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All-Electron Scalar Relativistic Basis Sets for the Lanthanides

https://doi.org/10.1021/ct900090f
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd)
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Lanthanide and Actinide Chemistry
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Chemistry with ADF
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Relativistic correlating basis sets for lanthanide atoms from Ce to Lu
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A configuration‐averaged Hartree–Fock procedure
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Numerical Hartree–Fock results for atoms Cs through Lr
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Lanthanides: Chemistry and Use in Organic Synthesis
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Constants of diatomic molecules
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Density Functional Theory of Atoms and Molecules
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Energy-adjusted pseudopotentials for the rare earth elements
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A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds
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Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations
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Quasirelativistic energy-consistent 4f-in-core pseudopotentials for tetravalent lanthanide elements
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Quantum electrodynamical corrections to the fine structure of helium
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A comparison of the geometrical sequence formula and the well-tempered formulas for generating GTO basis orbital exponents
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Well-tempered Gaussian basis sets for the calculation of matrix Hartree—Fock wavefunctions
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The DFT + U method in the linear combination of Gaussian-type orbitals framework: Role of 4f orbitals in the bonding of LuF3
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Exchange coupling in CuIIGdIII dinuclear complexes: A theoretical perspective
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d–f Heteronuclear complexes: synthesis, structures and physicochemical aspects
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Segmented contraction scheme for small-core lanthanide pseudopotential basis sets
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Chapter 152 Electronic structure calculations for molecules containing lanthanide atoms
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Relativistic effects in structural chemistry
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Lanthanide-Containing Molecular and Supramolecular Polymetallic Functional Assemblies
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Magnetism of Lanthanides in Molecular Materials with Transition-Metal Ions and Organic Radicals
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Organo Lanthanide Metal Complexes for Electroluminescent Materials
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Gadolinium(III) Chelates as MRI Contrast Agents: Structure, Dynamics, and Applications
inferredcites →https://doi.org/10.1021/ct800047topenalex-snapshot
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
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Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory
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Case for covalent bonding in lanthanide trihalides
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Prediction of the Molecular Shape of Lanthanide Trihalides
inferredcites →https://doi.org/10.1021/j100112a051openalex-snapshot
Hund's rules, the alternating rule, and symmetry holes
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New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF 3
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Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
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Ab Initio Study of the Lanthanide and Actinide Contraction
inferredcites →https://doi.org/10.1021/jp980840oopenalex-snapshot
A Theoretical Study of Bonding in Lanthanide Trihalides by Density Functional Methods
inferredcites →https://doi.org/10.1039/a827447zopenalex-snapshot
The structures and magnetic properties of complexes containing 3d- and 4f-metals
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Taking advantage of luminescent lanthanide ions
inferredcites →https://doi.org/10.1039/b509608copenalex-snapshot
The therapeutic application of lanthanides
inferredcites →https://doi.org/10.1039/b516376popenalex-snapshot
Lanthanides in magnetic resonance imaging
inferredcites →https://doi.org/10.1039/b719704gopenalex-snapshot
Gadolinium(iii) complexes as MRI contrast agents: ligand design and properties of the complexes
inferredcites →https://doi.org/10.1039/b805306eopenalex-snapshot
Luminescent rare earth nanomaterials for bioprobe applications
