemistry Conference and Exhibition (CSC2008)", Edmonton, Alberta, Canada, May 24−28, 2008.

35. 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.

34. 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.

33. 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.

32. 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 "3^rd Banff Symposium for Organic Chemistry (BSOC)", Banff, Alberta, Canada, November 9−12, 2007.

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

30. 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 "16^th Canadian Symposium on Theoretical Chemistry (CSTC2007)", St. John's, Newfoundland, Canada, August 4−9, 2007.

29. 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 "90^th Canadian Chemistry Conference and Exhibition (CSC2007)", Winnipeg, Manitoba, Canada, May 26−30, 2007.

28. 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 "90^th Canadian Chemistry Conference and Exhibition (CSC2007)", Winnipeg, Manitoba, Canada, May 26−30, 2007.

27. 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 "90^th Canadian Chemistry Conference and Exhibition (CSC2007)", Winnipeg, Manitoba, Canada, May 26−30, 2007.

26. 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 "6^th Canadian Computational Chemistry Conference (CCCC-6)", Vancouver, British Columbia, Canada, July 26−31, 2006.

25. 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.

24. 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.

23. G. A. Shamov, G. Schreckenbach "Theoretical Actinide Molecular Science with Relativistic Density Functional Theory − Evaluation of Methods", oral presentation at the "88^th Canadian Chemistry Conference and Exhibition (CSC2005)", Saskatoon, Saskatchewan, Canada, May 28−June 1, 2005.

22. G. A. Shamov, G. Schreckenbach "Theoretical Study of the Oxidative Nucleophilic Substitution in the Uranyl Sapphyrine Complex", poster presentation at the "88^th Canadian Chemistry Conference and Exhibition (CSC2005)", Saskatoon, Saskatchewan, Canada, May 28−June 1, 2005.

21. G. A. Shamov, G. Schreckenbach "Relativistic DFT Study of the UO₂²⁺ and UO₂⁺ Complexation With Expanded Porphyrins", poster presentation at the "15^th Canadian Symposium on Theoretical Chemistry (CSTC 2004)", Sainte-Adèle, Quebec, Canada, July 10−14, 2004.
20. S. Popenova, R. C. Mawhinney, G. Schreckenbach "Theoretical Studies of Lithium Hexamethyl Disilazide Complexes: Effect of Solvation and Aggregation", poster presentation at the "39^th IUPAC Congress and 86^th Conference of The Canadian Society for Chemistry", Ottawa, Ontario, Canada, August 10−15, 2003.
19. R. C. Mawhinney, G. Schreckenbach "NMR Quantum Computing: Applying Theoretical Methods to Designing Enhanced Molecular Systems", poster presentation at the "39^th IUPAC Congress and 86^th Conference of The Canadian Society for Chemistry", Ottawa, Ontario, Canada, August 10−15, 2003.
18. S. Popenova, R. C. Mawhinney, G. Schreckenbach "Theoretical Studies of Lithium Hexamethyl Disilazide Complexes: Effect of Solvation and Aggregation", poster presentation at the "3^rd Annual CERMM Symposium", Centre for Research in Molecular Modeling, Concordia University, Montreal, Quebec, Canada, January 10−11, 2003.
17. R. C. Mawhinney, G. Schreckenbach "NMR Quantum Computing: Applying Theoretical Methods to Designing Enhanced Molecular Systems", oral presentation at the "3^rd Annual CERMM Symposium", Centre for Research in Molecular Modeling, Concordia University, Montreal, Quebec, Canada, January 10−11, 2003. (abstract)
16. 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.
15. 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 "82^nd Canadian Society for Chemistry Conference and Exhibition (CSC1999)", Toronto, Ontario, Canada, May 30−June 2, 1999.
14. 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.
13. G. Schreckenbach, P. J. Hay, R. L. Martin "Uranyl Tetrahydroxide (VI), [UO₂(OH)₄]^2-: A Theoretical Study", poster presentation at the "13^th Canadian Symposium on Theoretical Chemistry", Vancouver, British Columbia, Canada, August 2−7, 1998.
12. 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.
11. 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.
10. 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.
9. 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)
8. 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)
7. G. Schreckenbach "Relativity and Magnetic Properties. A Density Functional Study", oral presentation, Department of Chemistry, University of Calgary, Calgary, Alberta, Canada, October 18, 1996.
6. 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.
5. 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.
4. 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 "77^th Canadian Society for Chemistry Conference and Exhibition (CSC1994)", Winnipeg, Manitoba, Canada, May 29−June 2, 1994.
3. G. Schreckenbach, T. Ziegler "The Nuclear Magnetic Shielding as a Second Order Property. An Implementation Using Density Functional Theory", oral presentation at the "77^th Canadian Society for Chemistry Conference and Exhibition (CSC1994)", Winnipeg, Manitoba, Canada, May 29−June 2, 1994.
2. 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.
1. G. Schreckenbach, R. Kaschner, P. Ziesche "Thomas-Fermi Treatment of a 90^o Jellium Edge", poster presentation at the "21^th Annual International Symposium on the Electronic Structure of Solids", Gaussig, Germany, March 11−15, 1991.

F. Theses:

2. 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)
1. 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.

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.

H. Reports, Other Scientific and Related Publications:

9. G. Schreckenbach "Reflections on my 100^th paper", blog post, published on LinkedIn, 2017.

8. G. Schreckenbach "So you want to join my research group", blog post, published on LinkedIn, May 13, 2016.

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

6. 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).
5. 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).
3. 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).
2. 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).
1. 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.