On the public citation graph

Error-Balanced Segmented Contracted Basis Sets of Double-ζ to Quadruple-ζ Valence Quality for the Lanthanides

0 signed · 176 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.

Claim with ORCID

Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.

See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/jcc.22901openalex-snapshot

Seminumerical calculation of the Hartree–Fock exchange matrix: Application to two‐component procedures and efficient evaluation of local hybrid density functionals

inferredcites →https://doi.org/10.1007/bf00528565openalex-snapshot

Energy-adjusted pseudopotentials for the rare earth elements

inferredcites →https://doi.org/10.1007/bf01112983openalex-snapshot

A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds

inferredcites →https://doi.org/10.1007/bf01114537openalex-snapshot

Energy-adjustedab initio pseudopotentials for the second and third row transition elements

inferredcites →https://doi.org/10.1007/s00214-012-1247-2openalex-snapshot

Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q)

inferredcites →https://doi.org/10.1007/s002140050244openalex-snapshot

Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

inferredcites →https://doi.org/10.1016/j.chemphys.2008.10.036openalex-snapshot

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

inferredcites →https://doi.org/10.1016/s0166-1280(01)00751-5openalex-snapshot

Segmented contraction scheme for small-core lanthanide pseudopotential basis sets

inferredcites →https://doi.org/10.1021/ct200504uopenalex-snapshot

Segmented Contracted Douglas–Kroll–Hess Adapted Basis Sets for Lanthanides

inferredcites →https://doi.org/10.1021/ct900090fopenalex-snapshot

All-Electron Scalar Relativistic Basis Sets for the Lanthanides

inferredcites →https://doi.org/10.1021/jp803213jopenalex-snapshot

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF 3

inferredcites →https://doi.org/10.1039/b303347copenalex-snapshot

Density functional study of palladium clusters

inferredcites →https://doi.org/10.1039/b508541aopenalex-snapshot

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

inferredcites →https://doi.org/10.1063/1.1305880openalex-snapshot

Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post- d main group elements: Application to PbH and PbO

inferredcites →https://doi.org/10.1063/1.1367373openalex-snapshot

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

inferredcites →https://doi.org/10.1063/1.1406535openalex-snapshot

Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials

inferredcites →https://doi.org/10.1063/1.1622924openalex-snapshot

Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements

inferredcites →https://doi.org/10.1063/1.1627293openalex-snapshot

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

inferredcites →https://doi.org/10.1063/1.2647019openalex-snapshot

Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y–Pd

inferredcites →https://doi.org/10.1063/1.3119665openalex-snapshot

Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt

inferredcites →https://doi.org/10.1063/1.3495681openalex-snapshot

Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials

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/10.1063/1.456153openalex-snapshot

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

inferredcites →https://doi.org/10.1063/1.463096openalex-snapshot

Fully optimized contracted Gaussian basis sets for atoms Li to Kr

inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot

Density-functional thermochemistry. III. The role of exact exchange

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/10.1063/1.467146openalex-snapshot

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

inferredcites →https://doi.org/10.1063/1.478678openalex-snapshot

Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

inferredcites →https://doi.org/10.1103/physrevb.33.8822openalex-snapshot

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.4798456openalex-extracted

Isothermal Conversion of Methane into Methanol Over Cu-Cha Using Different Oxidants

inferred← citeshttps://doi.org/10.1002/9781118688304.ch7openalex-snapshot

Error‐Balanced Segmented Contracted Gaussian Basis Sets

inferred← citeshttps://doi.org/10.1002/9781118688304.ch8openalex-snapshot

Gaussian Basis Sets for Lanthanide and Actinide Elements

inferred← citeshttps://doi.org/10.1002/ange.202111227openalex-snapshot

The Archetypal Homoleptic Lanthanide Quadruple‐Decker—Synthesis, Mechanistic Studies, and Quantum Chemical Investigations

inferred← citeshttps://doi.org/10.1002/anie.202111227openalex-snapshot

The Archetypal Homoleptic Lanthanide Quadruple‐Decker—Synthesis, Mechanistic Studies, and Quantum Chemical Investigations

inferred← citeshttps://doi.org/10.1002/chem.201404904openalex-snapshot

Ionic‐Radius‐Driven Selection of the Main‐Group‐Metal Cage for Intermetalloid Clusters [Ln@PbxBi14−x]q− and [Ln@PbyBi13−y]q− (x/q=7/4, 6/3; y/q=4/4, 3/3)

inferred← citeshttps://doi.org/10.1002/chem.201800610openalex-snapshot

Synthesis, Structure, and Magnetism of Tris(amide) [Ln{N(SiMe3)2}3]1− Complexes of the Non‐traditional +2 Lanthanide Ions

