1. L. Mariano, B. Vlaisavljevich, and R. Poloni “Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density Functional Theory and the Linear-Response Hubbard-U Correction” J. Chem. Theory Comput. 2020, Accepted.

  2. T. Wiessner, S. A. Fosu, R. Parveen, N. Rath, B. Vlaisavljevich, and W. B. Tolman “Ligand Effects on Decarbonylation of Palladium-Acyl Complexes” Organometallics 2020, Accepted.

  3. S. C. Coste, T. J. Pearson, A. B. Altman, R. A. Klein, B. A. Finney, D. L. Brewe, M. Y. Hu, E. E. Alp, B. Vlaisavljevich, and D. E. Freedman “Orbital Energy Mismatch Engenders High-Spin Ground States in Heterobimetallic Complexes” Chem. Sci. 2020, Accepted. (link).

  4. K. Lee, P.-N. Lai, R. Parveen, C. M. Donahue, M. M. Wymore, B. A. Massman, B. Vlaisavljevich, T. S. Teets, and S. R. Daly “Modifying the Luminescent Properties of a Cu(I) Diphosphine Complex Using Ligand-Centered Reactions in Single Crystals” Chem. Commun. 2020, 56, 9110-9113. (link).

  5. K. Lee, J. D. Culpepper, R. Parveen, D. Swenson, B. Vlaisavljevich, and S. R. Daly “Modifying Phosphorus(III) Substituents to Activate Remote Ligand-Centered Reactivity in Triaminoborane Ligands” Organometallics. 2020, 39 (13), 2426-2533. (link).

  6. A. Gamonal, C. Sun, A. L. Mariano, E. Fernandez-Bartolomé, E. Guerrero-SanVicente, B. Vlaisavljevich, J. Castells-Gil, C. Marti-Gastaldo, R. Poloni, R. Wannemacher, J. Cabanillas-Gonzalez, J. Sanchez Costa “Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO2 Sensors” J. Phys. Chem. Lett. 2020, 11, 3362-3368. (link).

  7. J. W. Park, R. Al-Saadon, M. K. MacLeod, T. Shiozaki, and B. Vlaisavljevich “Multireference Electron Correlation Methods: Journeys Along Potential Energy Surfaces” Chem. Rev. 2020, 120 (13), 5878-5909. (link).

  8. T. V. Fetrow, R. Bhowmick, A. J. Achazi, A. V. Blake, F. D. Eckstrom, B. Vlaisavljevich, and S. R. Daly “Chelating Borohydrides for Lanthanides and Actinides: Structures, Mechanochemistry, and Case Studies with Phosphinodiboranates” Inorg. Chem. 2020, 59, 48-61. (link). Forum Article.


  1. M. S. Fataftah, M. Krzyaniak, B. Vlaisavljevich, M. R. Wasielewski, J. M. Zadrozny, and D. E. Freedman “Metal–Ligand Covalency Enables Room Temperature Molecular Qubit Candidates” Chem. Sci. 2019, 10, 6707–6714. (link)

  2. A. Janda, L.-C. Lin, B. Vlaisavljevich, J. Van der Mynsbrugge, and A. T. Bell. “Response to Impact of Zeolite Structure on Entropic-Enthalpic Contributions to Alkane Monomolecular Cracking: An IR Operando Study” Chem. Eur. J. 2019, 25, 1–3. (link)

  3. K. Lee, C. Kim, J. L. Buckley, B. Vlaisavljevich, and S.R. Daly “Isolation of Ligand-Centered Borocations in Molybdenum Complexes Containing a Triaminoborane-Bridged Diphosphorus Ligand” Dalton Trans. 2019, 48, 3777–3785. (link). Invited submission for themed web collection: Inorganic Chemistry of the p-Block Elements.


