81. S. Roy Chowdhury, N. Rehberg, and B. Vlaisavljevich "Computational Investigation of the Chemical Bond Between An(III) Ions and Soft Donor Ligands” ChemRxiv. 2024. (link)

80. A. C. Boggiano, C. Studvick, S. Roy Chowdhury, J. Niklas, H. Tateyama, H. Wu, J. Leisen, F. Kleemiss, B. Vlaisavljevich, I. Popov, and H. S. La Pierre "Praseodymium in the Formal +5 Oxidation State” ChemRxiv. 2024. (link)

79. J. C. Zgrabik, D. J. Lussier, R. Bhowmick, N. Nguyen, P. A. Zacher III, T. Elkin, A. J. Gaunt, G. S. Goff, H. E. Mason, J. Murillo, B. L. Scott, B. Vlaisavljevich, and S. R. Daly “Structural and Theoretical Assessment of Covalency in a Pu(III) Borohydride Complex", J. Am. Chem. Soc., 2024. ASAP. (data) (link)

78. A. C. Boggiano, S. Roy Chowdhury, M. D. Roy, M. G. Bernbeck, S. M. Greer, B. Vlaisavljevich, and H. S. La Pierre "A Four-Coordinate Pr⁴⁺ Imidophosphorane Complex” Angew. Chem. Int. Ed. 2024, e202409789. (data) (link)

77. K. D. Spielvogel, E. Campbell, S. Roy Chowdhury, F. Benner, S. Demir, G. P. Hatzis, H. R. Petras, D. Sembukuttiarachchige, J. J. Shepherd, C. M. Thomas, B. Vlaisavljevich, and S. R. Daly "Modulation of Fe-Fe Distance and Spin in Diiron Complexes Using Tetradentate Ligands with Different Flanking Donors” Chem. Commun. 2024, 60, 8399-8402.  (data)  (ioChem-BD) (link) 

76. N. Bajaj, A. A. Kitos, N. Mavragani, N. R. Loutsch, B. Vlaisavljevich, and M. Murugesu "Formation of a Decanuclear Organometallic Dysprosium Complex via a Radical–Radical Cross–Coupling Reaction" Angew. Chem. Int. Ed. 2024, e202411635. (ioChem-BD) (link) 

75. I. Pierce, J. Barroso, J. Ko, B. Vlaisavjevich, and J. Kalow “Degradable Melamine-Based Adhesives Using Dynamic Silyl Ether Bonds” ACS Appl. Polym. Mater. 2024, 6, 8697-8705. (data) (link) 

74. J. Niklas, K. Otte, C. Studvick, S. Roy Chowdhury, B. Vlaisavjevich, J. Basca, I. Popov, and H. La Pierre “A Tetrahedral Neptunium(V) Complex” Nat. Chem. 2024. 16, 1490-1495. (Preprint) (data) (link) 

73. K. Shumilov, A. Jenkins, H. La Pierre, B. Vlaisavljevich, and X. Li "Over-destabilization vs. Over-stabilization in Theoretical Analysis of f-Orbital Covalency" J. Am. Chem. Soc. 2024, 146, 17, 12030-12039 (link) 

72. J. C. Zgrabik, B. Bhuniya, T. B. Phillips, J. Barroso, B. Vlaisavljevich, and S. R. Daly “Volatile lanthanide complexes with fluorinated heptadentate ligands” Dalton Trans. 2024, 53, 2998-3009. (ioChem-BD) (link) 

71. R. C. Andeme Ela, J. Barroso, G. Kumar, K. Gawande, M. Shetty, X. Li, W. Fan, B. Vlaisavljevich, and P. Dauenhauer “Sulfurous Zeosils for Dehydra-Decyclization of Tetrahydrofuran to Renewable Butadiene” Green Chem. 2024, 26, 1430-1442. (Preprint) (data) (link)

70. S. Roy Chowdhury, C. A. P. Goodwin, and B. Vlaisavljevich “What is the Nature of the Uranium(III)-Arene Bond?” Chem. Sci. 2024, 15,1810-1819. (Preprint) (data) (ioChem-BD) (link)