inferred← citeshttps://doi.org/10.1002/chem.202401233openalex-snapshot

Elucidating the Mechanism of Efficient Eu(III) and Yb(III) Sensitisation from a Re(I) Tetrazolato Triangular Assembly

inferred← citeshttps://doi.org/10.1002/cjoc.202300348openalex-snapshot

Light‐, Middle‐ and Heavy‐Lanthanide Ate‐Complexes Bearing Ln( III )–Si bonds: Structural, Spectroscopic, and Bonding Analysis

inferred← citeshttps://doi.org/10.1002/cphc.202400948openalex-snapshot

Perturbational and Variational Energy Decomposition Analysis on Hydrogen Bonds of Coordinated Glycine and Water Molecule

inferred← citeshttps://doi.org/10.1002/ejic.201700878openalex-snapshot

Lanthanide(III) Sandwich and Half‐Sandwich Complexes with Bulky Cyclooctatetraenyl Ligands: Synthesis, Structures, and Magnetic Properties

inferred← citeshttps://doi.org/10.1002/jcc.25171openalex-snapshot

All‐electron relativistic computations on the low‐lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin–orbit coupling effects

inferred← citeshttps://doi.org/10.1002/jcc.27317openalex-snapshot

Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge6 cluster anions

inferred← citeshttps://doi.org/10.1002/jcc.70194openalex-snapshot

Assessing the Catalytic Potential of Novel ADAP ‐M (M = Cu, Ag, Au) Catalysts in [3 + 2] Cycloaddition Reactions

inferred← citeshttps://doi.org/10.1002/jcc.70361openalex-snapshot

A Comparative DFT Study of Pd‐ and Ni‐Based Catalysts in the Narasaka–Heck/C(sp 3 )–H Activation Reaction

inferred← citeshttps://doi.org/10.1007/s00214-025-03244-yopenalex-snapshot

Structural evolutions, electronic structures and nonlinear optical properties of Ce6Sn0/− (n = 1–11) clusters: A density functional theory investigation

inferred← citeshttps://doi.org/10.1007/s00894-026-06638-2openalex-snapshot

Analysis of molecular conjugation influence on color characteristics of indigo compounds

inferred← citeshttps://doi.org/10.1007/s11356-024-34140-wopenalex-snapshot

Enhancing visible light photocatalytic activity of holmium doped g-C3N4 and DFT theoretical insights

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/b978-0-12-821978-2.00127-6openalex-snapshot

Modern Basis Sets Across the Periodic Table

inferred← citeshttps://doi.org/10.1016/bs.adioch.2026.06.001openalex-snapshot

Comparative insights into Cu, Ag, Au, Rh, and Ru catalysis in [3 + 2] cycloaddition: From π-activation to σ–π cooperation

inferred← citeshttps://doi.org/10.1016/bs.arcc.2018.06.002openalex-snapshot

On the Development of Accurate Gaussian Basis Sets for 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.apsusc.2024.160718openalex-snapshot

Innovative hybrid and bifunctional rare earth complexes as corrosion inhibitors for AA2024 Alloy: Electrochemical and surface analysis enhanced by DFT/MD simulation

inferred← citeshttps://doi.org/10.1016/j.cattod.2024.115121openalex-snapshot

Isothermal conversion of methane to methanol over Cu-CHA using different oxidants

inferred← citeshttps://doi.org/10.1016/j.ces.2025.122176openalex-snapshot

Mechanistic insights and reactivity of novel NHSi- and NHGe-supported CuBr catalysts in the [3 + 2] azide–alkyne cycloaddition reaction

inferred← citeshttps://doi.org/10.1016/j.chemolab.2021.104265openalex-snapshot

Can NMR spectroscopy discriminate between NPS amphetamines and cathinones? An evaluation by in silico studies and chemometrics

inferred← citeshttps://doi.org/10.1016/j.commatsci.2025.114050openalex-snapshot

From I-Lu@Ge20− monomers to 2D planar assemblies: DFT-unveiled bonding evolution via 5d-4p hybridization and electron redistribution

inferred← citeshttps://doi.org/10.1016/j.comptc.2015.03.016openalex-snapshot

Theoretical selection of most effective ionic liquids for liquid–liquid extraction of NdF3

inferred← citeshttps://doi.org/10.1016/j.comptc.2015.09.013openalex-snapshot

Multi-reference character and Ce 4 f orbital contributions in terminal multiple Ce Z bonds of Cp 2 CeZ (Z = CH 2 , CH − , NH, O, F + ) complexes

