X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory
Published 2022 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory
Authors
Keywords
-
Journal
DALTON TRANSACTIONS
Volume 51, Issue 5, Pages 1754-1764
Publisher
Royal Society of Chemistry (RSC)
Online
2022-01-13
DOI
10.1039/d1dt04075h
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Computational Study of Actinyl Ion Complexation with Dipyriamethyrin Macrocyclic Ligands
- (2021) Elumalai Varathan et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Probing multiconfigurational states by spectroscopy: The cerium XAS L3‐edge puzzle
- (2021) Dumitru-Claudiu Sergentu et al. CHEMISTRY-A EUROPEAN JOURNAL
- 2p x-ray absorption spectroscopy of 3d transition metal systems
- (2021) Frank M.F. de Groot et al. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
- Isolation and characterization of a covalent CeIV-Aryl complex with an anomalous 13C chemical shift
- (2021) Grace B. Panetti et al. Nature Communications
- UCN@Cs(6)-C82: An Encapsulated Triangular UCN Cluster with Ambiguous U Oxidation State [U(III) versus U(I)]
- (2021) Qingyu Meng et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Computational and Spectroscopic Tools for the Detection of Bond Covalency in Pu(IV) Materials
- (2021) Paul S. Bagus et al. INORGANIC CHEMISTRY
- Relativistic Multiconfigurational Ab Initio Calculation of Uranyl 3d4f Resonant Inelastic X-ray Scattering
- (2021) Robert Polly et al. INORGANIC CHEMISTRY
- Spin–Orbit Natural Transition Orbitals and Spin-Forbidden Transitions
- (2021) Rulin Feng et al. Journal of Chemical Theory and Computation
- Ab Initio Analysis of Metal–Ligand Bonding in An(COT) 2 with An=Th, U in Their Ground‐ and Core‐Excited States
- (2020) Gaurab Ganguly et al. CHEMISTRY-A EUROPEAN JOURNAL
- Periodic trends and complexation chemistry of tetravalent actinide ions with a potential actinide decorporation agent 5‐LIO(Me‐3,2‐HOPO): A relativistic density functional theory exploration
- (2020) Biswajit Sadhu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Solvation and speciation of cobalt(II). A theoretical X-ray absorption and RIXS study
- (2020) Basmah H. Allehyani et al. CHEMICAL PHYSICS
- The development of single-molecule magnets
- (2020) Dong Shao et al. CHINESE JOURNAL OF CHEMISTRY
- Local Structure in U(IV) and U(V) Environments: The Case of U3O7
- (2020) Gregory Leinders et al. INORGANIC CHEMISTRY
- Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu
- (2020) Saurabh Kumar Singh et al. INORGANIC CHEMISTRY
- Application of FEFF analyses to actinide 5f systems
- (2020) J. G. Tobin et al. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
- Metallacyclic actinide catalysts for dinitrogen conversion to ammonia and secondary amines
- (2020) Polly L. Arnold et al. Nature Chemistry
- δ and φ back-donation in AnIV metallacycles
- (2020) Morgan P. Kelley et al. Nature Communications
- Modern quantum chemistry with [Open]Molcas
- (2020) Francesco Aquilante et al. JOURNAL OF CHEMICAL PHYSICS
- The Basics of Covalent Bonding in Terms of Energy and Dynamics
- (2020) Sture Nordholm et al. MOLECULES
- From π Bonds without σ Bonds to the Longest Metal–Metal Bond Ever: A Survey on Actinide–Actinide Bonding in Fullerenes
- (2020) Adam Jaroš et al. INORGANIC CHEMISTRY
- Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra
- (2020) Marta L. Vidal et al. Journal of Physical Chemistry Letters
- Clarifying the quantum mechanical origin of the covalent chemical bond
- (2020) Daniel S. Levine et al. Nature Communications
- Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules
- (2019) Dimitrios Maganas et al. JOURNAL OF CHEMICAL PHYSICS
- New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States
- (2019) Marta L. Vidal et al. Journal of Chemical Theory and Computation
- Efficient optimization of natural resonance theory weightings and bond orders by gram‐based convex programming
