Oakley Group

Publications

HIGHLIGHTS

Mapping Coordination Number and Coordination Geometry of Lanthanide Ions in Aqueous and Non-Aqueous Solution Phase

Mapping Coordination Number and Coordination Geometry of Lanthanide Ions in Aqueous and Non-Aqueous Solution Phase

Nicolaj Kofod, Villads R. M. Nielsen, Tobias M. Nielsen, Thomas Just Sørensen, Meagan S. Oakley*, Kirsten M. Ø. Jensen, Nicholas F. Chilton*

J. Am. Chem. Soc. 2026, 148, 11, 11758-11768

Full list of publications

  1. Tunable Raman Scattering of Fe(II) Coordination Networks with Magnetic Fields
    Guanping Li, Olaf Stefanczyk, Joseph M. Flitcroft, Jonathan M. Skelton, William Morrillo, Meagan S. Oakley, Lulu Xiong, Koji Nakabayashi, Dmitry Smirnov, Komalavalli Thirunavukkuarasu, Mykhaylo Ozerov, Shin-ichi Ohkoshi, Nicholas F. Chilton
  2. Actinide Tris (tetramethylcyclopentadienide) Complexes: Bonding and Electronic Structures Across the Isostructural [An(C5Me4H)3](An = Th, U, Np, Pu, Am) Series
    Conrad A P Goodwin*, Meagan S Oakley*, Enrique R Batista*, Stefanie Dehnen, William J Evans*, Andrew J Gaunt*, Tener F Jenkins, Stosh A Kozimor*, Niels Lichtenberger, Lauren M Stevens, Jing Su, Brian L Scott, Ping Yang*
    ChemRxiv 2026
  3. Synthesis and characterization of monomeric, dimeric and polymeric rare earth bis (trimethyl) silylphosphide complexes
    Hannah S Redmill, Jack Baldwin, Philip J Cobb, George FS Whitehead, Avantika Hasija, Adam Brookfield, Eric JL Mcinnes*, Meagan S Oakley*, David P Mills*
    Inorg Chem. 2026, 65, 22, 12541-12556
  4. Mapping Coordination Number and Coordination Geometry of Lanthanide Ions in Aqueous and Non-Aqueous Solution Phase
    Nicolaj Kofod*, Villads R. M. Nielsen, Tobias M. Nielsen, Thomas Just Sørensen, Meagan S. Oakley*, Kirsten M. Ø. Jensen*, Nicholas F. Chilton*
    J. Am. Chem. Soc. 2026, 148, 11, 11758-11768
  5. Magnetic Hysteresis at 31 K in a Four-Coordinate Dysprosium(III) Amide Complex
    Benjamin L. L. Réant, William J. A. Blackmore, Nicolaj Kofod, John A. Seed, Meagan S. Oakley*, Conrad A. P. Goodwin*
    J. Am. Chem. Soc. 2026, 148, 3, 2942–2953
  6. Trends in Methanol-solvated Actinide Ions and Actinide Expanded Porphyrin Complexes
    Meagan S. Oakley*, Georg Schreckenbach*
    Inorganic Chemistry, 2025, 64, 1, 242-254
  7. Synthesis and characterization of solvated lanthanide (II) bis (triisopropylsilyl) phosphide complexes
    Jack Baldwin, Adam Brookfield, George F. S. Whitehead, Louise S. Natrajan*, Eric J. L. McInnes*, Meagan S. Oakley*, David P. Mills*
    Inorganic Chemistry, 2024, 63, 43, 20295–20306
  8. Isolation and electronic structures of lanthanide (II) bis (trimethylsilyl) phosphide complexes
    Jack Baldwin, Adam Brookfield, George F. S. Whitehead, Louise S. Natrajan*, Eric J. L. McInnes*, Meagan S. Oakley*, David P. Mills*
    Inorganic Chemistry, 2024, 63, 39, 18120–18136
  9. A Relativistic Quantum Chemical Investigation of Actinide Covalency Measured by EPR Spectroscopy
    Letitia Birnoschi, Meagan S. Oakley, Eric J. L. McInnes, Nicholas F. Chilton*
    Journal of the Amercian Chemical Society, 2024, 146, 21, 14660-14671
  10. Carbene Complexes of Plutonium: Structure, Bonding, and Divergent Reactivity to Lanthanide Analogs
    Jesse Murillo, John A. Seed, Ashley J. Wooles, Meagan S. Oakley, Conrad A. P. Goodwin, Matthew Gregson, David Dan, Nicholas F. Chilton*, Andrew J. Gaunt*, Stosh A. Kozimor, Stephen T. Liddle*, Brian L. Scott
    Journal of the Amercian Chemical Society, 2024, 146, 6, 4098-4111
  11. First-Principles Study of Adsorption of Actinide Complexes on Borophene
    Payal Grover, Meagan S. Oakley, Georg Schreckenbach*
    Journal of Physical Chemistry C 2024, 128, 7, 3033–3042
  12. Metal–carbon bonding in early lanthanide substituted cyclopentadienyl complexes probed by pulsed EPR spectroscopy
    Lydia E. Nodaraki, Jingjing Liu, Ana-Maria Ariciu, Fabrizio Ortu, Meagan S. Oakley, Letitia Birnoschi, Gemma K. Gransbury, Philip J. Cobb, Jack Emerson-King, Nicholas F. Chilton*, David P. Mills*, Eric J. L. McInnes*, Floriana Tuna*
    Chemical Science, 2024, 15, 3003-3010
  13. Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion
    Meagan S. Oakley*, Madaline R. Oakes, Brian D. Wagner, and Jason K. Pearson*
    Theoretical Chemistry Accounts, 143, 4, 2024
  14. AtomAccess: A predictive tool for molecular design and its application to the targeted synthesis of dysprosium single-molecule magnets