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2023.112151openalex-snapshot

Hydrogen Bonds of a Water Molecule in the Second Coordination Sphere of Amino Acid Metal Complexes: Influence of Amino Acid Coordination

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2023.112442openalex-snapshot

Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion

inferred← citeshttps://doi.org/10.1016/j.jpcs.2026.114063openalex-snapshot

Theoretical study on the structural evolution and spectroscopic properties of Lu5Ten (n = 1−12) clusters

inferred← citeshttps://doi.org/10.1016/j.mcat.2024.114708openalex-snapshot

Silver- and gold-catalyzed azide−alkyne cycloaddition by functionalized NHC-based polynuclear catalysts: Computational investigation and mechanistic insights

inferred← citeshttps://doi.org/10.1016/j.mineng.2024.109141openalex-snapshot

New insights into the surface chemical properties of serpentine and flotation of pyrite using xanthomonas campestris as a novel selective serpentine depressant: Experimental and DFT investigation

inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127835openalex-snapshot

The hydration effect on hydrogen bond strength in the second coordination sphere of ethylenediamine and glycine metal complexes

inferred← citeshttps://doi.org/10.1016/j.mtchem.2025.103293openalex-snapshot

Rational design of stable doped nanoclusters: structural evolution and electronic stability in scandium-doped copper anions

inferred← citeshttps://doi.org/10.1016/j.mtchem.2026.103884openalex-snapshot

Structural evolution, bonding properties and stability of ditungsten sulfide anionic clusters

inferred← citeshttps://doi.org/10.1016/j.nimb.2024.165496openalex-snapshot

Using X-ray absorption near edge structure to evaluate adsorption properties of rare earths and nitrogen by difference of their interactions

inferred← citeshttps://doi.org/10.1016/j.optmat.2023.113541openalex-snapshot

Luminescence properties and excitation behavior of ICG-conjugated nanoparticles for optical theranostics

inferred← citeshttps://doi.org/10.1016/j.poly.2025.117779openalex-snapshot

An oxalate-bridged pyridylphosphonate-Eu coordination polymer as a dual-probe for highly sensitive detection of Fe3+ and trans, trans-muconic acid

inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102776openalex-snapshot

Probing atomic-scale interactions of Kr and Xe encapsulation in C60

inferred← citeshttps://doi.org/10.1016/j.sab.2021.106309openalex-snapshot

Gas-phase ion-molecule interactions in a collision reaction cell with triple quadrupole-inductively coupled plasma mass spectrometry: Investigations with N2O as the reaction gas

inferred← citeshttps://doi.org/10.1016/j.sab.2023.106754openalex-snapshot

Utilizing metal cation reactions with carbonyl sulfide to remove isobaric interferences in tandem inductively coupled plasma mass spectrometry analyses

inferred← citeshttps://doi.org/10.1016/j.tetlet.2015.08.056openalex-snapshot

Orbital phase in organolanthanide-catalyzed reactions: hydroamination/cyclization

inferred← citeshttps://doi.org/10.1021/acs.cgd.1c00685openalex-snapshot

Strong Hydrogen Bonds of Coordinated Ammonia Molecules

inferred← citeshttps://doi.org/10.1021/acs.cgd.2c00196openalex-snapshot

Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere

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.0c01802openalex-snapshot

Enhanced Near-Infrared Emission from Eight-Coordinate vs Nine-Coordinate YbIII Complexes Using 2-(5-Methylpyridin-2-yl)-8-hydroxyquinoline

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c01175openalex-snapshot

H4HBEDpa: Octadentate Chelate after A. E. Martell

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c02390openalex-snapshot

Structural Diversity of Lanthanide 3-Nitrotrispyrazolylborates: Tunable Nuclearity and Intra-Ligand Charge Transfer Sensitization of Visible and NIR Ln 3+ Emission

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c01830openalex-snapshot

Early Lanthanide(III) Ate Complexes Featuring Ln–Si Bonds (Ln = La, Ce): Synthesis, Structural Characterization, and Bonding Analysis

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c02543openalex-snapshot

Iodenium or Phosphonium: The Ambi-Valent Character of Iodophosphonium Complexes

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c02717openalex-snapshot

Gold(I)···Lanthanide(III) Bonds in Discrete Heterobimetallic Compounds: A Combined Computational and Topological Study

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c00204openalex-snapshot

Structural, Spectroscopic, and Bonding Analyses of La(III)/Ce(III)-Tetrel Ate-Complexes