69. J. C. Zgrabik, R. Bhowmick, F. D. Eckstrom, A. R. Harrison, T. V. Fetrow, A. V. Blake, B. Vlaisavljevich, and S. R. Daly “The Influence of Phosphorus Substituents on the Structures and Solution Speciation of Trivalent Uranium and Lanthanide Phosphinodiboranates” Inorg. Chem. 2024, 63, 21, 9451–9463. (data) (ioChem-BD) (link)

68. R. Di Felice, M. L. Mayes, R. M. Richard, D. B. Williams-Young, G. K.-L. Chan, W. A. de Jong, N. Govind, M. Head-Gordon, M. R. Hermes, K. Kowalski, X. Li, H. Lischka, K. T. Mueller, E. Mutlu, A. M. N. Niklasson, M. R. Pederson, B. Peng, R. Shepard, E. F. Valeev, M. van Schilfgaarde, B. Vlaisavljevich, T. L. Windus, S. S. Xantheas, X. Zhang, and P. M. Zimmerman. “A Perspective on Sustainable Computational Software Development and Integration” J. Chem. Theory Comput. 2023, 19, 20, 7056-7076. (link)

67. R. Bhowmick, S. Roy Chowdhury, and B. Vlaisavljevich “Molecular Geometry and Electronic Structure of Copper Corroles” Inorg. Chem. 2023, 62, 34, 13877-13901. (Preprint) (data) (link)

66. S. Roy Chowdhury, N. Nguyen, and B. Vlaisavljevich “Importance of Dispersion in the Molecular Geometries of Mn(III) Spin Crossover Complexes” J. Phys. Chem. A 2023, 127, 14, 3072-3081. (Preprint) (link). Published as part of a virtual special issue Early-Career and Emerging Researchers in Physical Chemistry Volume 2.

65. Y. Pang, C. S. Lee, B. Vlaisavljevich, C. P. Nicholas, P. J. Dauenhauer “Multifunctional Amine Modifiers for Selective Dehydration of Methyl Lactate to Acrylates” JACS Au. 2023, 3, 2, 368-377. (Preprint) (link).

64. L. Steiner, A. J. Achazi, B. Vlaisavljevich, P. Miro, B. Paulus, and A.-M. Kelterer “Samarium Diiodide Acting on Acetone: Modeling Single Electron Transfer Energetics in Solution” Molecules 2022, 27, 8673. (link).

63. T. V. Fetrow, J. Zgrabik, R. R. Bhowmick, F. D. Eckstrom, G. Crull, B. Vlaisavljevich, and S. R. Daly “Quantifying the Influence of Covalent Metal-Ligand Bonding on Differing Reactivity of Trivalent Uranium and Lanthanide Complexes” Angew. Chem. Int. Ed. 2022, 61 (45), e202211145. (data) (link).

62. D. Perales, R. R. Bhowmick, M. Zeller, P. Miró, B. Vlaisavljevich, and S. C. Bart “Isolation of Uranium(III) Primary Phosphido Complexes” Chem. Commun. 2022, 58, 9630-9633. (data) (link).

61. J. Murillo, R. Bhowmick, K. L. M. Harriman, A. Gomez-Torres, J. Wright, P. Miró, A. Metta-Magaña, M. Murugesu, B. Vlaisavljevich, and S. Fortier “Actinide Arene-Metalates: 2. A Neutral Uranium Bis(Anthracenide) Complex and Elucidation of its Electronic Structure” Chem. Commun. 2022, 58, 9112-9115. (Preprint) (data) (link).

60. F. M. Haque, J. S. A. Ishibashi, C. A. L. Lidston, H. Shao, F. Bates, A. B. Chang, G. W. Coates, C. J. Cramer, P. J. Dauenhauer, W. R. Dichtel, C. J. Ellison, E. A. Gormong, L. S. Hamachi, T. R. Hoye, M. Jin, J. A. Kalow, H. J. Kim, G. Kumar, C. J. LaSalle, S. Liffland, B. M. Lipinski, Y. Pang, R. Parveen, X. Peng, Y. Popwski, E. A. Prebihalo, Y. Reddi, T. Reineke, L. Seifert, D. T. Sheppard, J. L. Swartz, W. B. Tolman, B. Vlaisavljevich, J. Wissinger, S. Xu, and M. A. Hillmyer “Research Advances in the Macromolecules of Tomorrow Through Synergistic Research in the NSF Center for Sustainable Polymers” Chem. Rev. 2022, 122 (6), 6322-6373. (link).

