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Detection and Electronic Structure of Naked Actinide Complexes: Rhombic-Ring (AnN)2 Molecules Stabilized by Delocalized π-Bonding.Combined triple and double bonds to uranium: the N≡U=N-H uranimine nitride molecule prepared in solid argon.Infrared spectra and electronic structure calculations for the NUN(NN)1-5 and NU(NN)1-6 complexes in solid argon.Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen.U and P4 reaction products: a quantum chemical and matrix isolation spectroscopic investigation.CO2 induced phase transitions in diamine-appended metal-organic frameworks.Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic FrameworksEffects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane.Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂.Cooperative insertion of CO2 in diamine-appended metal-organic frameworks.Turning a New Leaf on Metal-TMC Chemistry: Ni(II)(TMC) Acetylides.Prediction of molecular properties including symmetry from quantum-based molecular structural formulas, VIF.Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments.Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy.Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory.Electronic structure of SmO and SmO- via slow photoelectron velocity-map imaging spectroscopy and spin-orbit CASPT2 calculations.Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions.Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers.Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings.Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications”Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First ApplicationsSynthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation-Cation InteractionsVolatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT StudyOn the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic CompoundsEffects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High TemperatureAdsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in ZeolitesTransformation of the coordination complex [Co(CS)] from a molecular magnet to a potential qubitHopping Transport and Rectifying Behavior in Long Donor–Acceptor Molecular WiresInvestigations of the Electronic Structure of Arene-Bridged Diuranium ComplexesUnderstanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical CalculationsInfrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with HalomethanesInfrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Palladium Atoms with HalomethanesHomoleptic uranium and lanthanide phosphinodiboranatesMultireference Electron Correlation Methods: Journeys along Potential Energy SurfacesMetal-ligand covalency enables room temperature molecular qubit candidates
P50
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P50
description
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հետազոտող
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Bess Vlaisavljevich
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P108
P1053
Q-9737-2016
P106
P2038
Bess_Vlaisavljevich
P31
P3829
P496
0000-0001-6065-0732