相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl-Cation and Uranyl-Hydrogen Interactions: Electronic Structure, Vibrational, and Thermodynamic Analyses
Logan J. Augustine et al.
INORGANIC CHEMISTRY (2023)
Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non-Covalent Interactions in a Uranyl Tetrahalide Model System
Harindu Rajapaksha et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2023)
A novel symmetric pyrazine (pyz)-bridged uranyl dimer [UO2Cl3(H2O)(Pyz)0.5]22-: synthesis, structure and computational analysis
Nicole M. Byrne et al.
DALTON TRANSACTIONS (2022)
Computationally Guided Investigation of the Optical Spectra of Pure β-UO3
Tyler L. Spano et al.
INORGANIC CHEMISTRY (2020)
Synthesis and spectroscopic characterization of actinyl(VI) tetrahalide coordination compounds containing 2, 2′-bipyridine
Mikaela M. Pyrch et al.
INORGANICA CHIMICA ACTA (2020)
Actinyl-cation interactions: experimental and theoretical assessment of [Np(vi)O2Cl4]2- and [U(vi)O2Cl4]2- systems
Jennifer L. Bjorklund et al.
DALTON TRANSACTIONS (2019)
Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
Nidia Gabaldon Limas et al.
RSC ADVANCES (2018)
Detection and identification of solids, surfaces, and solutions of uranium using vibrational spectroscopy
Grace Lu et al.
COORDINATION CHEMISTRY REVIEWS (2018)
Evaluating the Energetic Driving Force for Cocrystal Formation
Christopher R. Taylor et al.
CRYSTAL GROWTH & DESIGN (2018)
Thermochemical properties of U(VI) hybrid materials containing uranyl tetrachloride anions
Christopher L. Cahill et al.
JOURNAL OF CHEMICAL THERMODYNAMICS (2017)
Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly
Robert G. Surbella et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
Thomas A. Manz
RSC ADVANCES (2017)
Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms
Korey P. Carter et al.
CHEMISTRY-A EUROPEAN JOURNAL (2017)
Evaluating Best Practices in Raman Spectral Analysis for Uranium Speciation and Relative Abundance in Aqueous Solutions
Grace Lu et al.
ANALYTICAL CHEMISTRY (2016)
Self-assembly of [UO2X4]2- (X=Cl, Br) dianions with γ substituted pyridinium cations: Structural systematics and fluorescence properties
Robert G. Surbella et al.
JOURNAL OF SOLID STATE CHEMISTRY (2016)
The Cambridge Structural Database
Colin R. Groom et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
Thomas A. Manz et al.
RSC ADVANCES (2016)
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
Nidia Gabaldon Limas et al.
RSC ADVANCES (2016)
Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides
Attila Kovacs et al.
CHEMICAL REVIEWS (2015)
First principles phonon calculations in materials science
Atsushi Togo et al.
SCRIPTA MATERIALIA (2015)
Combining coordination and supramolecular chemistry to explore uranyl assembly in the solid state
Korey P. Carter et al.
INORGANIC CHEMISTRY FRONTIERS (2015)
Uranyl Bearing Hybrid Materials: Synthesis, Speciation, and Solid-State Structures
Michael B. Andrews et al.
CHEMICAL REVIEWS (2013)
Solution and Solid-State Structural Chemistry of Actinide Hydrates and Their Hydrolysis and Condensation Products
Karah E. Knope et al.
CHEMICAL REVIEWS (2013)
Covalency in f-element complexes
Michael L. Neidig et al.
COORDINATION CHEMISTRY REVIEWS (2013)
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
Koichi Momma et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Structural Correspondence between Uranyl Chloride Complexes in Solution and Their Stability Constants
L. Soderholm et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Oxo ligand functionalization in the uranyl ion (UO22+)
Skye Fortier et al.
COORDINATION CHEMISTRY REVIEWS (2010)
Synthesis and Single Crystal X-ray Diffraction Study of U(VI), Np(VI), and Pu(VI) Perchlorate Hydrates
M. S. Grigor'ev et al.
RADIOCHEMISTRY (2010)
OLEX2: a complete structure solution, refinement and analysis program
Oleg V. Dolomanov et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2009)
VESTA:: a three-dimensional visualization system for electronic and structural analysis
Koichi Momma et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2008)
Mechanism for the Substitution of an Aqua Ligand of UO2(OH2)(5)(2+) by Chloride
Francois P. Rotzinger
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Density functional theory study of uranium(VI) aquo chloro complexes in aqueous solution
Michael Buehl et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Electronic structure and bonding in actinyl ions and their analogs
Robert G. Denning
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms
Zoltan Szabo et al.
COORDINATION CHEMISTRY REVIEWS (2006)
Comparative EXAFS investigation of uranium(VI) and -(IV) aquo chloro complexes in solution using a newly developed spectroelectrochemical cell
C Hennig et al.
INORGANIC CHEMISTRY (2005)