- (2019) Eric D. Glendening et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Multiple Bonding in Lanthanides and Actinides: Direct Comparison of Covalency in Thorium(IV) and Cerium(IV) Imido Complexes
- (2019) Thibault Cheisson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Enhancing Actinide(III) over Lanthanide(III) Selectivity through Hard-by-Soft Donor Substitution: Exploitation and Implication of Near-Degeneracy-Driven Covalency
- (2019) Biswajit Sadhu et al. INORGANIC CHEMISTRY
- Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges
- (2019) Federica Frati et al. JOURNAL OF CHEMICAL PHYSICS
- A Novel Metastable Pentavalent Plutonium Solid Phase on the Pathway from Aqueous Plutonium(VI) to PuO2 Nanoparticles
- (2019) Kristina O. Kvashnina et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- OpenMolcas: From Source Code to Insight
- (2019) Ignacio Fdez. Galván et al. Journal of Chemical Theory and Computation
- Endohedral Metallofullerenes: New Structures and Unseen Phenomena
- (2019) Xing Lu et al. CHEMISTRY-A EUROPEAN JOURNAL
- Competitive Reaction of Neptunium(V) and Uranium(VI) in Potassium–Sodium Carbonate-Rich Aqueous Media: Speciation Study with a Focus on High-Resolution X-ray Spectroscopy
- (2019) Tonya Vitova et al. INORGANIC CHEMISTRY
- Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages
- (2019) Jiaxin Zhuang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Cerium Tetrakis(tropolonate) and Cerium Tetrakis(acetylacetonate) Are Not Diamagnetic but Temperature-Independent Paramagnets
- (2018) Robert L. Halbach et al. INORGANIC CHEMISTRY
- Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals
- (2018) Agisilaos Chantzis et al. Journal of Chemical Theory and Computation
- Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems
- (2018) Adam Kubas et al. Journal of Chemical Theory and Computation
- A diuranium carbide cluster stabilized inside a C80 fullerene cage
- (2018) Xingxing Zhang et al. Nature Communications
- Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes
- (2018) Dumitru-Claudiu Sergentu et al. Journal of Physical Chemistry Letters
- High-throughput computational X-ray absorption spectroscopy
- (2018) Kiran Mathew et al. Scientific Data
- Energy-Degeneracy-Driven Covalency in Actinide Bonding
- (2018) Jing Su et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Double-slit photoelectron interference in strong-field ionization of the neon dimer
- (2018) Maksim Kunitski et al. Nature Communications
- Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO2, PrO2, and TbO2
- (2017) Stefan G. Minasian et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Cerium(IV) Imido Complexes: Structural, Computational, and Reactivity Studies
- (2017) Lukman A. Solola et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Covalency in Americium(III) Hexachloride
- (2017) Justin N. Cross et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- On the Origin of Covalent Bonding in Heavy Actinides
- (2017) Morgan P. Kelley et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Pentavalent lanthanide nitride-oxides: NPrO and NPrO− complexes with NPr triple bonds
- (2017) Shu-Xian Hu et al. Chemical Science
- The role of the 5f valence orbitals of early actinides in chemical bonding
- (2017) T. Vitova et al. Nature Communications
- Pentavalent Lanthanide Compounds: Formation and Characterization of Praseodymium(V) Oxides
- (2016) Qingnan Zhang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes
- (2016) Jochen Autschbach COMMENTS ON INORGANIC CHEMISTRY
- Covalency hinders AnO2(H2O)+ → AnO(OH)2+ isomerisation (An = Pa–Pu)
- (2016) Nikolas Kaltsoyannis DALTON TRANSACTIONS
- Use of HERFD–XANES at the U L3- and M4-Edges To Determine the Uranium Valence State on [Ni(H2O)4]3[U(OH,H2O)(UO2)8O12(OH)3]
- (2016) René Bès et al. INORGANIC CHEMISTRY
- Impact of the Kohn–Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes
- (2016) Thomas J. Duignan et al. Journal of Chemical Theory and Computation
- Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory
- (2016) Rolf H. Myhre et al. Journal of Chemical Theory and Computation