  1. K. Lee, C. Kirkvold, B. Vlaisavljevich, and S. R. Daly. “Ligand-Centered Borenium Reactivity in Triaminoborane-Bridge Diphosphine Complexes” Inorg. Chem. 2018, 57 (21), 13188–13200. (link)

  2. A. Wooles, D. P. Mills, F. Tuna, E. J. L. McInnes, G. T. W. Law, A. J. Fuller, F. Kremer, M. Ridgway, W. Lewis, L. Gagliardi, B. Vlaisavljevich, and S. T. Liddle. “Uranium(III)-Carbon Multiple Bonding Supported by Arene δ-Bonding in Mixed-Valence Hexauranium Nanometre-Scale Rings” Nature Commun. 2018, 9, 2097. (link)

  3. A. Blake, T. Fetrow, Z. Theiler, B. Vlaisavljevich, and S. Daly. “Homoleptic Uranium and Lanthanide Phosphinodiboronates” Chem. Commun. 2018, 54, 5602–5606. (link)

  4. M. Asgari, S. Jawahery, E. Bloch, M. Hudson, R. Flacau, B. Vlaisavljevich, J. Long, C. Brown, and W. Queen. “An Experimental and Computational Study of CO2 Adsorption in the Sodalite-Type M-BTT (M = Cr, Mn, Fe, Cu) Metal–Organic Frameworks Featuring Open Metal Sites” Chem. Sci. 2018, 9, 4579–4588. (link)


  1. M. Weichman, B. Vlaisavljevich, J. DeVine, N. Shuman, S. Ard, T. Shiozaki, D. Neumark, and A. Viggiano. “Electronic Structure of SmO and SmO via Slow Photoelectron Velocity–Map Imaging Spectroscopy and Spin–Orbit CASPT2 Calculations” J. Chem. Phys. 2017, 147, 234311. (link)

  2. S. Fortier, J. R. Aguilar-Calderón, B. Vlaisavljevich, A. J. Metta-Magaña, A. G. Goos, and C. E. Botez. “An N-Tethered Uranium(III) Arene Complex and the Synthesis of an Unsupported U–Fe Bond” Organomet. 2017, 36 (23), 4591–4599. (link)

  3. S. Coste, B. Vlaisavljevich, and D. E. Freedman. “Magnetic Anisotropy from Main Group Elements: Halide versus Group 14 Elements” Inorg. Chem. 2017, 56 (14), 8195–8202. (link)

  4. S. Anderson, A. Gładysiak, P. G. Boyd, C. P. Ireland, P. Miéville, D. Tiana, B. Vlaisavljevich, P. Schouwink, W. Van Beek, K. J. Gagnon, B. Smit, and K. C. Stylianou. “Formation Pathways of Metal–Organic Frameworks Proceeding Through Partial Dissolution of the Metastable Phase” Cryst. Eng. Comm. 2017, 19, 3407–3413. (link)

  5. B. Vlaisavljevich, J. Huck, K. Lee, D. Alfe, J. Neaton, A. Michaelides, and B. Smit. “Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks” J. Phys. Chem. C 2017, 121 (21), 4139–4151. (link)

  6. A. Janda, B. Vlaisavljevich, B. Smit, L.-C. Lin, and A. T. Bell. “Effects of Pore and Cage Topology on Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature” J. Phys. Chem C 2017, 121 (3), 1618–1638. (link)

  7. S. Jawahery, C. M. Simon, E. Braun, M. Witman, D. Tiana, B. Vlaisavljevich, and B. Smit. “Adsorbate-Induced Lattice Deformation in IRMOF-74 Series” Nature Commun. 2017, 8, 13945. (link)

Before 2017

  1. B. Vlaisavljevich and T. Shiozaki. “Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions” J. Chem. Theory Comput. 2016, 12 (8), 3781–3787. (link)

  2. M. S. Fataftah, S. C. Coste, B. Vlaisavljevich, J. M. Zadronzny, and D. E. Freedman. “Transformation of the Coordination Complex [Co(C3S5)2]2- from a Molecular Magnet to a Potential Qubit” Chem. Sci. 2016, 7, 6160–6166. (link)