inferredcites →https://doi.org/10.1055/s-1994-25624openalex-snapshot
Lanthanides in Organic Synthesis
inferredcites →https://doi.org/10.1063/1.1390515openalex-snapshot
Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation
inferredcites →https://doi.org/10.1063/1.1406535openalex-snapshot
Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials
inferredcites →https://doi.org/10.1063/1.1470496openalex-snapshot
Accurate relativistic Gaussian basis sets determined by the third-order Douglas–Kroll approximation with a finite-nucleus model
inferredcites →https://doi.org/10.1063/1.1515314openalex-snapshot
The generalized Douglas–Kroll transformation
inferredcites →https://doi.org/10.1063/1.1595651openalex-snapshot
Structure and Vibrations of Lanthanide Trihalides: An Assessment of Experimental and Theoretical Data
inferredcites →https://doi.org/10.1063/1.456066openalex-snapshot
Energy-adjusted a b i n i t i o pseudopotentials for the rare earth elements
inferredcites →https://doi.org/10.1063/1.464902openalex-snapshot
Effective core potential methods for the lanthanides
inferredcites →https://doi.org/10.1063/1.466809openalex-snapshot
Ab initio relativistic effective potentials with spin–orbit operators. V. Ce through Lu
inferredcites →https://doi.org/10.1063/1.467943openalex-snapshot
Relativistic total energy using regular approximations
inferredcites →https://doi.org/10.1063/1.470333openalex-snapshot
Effective core potential studies of lanthanide complexes
inferredcites →https://doi.org/10.1063/1.471365openalex-snapshot
Fourier transform emission spectroscopy of new infrared systems of LaH and LaD
inferredcites →https://doi.org/10.1063/1.472460openalex-snapshot
The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
inferredcites →https://doi.org/10.1063/1.475959openalex-snapshot
Accurate universal Gaussian basis set for all atoms of the Periodic Table
inferredcites →https://doi.org/10.1063/1.476576openalex-snapshot
Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations
inferredcites →https://doi.org/10.1063/1.478522openalex-snapshot
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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Relativistic regular approximations revisited: An infinite-order relativistic approximation
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations
inferredcites →https://doi.org/10.1103/physreva.33.3742openalex-snapshot
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
inferredcites →https://doi.org/10.1103/physreva.39.6016openalex-snapshot
Revision of the Douglas-Kroll transformation
inferredcites →https://doi.org/10.1103/physreva.57.1721openalex-snapshot
Benchmark calculations for lanthanide atoms: Calibration ofab initioand density-functional methods
inferredcites →https://doi.org/10.1103/physrevb.54.16533openalex-snapshot
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
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Generalized Gradient Approximation Made Simple
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Lanthanide Luminescent Bioprobes (LLBs)

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inferred← citeshttps://doi.org/10.1007/s10967-017-5683-2openalex-snapshot
Correlation between Am(III)/Eu(III) selectivity and covalency in metal–chalcogen bonds using density functional calculations
inferred← citeshttps://doi.org/10.1007/s10967-021-07685-0openalex-snapshot
Density functional study on Am(III)/Eu(III) selectivity using crown ether type ligands
inferred← citeshttps://doi.org/10.1007/s11164-025-05659-5openalex-snapshot
Organic-copper coordination drives the formation of Cu(III) intermediates: a novel pathway for peroxymonosulfate activation and quinolone antibiotics degradation
inferred← citeshttps://doi.org/10.1007/s11172-025-4748-6openalex-snapshot
Quantum chemical calculations of single-molecule magnets based on mononuclear complexes of lanthanides with pyrazine-2-carboxylate and acetylacetonate
inferred← citeshttps://doi.org/10.1007/s11224-014-0406-6openalex-snapshot
Study of the An–Cl bond contraction in actinide trichlorides
inferred← citeshttps://doi.org/10.1007/s12034-022-02697-2openalex-snapshot
Synthesis, characterization and optical properties of chitosan–La2O3 nanocomposite
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14828-0openalex-snapshot
Density Functional Theories and Coordination Chemistry
inferred← citeshttps://doi.org/10.1016/b978-0-12-820206-7.00099-8openalex-snapshot
Computational Methods in Organometallic Chemistry
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00041-6openalex-snapshot
Basis Sets for Relativistic Calculations
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00134-3openalex-snapshot
Quantum Chemistry of d- and f-Block Elements
inferred← citeshttps://doi.org/10.1016/bs.hpcre.2019.08.001openalex-snapshot
Modeling intramolecular energy transfer in lanthanide chelates: A critical review and recent advances
inferred← citeshttps://doi.org/10.1016/j.abb.2017.03.012openalex-snapshot
Characterization of Cu(II)-reconstituted ACC Oxidase using experimental and theoretical approaches
