List of works - Bess Vlaisavljevich

Actinide arene-metalates: ion pairing effects on the electronic structure of unsupported uranium-arenide sandwich complexes

scientific article published on 09 September 2021

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites

Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction

scientific article published on 27 October 2020

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal–Organic Framework

scientific article published on 30 March 2021

CASPT2 molecular geometries of Fe(<scp>ii</scp>) spin-crossover complexes

scientific article published in 2022

CO2 induced phase transitions in diamine-appended metal-organic frameworks

scientific article

Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers.

scientific article

Combined triple and double bonds to uranium: the N≡U=N-H uranimine nitride molecule prepared in solid argon

scientific article

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

scientific article

Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications”

article

Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂.

scientific article published on 11 August 2015

Detection and Electronic Structure of Naked Actinide Complexes: Rhombic-Ring (AnN)2 Molecules Stabilized by Delocalized π-Bonding

scientific article

Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO2 Sensors

scientific article published on 20 March 2020

Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

scientific article

Electronic structure of SmO and SmO- via slow photoelectron velocity-map imaging spectroscopy and spin-orbit CASPT2 calculations.

scientific article published in December 2017

Homoleptic uranium and lanthanide phosphinodiboranates

scientific article published on 01 May 2018

Hopping Transport and Rectifying Behavior in Long Donor–Acceptor Molecular Wires

Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes <i>via</i> the Hubbard <i>U</i>-Corrected Density

scientific article published on 15 April 2021

Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes

scholarly article by Han-Gook Cho et al published 12 October 2009 in Organometallics

Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Palladium Atoms with Halomethanes

Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen

scientific article

Infrared spectra and electronic structure calculations for the NUN(NN)1-5 and NU(NN)1-6 complexes in solid argon

scientific article

Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes

Isolation of ligand-centered borocations in molybdenum complexes containing a triaminoborane-bridged diphosphorus ligand

scientific article published on 01 March 2019

Metal-ligand covalency enables room temperature molecular qubit candidates

scientific article published on 31 May 2019

Modifying the luminescent properties of a Cu(i) diphosphine complex using ligand-centered reactions in single crystals

scientific article published on 10 July 2020

Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

scientific article published on 02 April 2020

Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions ⬇️

scientific article published on 7 July 2016

On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds

Orbital energy mismatch engenders high-spin ground states in heterobimetallic complexes

scientific article

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks

scientific article published on 24 April 2017

Prediction of molecular properties including symmetry from quantum-based molecular structural formulas, VIF.

scientific article

Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy

scientific article

Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments

scientific article published on 11 May 2016

Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation-Cation Interactions

scientific article published on 30 January 2013

Transformation of the coordination complex [Co(CS)] from a molecular magnet to a potential qubit

Turning a New Leaf on Metal-TMC Chemistry: Ni(II)(TMC) Acetylides.

scientific article published on 28 September 2015

U and P4 reaction products: a quantum chemical and matrix isolation spectroscopic investigation

scientific article

Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

scientific article published on 28 May 2015

Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations ⬇️

scientific article published on October 20, 2010

Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings.

scientific article

Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications

article

List of works by Bess Vlaisavljevich

Actinide arene-metalates: ion pairing effects on the electronic structure of unsupported uranium-arenide sandwich complexes

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites

Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal–Organic Framework

CASPT2 molecular geometries of Fe(<scp>ii</scp>) spin-crossover complexes

CO2 induced phase transitions in diamine-appended metal-organic frameworks

Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers.

Combined triple and double bonds to uranium: the N≡U=N-H uranimine nitride molecule prepared in solid argon

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications”

Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂.

Detection and Electronic Structure of Naked Actinide Complexes: Rhombic-Ring (AnN)2 Molecules Stabilized by Delocalized π-Bonding

Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO2 Sensors

Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

Electronic structure of SmO and SmO- via slow photoelectron velocity-map imaging spectroscopy and spin-orbit CASPT2 calculations.

Homoleptic uranium and lanthanide phosphinodiboranates

Hopping Transport and Rectifying Behavior in Long Donor–Acceptor Molecular Wires

Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes <i>via</i> the Hubbard <i>U</i>-Corrected Density

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

Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen

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

Isolation of ligand-centered borocations in molybdenum complexes containing a triaminoborane-bridged diphosphorus ligand

Metal-ligand covalency enables room temperature molecular qubit candidates

Modifying the luminescent properties of a Cu(i) diphosphine complex using ligand-centered reactions in single crystals

Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions ⬇️

On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds

Orbital energy mismatch engenders high-spin ground states in heterobimetallic complexes

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks

Prediction of molecular properties including symmetry from quantum-based molecular structural formulas, VIF.

Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy

Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments

Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation-Cation Interactions

Transformation of the coordination complex [Co(CS)] from a molecular magnet to a potential qubit

Turning a New Leaf on Metal-TMC Chemistry: Ni(II)(TMC) Acetylides.

U and P4 reaction products: a quantum chemical and matrix isolation spectroscopic investigation

Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations ⬇️

Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings.

Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications

Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study