  3. R. Mercado, B. Vlaisavljevich, L.-C. Lin, K. Lee, Y. Lee, J. A. Mason, D. Xiao, M. Gonzalez, M. Kapelewski, J. Neaton, and B. Smit. “Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks” J. Chem. Phys. C 2016, 120 (23), 12590–12604. (link)

  4. P. Miró, B. Vlaisavljevich, A. Gil, P. C. Burns, M. Nyman, and C. Bo. “Self-assembly of Uranyl-peroxide Nanocapsules in Basic Peroxidic Environments” Chem. Eur. J. 2016, 22 (25), 8571–8478. (link)

  5. A. Janda, B. Vlaisavljevich, L.-C. Lin, B. Smit, and A. T. Bell. “Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehyrogenation of n-Butane.” J. Am. Chem. Soc. 2016, 138 (14), 4739–4756. (link)

  6. B. Vlaisavljevich, L. Andrews, X. Wang, Y. Gong, G. P. Kushto, and B. E. Bursten. “Detection and Electronic Structure of Naked Actinide Complexes: Rhombic-Ring (AnN)2 Molecules Stabilized by Delocalized π-Bonding” J. Am. Chem. Soc. 2016, 138 (3), 893–905. (link)

  7. S. Tyler, S. Natoli, B. Vlaisavljevich, P. Fanwick, and T. Ren. “Turning a New Leaf on Metal-TMC Chemistry: NiII(TMC)Acetylides” Inorg. Chem. 2015, 54 (20), 10058–10064. (link)

  8. Z. Hulvey, B. Vlaisavljevich, J. A. Mason, E. Tsvision, T. P. Dougherty, E. D. Bloch, M. Head-Gordon, B. Smit, J. R. Long, and C. M. Brown. “Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2J. Am. Chem. Soc. 2015, 137 (33), 10816–10825. (link)

  9. W. S. Drisdell, R. Poloni, T. M. McDonald, T. A. Pascal, L. F. Wan, C. D. Pemmaraju, B. Vlaisavljevich, S. O. Odoh, J. B. Neaton, J. R. Long, D. Prendergast, and J. B. Kortright. “Probing the Mechanism of CO2 Capture in Diamine-Appended Metal–Organic Frameworks Using Measured and Simulated X-ray Spectroscopy” Phys. Chem. Chem. Phys. 2015, 17, 21448–21457. (link)

  10. B. Vlaisavljevich, S. O. Odoh, A. L. Dzubak, S. K. Schnell, N. Planas, K. Lee, J. Neaton, B. Smit and L. Gagliardi. “CO2 Induced Phase Transitions in Diamine-Appended Metal–Organic Frameworks” Chem. Sci. 2015, 6, 5177–5185. (link)

  11. J. S. Lee, B. Vlaisavljevich, D. K. Britt, J. A. Reimer, B. Smit, J. B. Neaton, J. R. Long, M. Haranczyk, and W. L. Queen. “Understanding Small Molecule Interactions in Metal–Organic Frameworks: Coupling Experiment with Theory” Adv. Mater. 2015, 27 (38), 5785–5796. (link)

  12. A. Janda, B. Vlaisavljevich, L.-C. Lin, S. M. Sharada, B. Smit, M. Head-Gordon, and A. T. Bell. “Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites” J. Phys. Chem. C 2014, 119 (19), 10427–10438. (link)

  13. J. Qui, B. Vlaisavljevich, L. Jouffret, K. Nguyen, J. E. S. Szymanowski, L. Gagliardi, and P. C. Burns. “Cation Templating and Electronic Structure Effects in Uranyl Cage Clusters Probed by the Isolation of Peroxide-Bridged Uranyl Dimers” Inorg. Chem. 2014, 54 (9), 4445–4455. (link)