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c01154openalex-snapshot

Light- and Chemical-Doping-Induced Magnetic Behavior of Eu Molecular Systems

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c01454openalex-snapshot

Dynamic Metastable Characteristics of Carbon Cages Embedded with Er2C2

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b02510openalex-snapshot

Gas-Phase Photoluminescence Characterization of Stoichiometrically Pure Nonanuclear Lanthanoid Hydroxo Complexes Comprising Europium or Gadolinium

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c00081openalex-snapshot

Theoretical Characterization of Bis(pentaisopropylcyclopentadienyl) Rare-Earth Metallocenes

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b01628openalex-snapshot

Chelating Borohydrides for Lanthanides and Actinides: Structures, Mechanochemistry, and Case Studies with Phosphinodiboranates

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

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01048openalex-snapshot

Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00650openalex-snapshot

Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01041openalex-snapshot

Automatic Generation of Auxiliary Basis Sets

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00593openalex-snapshot

Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00184openalex-snapshot

Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory

inferred← citeshttps://doi.org/10.1021/acs.jpca.2c03579openalex-snapshot

Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin–Orbit Perturbation Theory

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c00694openalex-snapshot

Potential-Energy Curves for the Ground and Several Electronic States of NdO and NdS

inferred← citeshttps://doi.org/10.1021/acs.jpca.5b02544openalex-snapshot

Gas Phase Properties of MX2 and MX4 (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium

inferred← citeshttps://doi.org/10.1021/acs.jpca.6b03770openalex-snapshot

Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis

inferred← citeshttps://doi.org/10.1021/acs.jpca.6c01918openalex-snapshot

Magic Cluster Anion LaCu 12 – : From Superatomic Electronic Structure to Spherical Aromaticity

inferred← citeshttps://doi.org/10.1021/acs.jpca.8b00006openalex-snapshot

Vibronic Coupling Analysis of the Ligand-Centered Phosphorescence of Gas-Phase Gd(III) and Lu(III) 9-Oxophenalen-1-one Complexes

inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c11077openalex-snapshot

Preferential Binding of Lanthanides to Methanol Dehydrogenase Evaluated with Density Functional Theory

inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c06917openalex-snapshot

Spectroscopic Insight on Neodymium Solvation in Lithium Borohydride-Supported Electrolyte

inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c07361openalex-snapshot

QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models

inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c02539openalex-snapshot

Direct Identification of Mixed-Metal Centers in Metal–Organic Frameworks: Cu3(BTC)2 Transmetalated with Rh2+ Ions

inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c02082openalex-snapshot

Structures and Relative Stabilities of An(IV)-DOTA Complexes from First-Principles and Ab Initio Calculations

inferred← citeshttps://doi.org/10.1021/acs.jpclett.6c01315openalex-snapshot

Observation of Structurally Diverse Complexes OCeNi(CO) 3 – and CeNi(CO) 3 – with the Shortest Ce–Ni Bond and Ce≡O Triple Bond

inferred← citeshttps://doi.org/10.1021/acs.organomet.4c00240openalex-snapshot

Surprising Syntheses of Reduced-Arene Inverse Sandwich Complexes of Thorium: (Cp″2Th)2(μ–η6:η6-C6H5R) [R = H, Me; Cp″ = C5H3(SiMe3)2]

inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00557openalex-snapshot

Tetramethylcyclopentadienyl Ligands Allow Isolation of Ln(II) Ions across the Lanthanide Series in [K(2.2.2-cryptand)][(C5Me4H)3Ln] Complexes

inferred← citeshttps://doi.org/10.1021/acsami.5c08153openalex-snapshot

Bioinspired Synthesis of Intrinsically Radiolabeled Dy2O3 Nanoparticles as an In Vivo Generator of 166Dy/166Ho: A Smart Choice for Theranostics Engineering

inferred← citeshttps://doi.org/10.1021/acsomega.1c07036openalex-snapshot

Investigation of the Coordination Chemistry of a Bisamidinate Ferrocene Ligand with Cu, Ag, and Au

inferred← citeshttps://doi.org/10.1021/acsomega.2c03944openalex-snapshot

Mechanism of Friedel–Crafts Acylation Using Metal Triflate in Deep Eutectic Solvents: An Experimental and Computational Study

inferred← citeshttps://doi.org/10.1021/acsomega.3c00645openalex-snapshot

Homobimetallic Au(I)–Au(I) and Heterotrimetallic Au(I)–Fe(II)–Au(I) Complexes with Dialkyldithiophosphates and Phosphine Ligands: Structural Characterization, DFT Analysis, and Tyrosinase Inhibitory and Biological Effects