- Tutorial on the Role of Cyclopentadienyl Ligands in the Discovery of Molecular Complexes of the Rare-Earth and Actinide Metals in New Oxidation States
- (2016) William J. Evans ORGANOMETALLICS
- 4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2
- (2016) Christopher South et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates
- (2016) Marie Preuße et al. Structural Dynamics
- Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
- (2015) Sonia Coriani et al. JOURNAL OF CHEMICAL PHYSICS
- Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
- (2015) Gilbert Grell et al. JOURNAL OF CHEMICAL PHYSICS
- Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity
- (2015) Wen-Xin Ji et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra
- (2015) Rahul V. Pinjari et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Unraveling the Electronic Structure of Photocatalytic Manganese Complexes by L-Edge X-ray Spectroscopy
- (2015) Sergey I. Bokarev et al. Journal of Physical Chemistry C
- Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6x– (x = 3, 2)
- (2015) Matthias W. Löble et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal–ligand interactions
- (2015) Neil C. Tomson et al. Chemical Science
- Two interpretations of the cerocene electronic ground state
- (2014) Oliver Mooßen et al. CHEMICAL PHYSICS LETTERS
- Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models
- (2014) Frédéric Gendron et al. CHEMISTRY-A EUROPEAN JOURNAL
- Oxo-Exchange of Gas-Phase Uranyl, Neptunyl, and Plutonyl with Water and Methanol
- (2014) Ana F. Lucena et al. INORGANIC CHEMISTRY
- Magnetic Properties and Electronic Structures of Ar3UIV–L Complexes with Ar = C5(CH3)4H– or C5H5 – and L = CH3, NO, and Cl
- (2014) Frédéric Gendron et al. INORGANIC CHEMISTRY
- New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
- (2014) Felix Plasser et al. JOURNAL OF CHEMICAL PHYSICS
- Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
- (2014) Rahul V. Pinjari et al. JOURNAL OF CHEMICAL PHYSICS
- Delocalization and occupancy effects of 5f orbitals in plutonium intermetallics using L3-edge resonant X-ray emission spectroscopy
- (2014) C.H. Booth et al. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
- Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study
- (2014) Nicholas Engel et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2
- (2014) Dimitrios Maganas et al. Journal of Physical Chemistry C
- Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency
- (2014) Christopher J. Pollock et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Structural, Spectroscopic, and Theoretical Comparison of Traditional vs Recently Discovered Ln2+ Ions in the [K(2.2.2-cryptand)][(C5H4SiMe3)3Ln] Complexes: The Variable Nature of Dy2+ and Nd2+
- (2014) Megan E. Fieser et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Simulating Cl K-edge X-ray absorption spectroscopy in MCl6 2− (M = U, Np, Pu) complexes and UOCl5 − using time-dependent density functional theory
- (2014) Niranjan Govind et al. THEORETICAL CHEMISTRY ACCOUNTS
- Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex
- (2013) Edlira Suljoti et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Theoretical insights into the chemical bonding in actinide complexes
- (2013) Jean-Pierre Dognon COORDINATION CHEMISTRY REVIEWS
- Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study
- (2013) Andrew Kerridge DALTON TRANSACTIONS
- Homoleptic Cerium(III) and Cerium(IV) Nitroxide Complexes: Significant Stabilization of the 4+ Oxidation State
- (2013) Justin A. Bogart et al. INORGANIC CHEMISTRY
- A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
- (2013) Michael Roemelt et al. JOURNAL OF CHEMICAL PHYSICS
- Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
- (2013) Michael Roemelt et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Nature of the Chemical Bond of Aqueous Fe2+ Probed by Soft X-ray Spectroscopies and ab Initio Calculations