  14. T. M. McDonald, J. A. Mason, X. Kong, E.D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. S. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. A. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long. “A Cooperative Insertion Mechanism for Efficient CO2 Capture in Diamine-Appended Metal–Organic Frameworks” Nature 2015, 519, 303–308. (link)

  15. L. Luo, L. Balhorn, B. Vlaisavljevich, D. Ma, J. Choi, L. Gagliardi, and C. D. Frisbie. “Hopping Transport and Diode Behavior in Long Donor-Acceptor Molecular Wires” J. Phys. Chem. C 2014, 118 (46), 26485–26497. (link)

  16. P. Miró, B. Vlaisavljevich, A. L. Dzubak, S. Hu, C. J. Cramer, R. Spezia, and L. Gagliardi. “Uranyl-Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications” J. Phys. Chem. C 2014, 118 (42), 24730–24740. (link) (Errata)

  17. L. Andrews, X. Wang, Y. Gong, G. Kushto, B. Vlaisavljevich, and L. Gagliardi. “Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon, and Nitrogen” J. Phys. Chem. A 2014, 118, 4289–5303. (link)

  18. L. Andrews, X. Wang, Y. Gong, B. Vlaisavljevich, and L. Gagliardi. “Infrared Spectra and Electronic Structure Calculations for the NUN(NN)1-5 and NU(NN)1-6 Complexes in Solid Argon” Inorg. Chem. 2013, 52, 9989–9993. (link)

  19. B. Vlaisavljevich, P. L. Diaconescu, W. L. Lukens, Jr., L. Gagliardi, C. C. Cummins. “Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes” Organomet. 2013, 32 (5), 1341–1352. (link)

  20. B. Vlaisavljevich, P. Miró, D. Ma, G. S. Sigmon, P. C. Burns, C. J. Cramer, and L. Gagliardi. “Synthesis and Characterization of the First 2D Neptunyl Structure Stabilized by Side-on Cation–Cation Interactions” Chem. Eur. J. 2013, 19, 2937–2941. (link)

  21. B. Vlaisavljevich, P. Miró, D. Koballa, T. Todorova, C. J. Cramer, L. Gagliardi, S. Daly, and G. Girolami. “Volatilities of Actinide and Lanthanide N,N–Dimethylaminodiboranate CVD Precursors: A DFT Study” J. Phys. Chem. C 2012, 116 (44), 23194–23200. (link) (Errata)

  22. B. Vlaisavljevich, P. Miró, I. Infante, S. Liddle, C. J. Cramer, and L. Gagliardi. “On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds” Chem. Eur. J. 2011, 17, 8424–8433. (link)

  23. X. Wang, L. Andrews, B. Vlaisavljevich, and L. Gagliardi. “Combined Triple and Double Bonds to Uranium: The NUNH Uranimine Nitride Molecule Prepared in Solid Argon” Inorg. Chem. 2010, 50, 3826–3831. (link)

  24. B. Vlaisavljevich, L. Gagliardi, and P. C. Burns. “Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations” J. Am. Chem. Soc. 2010, 132 (41), 14503–14508. (link)

  25. B. Vlaisavljevich, L. Gagliardi, X. Wang, B. Liang, L. Andrews, and I. Infante. “U and P4 Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation” Inorg. Chem. 2010, 49, 9230–9235. (link)

  26. H.-G. Cho, L. Andrews, B. Vlaisavljevich, and L. Gagliardi. “Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes” Organomet. 2009, 28 (24), 6871–6879. (link)

  27. H.-G. Cho, L. Andrews, B. Vlaisavljevich, and L. Gagliardi. “Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes” Organomet. 2009, 28 (19), 4623–5632. (link)

  28. J. Alia, B. Vlaisavljevich, M. Abbot, H. Warneke, and T. Mastin. “Prediction of Molecular Properties Including Symmetry from Quantum-Based Molecular Structural Formulas” J. Phys. Chem. A 2008, 112, 9784–9795. (link)