Publications

Highlights

Full List of publications

Trends in Methanol-solvated Actinide Ions and Actinide Expanded Porphyrin Complexes
Meagan S. Oakley*, Georg Schreckenbach
Inorganic Chemistry, 2024, accepted

Synthesis and characterization of solvated lanthanide (II) bis (triisopropylsilyl) phosphide complexes
Jack Baldwin, Adam Brookfield, George Whitehead, Louise Natrajan, Eric McInnes, Meagan S. Oakley*, David Mills
Inorganic Chemistry, 2024, 63, 43, 20295–20306

Isolation and electronic structures of lanthanide (II) bis (trimethylsilyl) phosphide complexes
Jack Baldwin, Adam Brookfield, George FS Whitehead, Louise S Natrajan, Eric JL McInnes, Meagan S. Oakley*, David P Mills
Inorganic Chemistry, 2024, 63, 39, 18120–18136

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

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, and Brian L. Scott
Journal of the Amercian Chemical Society, 2024, 146, 6, 4098-4111

First-Principles Study of Adsorption of Actinide Complexes on Borophene
Payal Grover, Meagan S. Oakley, and Georg Schreckenbach
Journal of Physical Chemistry C 2024, 128, 7, 3033–3042

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 and Floriana Tuna
Chemical Science, 2024, 15, 3003-3010

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

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, and David P. Mills
Journal of American Chemical Society 2023, 145, 41, 22814–22825

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, and Roland Lindh
Journal of Chemical Theory and Computation 2023, 19, 20, 6933–6991

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, and Vladimir K. Michaelis
Journal of Physical Chemistry C 2023, 127, 15, 7284–7298

Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes
Debmalya Ray, Meagan S. Oakley, Arup Sarkar, Xiaojing Bai, and Laura Gagliardi
Inorganic Chemistry 2023, 62, 4, 1649–1658

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 and Rik R. Tykwinski
Chemistry - A European Journal, 2022, 28, 38, e202200616

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

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.

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

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

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 and Farnaz Haidar Zadeh
iScience 2020, 23, 101442/1-12

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

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

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

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

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

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