Bess Vlaisavljevich

Publications

• Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes
• CASPT2 molecular geometries of Fe(ii) spin-crossover complexes
• Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes
• Multifunctional Amine Modifiers for Selective Dehydration of Methyl Lactate to Acrylates
• Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes
• Detection and Electronic Structure of Naked Actinide Complexes: Rhombic-Ring (AnN)(2) Molecules Stabilized by Delocalized pi-Bonding
• Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments
• Correction and Addition to Chelating Borohydrides for Lanthanides and Actinides: Structures, Mechanochemistry, and Case Studies with Phosphinodiboranates
• Actinide arene-metalates: 2. A neutral uranium bis(anthracenide) sandwich complex and elucidation of its electronic structure
• Isolation of uranium(iii) primary phosphido complexes
• Structural Characterization of the [CuOR]2+ Core
• Quantifying the Influence of Covalent Metal‐Ligand Bonding on Differing Reactivity of Trivalent Uranium and Lanthanide Complexes
• Quantifying the Influence of Covalent Metal‐Ligand Bonding on Differing Reactivity of Trivalent Uranium and Lanthanide Complexes
• Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes
• Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane
• Uranyl-Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications (vol 118, pg 24730, 2014)
• Hopping Transport and Rectifying Behavior in Long Donor-Acceptor Molecular Wires
• Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon, and Nitrogen
• Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions
• Transformation of the coordination complex [Co(C3S5)(2)](2-) from a molecular magnet to a potential qubit
• Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites
• Cation Templating and Electronic Structure Effects in Uranyl Cage Clusters Probed by the Isolation of Peroxide-Bridged Uranyl Dimers
• CO2 induced phase transitions in diamine-appended metal-organic frameworks
• Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
• Critical Factors Driving the High Volumetric Uptake of Methane in Cu-3(btc)(2)
• Probing the mechanism of CO2 capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy
• Turning a New Leaf on Metal-TMC Chemistry: Ni-II(TMC) Acetylides
• Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory
• Uranyl-Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications
• Infrared Spectra and Electronic Structure Calculations for the NUN(NN)(1-5) and NU(NN)(1-6) Complexes in Solid Argon
• Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes
• Synthesis and Characterization of the First 2D Neptunyl Structure Stabilized by Side-on CationCation Interactions
• Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study
• Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature
• Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks
• Electronic structure of SmO and SmO− via slow photoelectron velocity-map imaging spectroscopy and spin-orbit CASPT2 calculations
• Homoleptic uranium and lanthanide phosphinodiboranates
• Isolation of ligand-centered borocations in molybdenum complexes containing a triaminoborane-bridged diphosphorus ligand
• Metal–ligand covalency enables room temperature molecular qubit candidates
• Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
• Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal–Organic Frameworks for Highly Sensitive NO2 Sensors
• Modifying the luminescent properties of a Cu(i) diphosphine complex using ligand-centered reactions in single crystals
• Orbital energy mismatch engenders high-spin ground states in heterobimetallic complexes
• Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction
• Ligand Effects on Decarbonylation of Palladium-Acyl Complexes
• Sulfur-Containing Analogues of the Reactive [CuOH]2+ Core
• Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal–Organic Framework
• Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes via the Hubbard U-Corrected Density
• On the Spatial Design of Co-Fed Amines for Selective Dehydration of Methyl Lactate to Acrylates
• Actinide arene-metalates: ion pairing effects on the electronic structure of unsupported uranium–arenide sandwich complexes
• Combined Triple and Double Bonds to Uranium: The N U=N-H Uranimine Nitride Molecule Prepared in Solid Argon
• On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds
• U and P-4 Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation
• Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations
• Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes
• Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Palladium Atoms with Halomethanes
• Prediction of molecular properties including symmetry from quantum-based molecular structural formulas, VIF
• Molecular Geometry and Electronic Structure of Copper Corroles
• The Influence of Phosphorus Substituents on the Structures and Solution Speciation of Trivalent Uranium and Lanthanide Phosphinodiboranates
• Sulfurous zeosils for dehydra-decyclization of tetrahydrofuran to renewable butadiene
• What is the nature of the uranium(iii)–arene bond?
• Volatile lanthanide complexes with fluorinated heptadentate ligands
• Overdestabilization vs Overstabilization in the Theoretical Analysis of f-Orbital Covalency