inferred← citeshttps://doi.org/10.1016/j.ccr.2014.10.015openalex-snapshot
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
inferred← citeshttps://doi.org/10.1016/j.ccr.2015.02.008openalex-snapshot
Theories of phosphorescence in organo-transition metal complexes – From relativistic effects to simple models and design principles for organic light-emitting diodes
inferred← citeshttps://doi.org/10.1016/j.ccr.2019.213146openalex-snapshot
The chemical consequences of the gradual decrease of the ionic radius along the Ln-series
inferred← citeshttps://doi.org/10.1016/j.ccr.2026.217668openalex-snapshot
Theoretical investigations on the activation of Silanes by rare-earth complexes: Mechanisms, bonding, and catalytic implications
inferred← citeshttps://doi.org/10.1016/j.chemphys.2018.02.002openalex-snapshot
Zero-field splitting in the isoelectronic aqueous Gd(III) and Eu(II) complexes from a first principles analysis
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.02.008openalex-snapshot
Theoretical study of LuH molecule: Potential energy curves, spectroscopic constants and spin-orbit couplings
inferred← citeshttps://doi.org/10.1016/j.comptc.2020.112941openalex-snapshot
Ab-initio study of the electronic structure of LuO including spin-orbit coupling effects
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113602openalex-snapshot
Structure and stability of Eu3+ complexes derivatives from non-steroidal anti-inflammatory drug ibuprofen through a DFT study
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114459openalex-snapshot
Theoretical study of the influence of electron push or pull bipyridine ligands on the electronic structure of Eu3+ ibuprofenate complexes
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.11.013openalex-snapshot
All-electron double zeta basis sets for the lanthanides: Application in atomic and molecular property calculations
inferred← citeshttps://doi.org/10.1016/j.cplett.2026.142697openalex-snapshot
X-ray absorption spectral changes upon cisplatin-DNA binding
inferred← citeshttps://doi.org/10.1016/j.crci.2019.05.006openalex-snapshot
Magnetic order in a CuII–DyIII oxamato-based two-dimensional coordination polymer
inferred← citeshttps://doi.org/10.1016/j.electacta.2016.11.171openalex-snapshot
Redox and Photophysical Behaviour of Complexes of NpO2+ Ions with Carbomyl methyl phosphine oxide in 1-Hexyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide Ionic Liquid
inferred← citeshttps://doi.org/10.1016/j.ica.2017.09.049openalex-snapshot
Tuning the locus of oxidation in Cu-diamido-diphenoxo complexes: From Cu(III) to Cu(II)-phenoxyl radical
inferred← citeshttps://doi.org/10.1016/j.ica.2018.08.054openalex-snapshot
Structural and spectroscopic investigations of redox active seven coordinate luminescent lanthanide complexes
inferred← citeshttps://doi.org/10.1016/j.ica.2023.121895openalex-snapshot
Towards spin-crossover in pseudo-octahedral iron(III) complexes of strongly absorbing phenanthridine-based N^N^O- ligands
inferred← citeshttps://doi.org/10.1016/j.jlumin.2021.118370openalex-snapshot
Influence of ring structures on optical absorption of trivalent ytterbium in Yb-doped silica fiber
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2013.06.044openalex-snapshot
Organoantimony(III) and -bismuth(III) hypervalent pseudohalides. An experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2014.12.034openalex-snapshot
An iridium N-heterocyclic carbene complex [IrCl(CO)2(NHC)] as a carbon monoxide-releasing molecule (CORM)
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2015.01.019openalex-snapshot
Synthesis, characterisation, and polymerisation studies of hexamethylindenyl zirconocenes and hafnocenes
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2020.121338openalex-snapshot
(8-Amino)quinoline and (4-amino)phenanthridine complexes of Re(CO)3 halides
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.07.035openalex-snapshot
Spectroscopic investigations on La3+, Pr3+, Nd3+ and Gd3+ complexes with a multidentate ligating system: Luminescence properties and biological activities
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138119openalex-snapshot
Unveiling the electronic and molecular structure of a trinuclear ruthenium cluster containing one nitrosyl ligand
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139673openalex-snapshot
Alcohol-bridged dinuclear dysprosium single-molecule magnets
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144391openalex-snapshot
Highly stable luminescent Eu(III) complexes with heterocyclic carboxylate ligands in acetonitrile medium supported by DFT computations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144535openalex-snapshot
Synthesis and characterization of dinuclear {Ce(III)-Zn(II)} and {Ce(III)-Cu(II)} complexes stabilized by μ2-phenolato bridges
inferred← citeshttps://doi.org/10.1016/j.poly.2012.06.017openalex-snapshot
A computational perspective on magnetic coupling, magneto-structural correlations and magneto-caloric effect of a ferromagnetically coupled {GdIII–GdIII} Pair
inferred← citeshttps://doi.org/10.1016/j.poly.2013.04.018openalex-snapshot