59. B. A. Finney, S. Roy Chowdhury, C. Kirkvold, and B. Vlaisavljevich “CASPT2 Geometry Optimizations of Fe(II) Spin-Crossover Complexes” Phys. Chem. Chem. Phys. 2022, 24, 1390-1398. (Preprint) (data) (link).

58. T. Shiozaki and B. Vlaisavljevich “Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes” Inorg. Chem 2021, 60, 24, 19219-1922. (Preprint) (link).

57. J. Murillo, R. Bhowmick, K. L. M. Harriman, A. Gomez-Torres, J. Wright, R. Meulenberg, P. Miró, A. Metta-Magaña, M. Murugesu, B. Vlaisavljevich, and S. Fortier “Actinide Arene-Metalates: Ion Pairing Effects on the Electronic Structure of Unsupported Uranium-Arenide Sandwich Complexes” Chem. Sci. 2021, 12, 13360-13372. (Preprint) (data) (link)

56. M. O. Gaylor, P. Miró, B. Vlaisavljevich, A. A. Suduweli Kondage, L. M. Barge, A. Omaran, P. Videau, V. A. Swenson, L. J. Leinen, N. W. Fitch, K. L. Cole, C. Stone, S. M. Drummond, K. Rageth, L. R. Dewitt, S. González Henao, and V. Karanauskus “Plausible Emergence and Self Assembly of a Primitive Phospholipid from Reduced Phosphorus on the Primordial Earth” Orig. Life Evol. Biosph. 2021, 51, 185-213. (link).

55. Y. Pang, M. A. Ardagh, M. Shetty, A. Chatzidmitriou, G. Kumar, B. Vlaisavljevich, and P. Dauenhauer “On the Spatial Design of Co-Fed Amines for Selective Dehydration of Methyl Lactate to Acrylates” ACS Catal. 2021, 11, 9, 5718-5735. (Preprint) (link).

54. L. A. Mariano, B. Vlaisavljevich, and R. Poloni “Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes via the Hubbard U-corrected Density” J. Chem. Theory Comput. 2021, 17, 5, 2807-2816. (Preprint) (link).

53. K. A. Colwell, M. N. Jackson, R. M. Torres-Gavosto, S. Jawahery, B. Vlaisavljevich, J. M. Falkowski, B. Smit, S. C. Weston, and J. R. Long “Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal–Organic Framework” J. Am. Chem. Soc. 2021, 143, 13, 5044–5052. (link).

52. W. Wu, J. Tehranchi De Hont, R. Parveen, B. Vlaisavljevich, and W. B. Tolman “Sulfur-Containing Analogs of the Reactive [CuOH]²⁺ Core” Inorg. Chem. 2021, 60, 7, 5217-5223. (data) (link).

51. V. M. Krishnan, D. Y. Shopov, C. J. Bouchey, W. D. Bailey, R. Parveen, B. Vlaisavljevich, and W. B. Tolman “Structural Characterization of the [CuOR]²⁺ Core” J. Am. Chem. Soc. 2021, 143, 9, 3295-3299. (data) (link).

50. 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, 16 (11), 6755-6762. (link).

49. 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, 39 (22), 3992-3998. (data) (link) .

48. S. C. Coste, T. J. Pearson, A. B. Altman, R. A. Klein, B. A. Finney, 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, 11, 9971-9977. (data) (link) .

47. 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).

46. 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).

45. 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. (Preprint) (link)

44. 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).

43. 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. (data) (link) (Errata) Forum Article.

42. 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)

41. 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)

40. 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.

39. 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)

38. 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)

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

36. 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)

35. 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)

34. 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)

33. 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)

32. 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)

31. 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)

30. 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)

29. 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)

28. 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)

27. 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)

26. 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)

25. 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)

24. 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)

23. 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)

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

21. 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)₂” J. Am. Chem. Soc. 2015, 137 (33), 10816–10825. (link)

20. 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)

19. 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) (Errata)

18. 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)

17. 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 2015, 119 (19), 10427–10438. (link)

16. 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. 2015, 54 (9), 4445–4455. (link)

15. 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)

14. 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)

13. 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)

12. 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)

11. 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)

10. 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)

9. 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)

8. 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)

7. 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)

6. 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)

5. 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)

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