- (2013) Kaan Atak et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Completing the Series of +2 Ions for the Lanthanide Elements: Synthesis of Molecular Complexes of Pr2+, Gd2+, Tb2+, and Lu2+
- (2013) Matthew R. MacDonald et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- CORE-HOLE EFFECT IN THE Ce L3 X-RAY ABSORPTION SPECTRA OF CeO2 AND CeFe2: NEW EXAMINATION BY USING RESONANT X-RAY EMISSION SPECTROSCOPY
- (2013) A. KOTANI MODERN PHYSICS LETTERS B
- First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches
- (2013) Dimitrios Maganas et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- On structure and bonding of lanthanoid trifluorides LnF3 (Ln = La to Lu)
- (2013) Wei Xu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-Ray Absorption Spectroscopy andAb InitioCalculations
- (2013) Sergey I. Bokarev et al. PHYSICAL REVIEW LETTERS
- New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory
- (2013) Stefan G. Minasian et al. Chemical Science
- Covalency in f-element complexes
- (2012) Michael L. Neidig et al. COORDINATION CHEMISTRY REVIEWS
- Spectator and participator processes in the resonant photon-in and photon-out spectra at the Ce L3 edge of CeO2
- (2012) A. Kotani et al. EUROPEAN PHYSICAL JOURNAL B
- Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning
- (2012) Nikolas Kaltsoyannis INORGANIC CHEMISTRY
- Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory
- (2012) Yu Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Dissecting Local Atomic and Intermolecular Interactions of Transition-Metal Ions in Solution with Selective X-ray Spectroscopy
- (2012) Philippe Wernet et al. Journal of Physical Chemistry Letters
- Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes
- (2012) Ida Josefsson et al. Journal of Physical Chemistry Letters
- On the Origins of Faster Oxo Exchange for Uranyl(V) versus Plutonyl(V)
- (2012) Daniel Rios et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Expanding Rare-Earth Oxidation State Chemistry to Molecular Complexes of Holmium(II) and Erbium(II)
- (2012) Matthew R. MacDonald et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl62– (M = Ti, Zr, Hf, U) and UOCl5– Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory
- (2012) Stefan G. Minasian et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The binatural orbitals of electronic transitions
- (2012) Per Åke Malmqvist et al. MOLECULAR PHYSICS
- Multiconfigurational nature of 5f orbitals in uranium and plutonium intermetallics
- (2012) C. H. Booth et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges
- (2010) Eli Stavitski et al. MICRON
- Investigating the electronic structure and bonding in uranyl compounds by combining NEXAFS spectroscopy and quantum chemistry
- (2010) Clara Fillaux et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Parameter-free calculations of X-ray spectra with FEFF9
- (2010) John J. Rehr et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Are the Ground States of the Later Actinocenes Multiconfigurational? All-Electron Spin−Orbit Coupled CASPT2 Calculations on An(η8-C8H8)2(An = Th, U, Pu, Cm)
- (2009) Andrew Kerridge et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Is Cerocene Really a Ce(III) Compound? All-Electron Spin−Orbit Coupled CASPT2 Calculations on M(η8-C8H8)2(M = Th, Pa, Ce)
- (2009) Andrew Kerridge et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Decamethylytterbocene Complexes of Bipyridines and Diazabutadienes: Multiconfigurational Ground States and Open-Shell Singlet Formation
- (2009) Corwin H. Booth et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Cerocene Revisited: The Electronic Structure of and Interconversion Between Ce2(C8H8)3and Ce(C8H8)2
- (2009) Marc D. Walter et al. ORGANOMETALLICS
- A new analysis of X-ray adsorption branching ratios: Use of Russell–Saunders coupling
- (2008) Paul S. Bagus et al. CHEMICAL PHYSICS LETTERS
- The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
- (2008) Per Åke Malmqvist et al. JOURNAL OF CHEMICAL PHYSICS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now