Computational study of μ–η6η6-phenyl, η5-cyclopentadienyllanthanum(II) complexes and their relative stability
inferred← citeshttps://doi.org/10.1016/j.poly.2016.08.050openalex-snapshot
Family of MnIII4LnIII2 (LnIII= SmIII, GdIII, DyIII) coordination clusters: Experimental and theoretical investigations
inferred← citeshttps://doi.org/10.1016/j.poly.2019.03.001openalex-snapshot
Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone
inferred← citeshttps://doi.org/10.1016/j.poly.2020.114474openalex-snapshot
1H NMR of paramagnetic Dy3+ complex with DTPA-amide p-xylylene-cyclophane; possible probing action toward d-histidine and histamine
inferred← citeshttps://doi.org/10.1016/j.poly.2020.114802openalex-snapshot
Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone
inferred← citeshttps://doi.org/10.1016/j.poly.2021.115085openalex-snapshot
Coordination and extraction properties of 1,2-bis(diphenylphosphoryl)-benzene toward f-block element nitrates: Structural, spectroscopic and DFT characterization of the complexes
inferred← citeshttps://doi.org/10.1016/j.poly.2021.115092openalex-snapshot
Structural, magnetic and fluorescence characterization of europium(III) azomethine complexes with asymmetric ligands
inferred← citeshttps://doi.org/10.1016/j.poly.2022.115792openalex-snapshot
1H NMR spectral analysis of structural features in a series of paramagnetic homoleptic binuclear triple-decker phthalocyaninato lanthanide complexes
inferred← citeshttps://doi.org/10.1016/j.poly.2023.116616openalex-snapshot
DFT analysis of hyperfine couplings in d and f metal complexes with tetrahydro borate ligands
inferred← citeshttps://doi.org/10.1016/j.poly.2023.116730openalex-snapshot
Steric congestion in heavy pnictines alters oxidative halogenation pathways
inferred← citeshttps://doi.org/10.1016/j.poly.2023.116785openalex-snapshot
Magnetic and spectroscopic properties of chloride-bridged guanidinate dilanthanide complexes
inferred← citeshttps://doi.org/10.1016/j.poly.2025.117430openalex-snapshot
Partial atomic charge of the ion in Gd complexes with acidic ligands can predict complex stability
inferred← citeshttps://doi.org/10.1016/j.poly.2025.117901openalex-snapshot
The effect of axial ligands on the magnetic properties of oxygen-coordinated Dy-SMMs: Theoretical insights
inferred← citeshttps://doi.org/10.1016/j.ppnp.2025.104200openalex-snapshot
Relativistic atomic structure calculations in support of spectroscopy
inferred← citeshttps://doi.org/10.1016/j.saa.2026.128339openalex-snapshot
Hydrogen-/halogen-bond switching enables exciton switching for color and singlet–triplet dynamics tuning in pyridine N-oxide cocrystals
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.04.021openalex-snapshot
Application of scalar-relativistic DFT approach for calculation of structural and electronic properties of mercaptobenzothiazolyl lanthanide complexes with luminescent activity
inferred← citeshttps://doi.org/10.1016/s0898-8838(10)62008-9openalex-snapshot
Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties
inferred← citeshttps://doi.org/10.1021/acs.cgd.1c01207openalex-snapshot
Stages of Kitaigorodsky Aufbau Principle Detached in the Cocrystals of Cp2MX2 (M = Ti, Zr; X = Cl, Br, I) with σ- and π-Hole Donors
inferred← citeshttps://doi.org/10.1021/acs.cgd.4c00794openalex-snapshot
Novel Supramolecular Heterosynthons [C–I···N═N] and [C–I···π(C≡C)]
inferred← citeshttps://doi.org/10.1021/acs.cgd.5c00106openalex-snapshot
Twisting the Propotypic Molecules of Ph–C≡C–Ph, Ph–CH═CH–Ph, and Ph–N═N–Ph through Cocrystallization
inferred← citeshttps://doi.org/10.1021/acs.cgd.5c00337openalex-snapshot
Tuning Self-Aggregation and Nuclearity in Multinuclear CoII Complexes: Synthesis, Structural Diversity, and Changes in Magnetic Anisotropy and Relaxation Behavior
inferred← citeshttps://doi.org/10.1021/acs.cgd.9b00760openalex-snapshot
What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5c00259openalex-snapshot
Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c00470openalex-snapshot
Heteroleptic Samarium(III) Chalcogenide Complexes: Opportunities for Giant Exchange Coupling in Bridging σ- and π-Radical Lanthanide Dichalcogenides
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c00808openalex-snapshot
Selecting Quantum-Chemical Methods for Lanthanide-Containing Molecules: A Balance between Accuracy and Efficiency
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c01969openalex-snapshot
Series of Tetravalent Actinide Amidinates: Structure Determination and Bonding Analysis
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c03308openalex-snapshot
Analysis of Oxygen–Pnictogen Bonding with Full Bond Path Topological Analysis of the Electron Density
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c03405openalex-snapshot
Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c03424openalex-snapshot
Comprehensive Bonding Analysis of Tetravalent f-Element Complexes of the Type [M(salen)2]
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c00285openalex-snapshot
Unsupported Lanthanide–Transition Metal Bonds: Ionic vs Polar Covalent?