    Gemma K. Gransbury, Sophie C. Corner, Jon G. C. Kragskow, Peter Evans, Hing Man Yeung, William J. A. Blackmore, George F. S. Whitehead, Iñigo J. Vitorica-Yrezabal, Meagan S. Oakley, Nicholas F. Chilton*, David P. Mills*
    Journal of American Chemical Society 2023, 145, 41, 22814–22825
  15. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
    Giovanni Li Manni*, Ignacio Fdez. Galván*, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh*
    Journal of Chemical Theory and Computation 2023, 19, 20, 6933–6991
  16. Alkali Tin Halides: Exploring the Local Structure of A2SnX6 (A = K, Rb; X = Cl, Br, I) Compounds Using Solid-State NMR and DFT Computations
    Brayden Glockzin, Meagan S. Oakley, Abhoy Karmakar, Arkadii Pominov, Aaron A. Mitchell, Xiaochuan Ma, Mariusz Klobukowski, Vladimir K. Michaelis*
    Journal of Physical Chemistry C 2023, 127, 15, 7284–7298
  17. Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes
    Debmalya Ray, Meagan S. Oakley, Arup Sarkar, Xiaojing Bai, Laura Gagliardi*
    Inorganic Chemistry 2023, 62, 4, 1649–1658
  18. The effects of ring strain on cyclic tetraaryl [5] cumulenes
    Bozheng Sun, Meagan S. Oakley, Kota Yoshida, Yanwen Yang, Matteo Tommasini, Chiara Zanchi, Andrea Lucotti, Michael J. Ferguson, Frank Hampel, Mariusz Klobukowski Rik R. Tykwinski*
    Chemistry - A European Journal, 2022, 28, 38, e202200616
  19. Toward Sustained Cultural Change through Chemistry Graduate Student Diversity, Equity, and Inclusion Communities
    Jacky M. Deng*, Leah E. McMunn, Meagan S. Oakley, Hoang T. Dang, and Rebeca S. Rodriguez
    Journal of Chemical Education 2022, 99, 1, 373–382
  20. Multiconfiguration pair-density functional theory for transition metal silicide bond dissociation energies, bond lengths, and state orderings
    Meagan S. Oakley, Laura Gagliardi*, Donald G. Truhlar*
    Molecules 2021, 26 (10), 2881/1-15.
  21. Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states
    Thais R. Scott, Meagan S. Oakley, Matthew R. Hermes, Andrew M. Sand, Roland Lindh, Donald G. Truhlar*, Laura Gagliardi*
    The Journal of Chemical Physics 2021, 154, 074108/1-9
  22. Starting grassroots initiatives to foster equity, diversity, and inclusivity in the Chemistry Department at the University of Alberta
    Sorina Chiorean, Meagan S. Oakley*, Jocelyn Sinclair
    Canadian Journal of Chemistry 2021, 99, 8, 679
  23. The future of scientific leadership is interdisciplinary: The 2019 CAS Future Leaders share their vision
    Jovana V. Milic*, Andreas Ehnbom*, Mahlet Garedew*, Paulette Vincent-Ruz, Tracy H. Schloemer, Gregory K. Hodgson, Meagan S. Oakley, Koichi Sasaki, Subhash Chander, Marc-André Légaré, Cassandra E. Callmann, Aisha N. Bismillah, Dannie J.G.P. van Osch, Vanessa Sanchez, Nathan R.B. Boase, Dickson Mambwe, Connor W. Coley, Yuanxin Deng, Kerry N. Betz, Jesús Sanjosé-Orduna, Sean Natoli, Liang Zhang, Olga Bakulina, Ehsan Fereyduni, Jazmín Ciciolil Hilario-Martínez, Lucas Busta, Arianne Hunter, Yoonsu Park, Farnaz Haidar Zadeh
    iScience 2020, 23, 101442/1-12
  24. Analytic gradients for state-averaged multiconfiguration pair-density functional theory
    Thais R. Scott, Matthew R. Hermes, Andrew M. Sand, Meagan S. Oakley, Donald G. Truhlar*, Laura Gagliardi*
    The Journal of Chemical Physics 2020, 153, 014106/1-12
  25. Mechanochemical synthesis of 0D and 3D cesium lead mixed halide perovskites
    Abhoy Karmakar, Mya S. Dodd, Xiaoyue Zhang, Meagan S. Oakley, Mariusz Klobukowski, Vladimir K. Michaelis*
    Chemical Communications 2019, 55, 5079-5082
  26. ΔDFT/MIX: A reliable and efficient method for calculating core electron binding energies of large molecules
    Meagan S. Oakley*, Mariusz Klobukowski
    Journal of Electron Spectroscopy and Related Phenomena 2018, 227, 44-50
  27. Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2
    Meagan S. Oakley*, Jie J. Bao, Mariusz Klobukowski, Donald G. Truhlar, Laura Gagliardi
    Journal of Physical Chemistry A 2018, 122, 26, 5742–5749
  28. Engaging dual donor sites within an N-heterocyclic olefin phosphine ligand
    Melanie W. Lui, Olena Shynkaruk, Meagan S. Oakley, Regina Sinelnikov, Robert McDonald, Michael J. Ferguson, Al Meldrum, Mariusz Klobukowski, Eric Rivard*
    Dalton Transactions 2017, 46, 5946-5954
  29. Computing UV–vis spectra of 1-bromo-1-propene: a comparison of model core potential and all-electron basis sets
    Meagan S. Oakley*, Mariusz Klobukowski
    Canadian Journal of Chemistry 2017, 95, 5, 627