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c01055openalex-snapshot
Oxo versus Sulfido Coordination at Tungsten: A Spectroscopic and Correlated Ab Initio Electronic Structure Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c02551openalex-snapshot
Brightly Luminescent Platinum Complexes of N∧C–∧N Ligands Forming Six-Membered Chelate Rings: Offsetting Deleterious Ring Size Effects Using Site-Selective Benzannulation
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c03359openalex-snapshot
Synergistic Experimental and Theoretical Studies of Luminescent–Magnetic Ln2Zn6 Clusters
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c00348openalex-snapshot
Synthesis and Characterization of Pyridine Dipyrrolide Uranyl Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c00534openalex-snapshot
Advancing the Am Extractant Design through the Interplay among Planarity, Preorganization, and Substitution Effects
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c02330openalex-snapshot
Dynamics of the Energy Transfer Process in Eu(III) Complexes Containing Polydentate Ligands Based on Pyridine, Quinoline, and Isoquinoline as Chromophoric Antennae
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c03452openalex-snapshot
C–O Bond Activation in Mononuclear Lanthanide Oxocarbonyl Complexes OLn(η2-CO) (Ln = La, Ce, Pr, and Nd)
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c01334openalex-snapshot
Aqueous Structure of Lanthanide–EDTA Coordination Complexes Determined by a Combined DFT/EXAFS Approach
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c02377openalex-snapshot
To Bond or Not to Bond: Metal–Metal Interaction in Heterobimetallic Rare-Earth Metal–Silver Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c02916openalex-snapshot
Theoretical Magnetic Relaxation and Spin–Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c03126openalex-snapshot
Donor Radii in Rare-Earth Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c04391openalex-snapshot
Synthesis and Characterization of Isostructural Th(IV) and U(IV) Pyridine Dipyrrolide Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c00417openalex-snapshot
Augmentation of NIR Circularly Polarized Luminescence Activity in Shibasaki-Type Lanthanide Complexes Supported by the Spirane Sphenol
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c00437openalex-snapshot
Unravelling the Highest Magnetic Anisotropy Among all the n d -Shells in [WCp 2 ] 0 Metallocene
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c01023openalex-snapshot
Dual Fluorescence and Phosphorescence Emissions from Dye-Modified (NCN)-Bismuth Pincer Thiolate Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c01901openalex-snapshot
Structure, Covalency, and Paramagnetism of Homoleptic Actinide and Lanthanide Amidinate Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c03134openalex-snapshot
Synthesis of the Bulky Phosphanide [P(Si i Pr 3 ) 2 ] − and Its Stabilization of Low-Coordinate Group 12 Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c03348openalex-snapshot
Conformation and Bonding of Lanthanide(III) Trihalides LnX3 (Ln = La–Lu; X = F, Cl, Br): A Relativistic Local Vibrational Mode Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c04537openalex-snapshot
Modulation of the Magnetic Anisotropy via the Ligand Field in Sandwiched Erbium Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c04570openalex-snapshot
Exploring Covalency in f-Element Complexes: Dithiocarbamate Ligands Reveal Differences Between Heavy Actinides and Lanthanides
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c05371openalex-snapshot
Tuning the Electronic Properties of Tetravalent Cerium Complexes via Ligand Derivatization
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b00013openalex-snapshot
New Three-Fold Interpenetrated Uranyl Organic Framework Constructed by Terephthalic Acid and Imidazole Derivative
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b01204openalex-snapshot
Bonding Study on the Chemical Separation of Am(III) from Eu(III) by S-, N-, and O-Donor Ligands by Means of All-Electron ZORA-DFT Calculation
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b01285openalex-snapshot
Redox Noninnocence of the Bridge in Copper(II) Salophen and Bis(oxamato) Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b02287openalex-snapshot
Multifrequency cw-EPR and DFT Studies of an Apparent Compressed Octahedral Cu(II) Complex
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b02908openalex-snapshot
Electronic Structures of the [Fe(N2)(SiPiPr3)]+1/0/–1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b02918openalex-snapshot
Magnetic Anisotropies in Rhombic Lanthanide(III) Complexes Do Not Conform to Bleaney’s Theory
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c00693openalex-snapshot
Radiation Effects on Uranyl Tetrachloro Coordination Compounds: Impact of Lattice Water
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c04828openalex-snapshot
Local Electronic Structure, Magnetic Properties, and Optical Transitions of Nd:YAG: An Integrated Quantum Chemical Methods and Magnetic Resonance Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c05217openalex-snapshot
Theoretical Insights into the Separation of Nd(III)/Dy(III) by Amine-Terminated Phenanthroline Diimide Ligands
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c05424openalex-snapshot
Macropa Scaffold Expansion for Actinium-225 Chelation: A Synthetic Strategy, Labeling Kinetics, and Theoretical Calculations
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c05846openalex-snapshot
Stabilities of Ac 3+ Complexes Relevant as Radiopharmaceuticals
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b00244openalex-snapshot
Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b00609openalex-snapshot
Structural and Spectroscopic Characterization of Rhenium Complexes Containing Neutral, Monoanionic, and Dianionic Ligands of 2,2′-Bipyridines and 2,2′:6,2″-Terpyridines: An Experimental and Density Functional Theory (DFT)-Computational Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b00968openalex-snapshot
Topological Study of Bonding in Aquo and Bis(triazinyl)pyridine Complexes of Trivalent Lanthanides and Actinides: Does Covalency Imply Stability?
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b01831openalex-snapshot
Role of Single-Ion Anisotropy and Magnetic Exchange Interactions in Suppressing Zero-Field Tunnelling in {3d-4f} Single Molecule Magnets
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b01863openalex-snapshot
Influence of Tuned Linker Functionality on Modulation of Magnetic Properties and Relaxation Dynamics in a Family of Six Isotypic Ln2(Ln = Dy and Gd) Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b02134openalex-snapshot
UV and IR Spectroscopy of Cryogenically Cooled, Lanthanide-Containing Ions in the Gas Phase
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b02934openalex-snapshot
Experimental and DFT Investigations Reveal the Influence of the Outer Coordination Sphere on the Vibrational Spectra of Nickel-Substituted Rubredoxin, a Model Hydrogenase Enzyme
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c00836openalex-snapshot
Redox Chemistry and Photophysics of the [V(dgpy) 2 ] 3+/2+ Redox Pair
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c00933openalex-snapshot
Structure, Stability, and Spin Resonance in Dicopper(II) Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c01229openalex-snapshot
Ligand Topology Tunes Energy and Character of Emissive Triplet States in Stannylenes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c03048openalex-snapshot
Amplification of Lanthanide f -Orbital Differences by Redox Noninnocent Semiquinone Binding
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c03195openalex-snapshot
Enhancing Triplet Properties of Phthalocyanines with Heavy Atoms: Iodine Substitution or Palladium Complexation?
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b00401openalex-snapshot
Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b00626openalex-snapshot
Proton Control of the Lanthanoid Single-Ion Magnet Behavior of a Double-Decker Complex with an Indolenine-Substituted Annulene Ligand
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b01344openalex-snapshot
Ytterbium and Europium Complexes of Redox-Active Ligands: Searching for Redox Isomerism
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b01950openalex-snapshot
Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b01949openalex-snapshot
Coordination Modes, Oxidation, and Protonation Levels of 2,6-Pyridinediimine and 2,2′:6′,2′-Terpyridine Ligands in New Complexes of Cobalt, Zirconium, and Ruthenium. An Experimental and Density Functional Theory Computational Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b02451openalex-snapshot
Electrocatalytic Water Reduction Beginning with a {Fe(NO)2}10-Reduced Dinitrosyliron Complex: Identification of Nitrogen-Doped FeOx(OH)y as a Real Heterogeneous Catalyst
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b03362openalex-snapshot
Isolable Cu(I) Complexes of Extremely Electron-Poor, Completely Unreduced o -Quinone and “Di- o -Quinone” Ligands Stabilized through π–π Interactions in the Secondary Coordination Sphere
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00720openalex-snapshot
Metal Bonding with 3d and 6d Orbitals: An EPR and ENDOR Spectroscopic Investigation of Ti3+–Al and Th3+–Al Heterobimetallic Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00954openalex-snapshot
Synthesis and Structural Studies of Two Paramagnetic Metallofullerenes with Isomeric C72 Cage
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00957openalex-snapshot
Synthesis and Structural Dynamics of Five-Coordinate Rh(III) and Ir(III) PNP and PONOP Pincer Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00546openalex-snapshot
Segmented Contracted Error-Consistent Basis Sets of Quadruple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations
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