inferred← citeshttps://doi.org/10.1021/acsptsci.6c00196openalex-snapshot

Concise Total Synthesis and Pharmacological Evaluation of Procerones A and B

inferred← citeshttps://doi.org/10.1021/jacs.1c06980openalex-snapshot

High-Resolution X-ray Photoelectron Spectroscopy of Organometallic (C5H4SiMe3)3LnIII and [(C5H4SiMe3)3LnII]1– Complexes (Ln = Sm, Eu, Gd, Tb)

inferred← citeshttps://doi.org/10.1021/jacs.2c06716openalex-snapshot

Solid-State End-On to Side-On Isomerization of (N═N)2– in {[(R2N)3Nd]2N2}2– (R = SiMe3) Connects In Situ LnIII(NR2)3/K and Isolated [LnII(NR2)3]1– Dinitrogen Reduction

inferred← citeshttps://doi.org/10.1021/jacs.3c11922openalex-snapshot

Synthesis of Crystallographically Characterizable Bis(cyclopentadienyl) Sc(II) Complexes: (C5H2tBu3)2Sc and {[C5H3(SiMe3)2]2ScI}1–

inferred← citeshttps://doi.org/10.1021/jacs.4c12278openalex-snapshot

Linear Inverse Sandwich Complexes of Tetraanionic Benzene Stabilized by Covalent δ-Bonding with Late Lanthanides

inferred← citeshttps://doi.org/10.1021/jp4086624openalex-snapshot

Substitutional Photoluminescence Modulation in Adducts of a Europium Chelate with a Range of Alkali Metal Cations: A Gas-Phase Study

inferred← citeshttps://doi.org/10.1021/jz500614xopenalex-snapshot

Characterization of Nonanuclear Europium and Gadolinium Complexes by Gas-Phase Luminescence Spectroscopy

inferred← citeshttps://doi.org/10.1038/s41467-024-55474-6openalex-snapshot

Rare earth stibolyl and bismolyl sandwich complexes

inferred← citeshttps://doi.org/10.1038/s41557-025-01856-2openalex-snapshot

A lanthanide–carbon triple bond stabilized within a fullerene cage

inferred← citeshttps://doi.org/10.1039/c5cc03944dopenalex-snapshot

Bi- and trimetallic rare-earth–palladium complexes ligated by phosphinoamides

inferred← citeshttps://doi.org/10.1039/c6cp04656hopenalex-snapshot

Correlation of the structural information obtained for europium-chelate ensembles from gas-phase photoluminescence and ion-mobility spectroscopy with density-functional computations and ligand-field theory

inferred← citeshttps://doi.org/10.1039/c9cp00785gopenalex-snapshot

Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes

inferred← citeshttps://doi.org/10.1039/c9cp02382hopenalex-snapshot

Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants

inferred← citeshttps://doi.org/10.1039/d0dt01926gopenalex-snapshot

An investigation into the magnetic interactions in a series of Dy 2 single-molecule magnets

inferred← citeshttps://doi.org/10.1039/d1ra01793dopenalex-snapshot

Metal ion size profoundly affects H 3 glyox chelate chemistry

inferred← citeshttps://doi.org/10.1039/d2cp01206eopenalex-snapshot

Electron correlation and vibrational effects in predictions of paramagnetic NMR shifts

inferred← citeshttps://doi.org/10.1039/d2cp01414aopenalex-snapshot

A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids

inferred← citeshttps://doi.org/10.1039/d2qi00410kopenalex-snapshot

An unprecedented C 80 cage that violates the isolated pentagon rule

inferred← citeshttps://doi.org/10.1039/d2ra04037aopenalex-snapshot

Structural evolution, photoelectron spectra and vibrational properties of anionic GdGe n − ( n = 5–18) nanoalloy clusters: a DFT insight

inferred← citeshttps://doi.org/10.1039/d2ra05810copenalex-snapshot

Computational insight into a mechanistic overview of water exchange kinetics and thermodynamic stabilities of bis and tris-aquated complexes of lanthanides

inferred← citeshttps://doi.org/10.1039/d3dt01018jopenalex-snapshot

Tuning the optical and magnetic properties of lanthanide single-ion magnets using nitro-functionalized trispyrazolylborate ligands

inferred← citeshttps://doi.org/10.1039/d3dt03221copenalex-snapshot

A DFT perspective on organometallic lanthanide chemistry

inferred← citeshttps://doi.org/10.1039/d4cp03404jopenalex-snapshot

20-electron exohedral alkaline-earth metallofullerenes M(C 60 ) 3 (M = Ca, Sr, and Ba)

inferred← citeshttps://doi.org/10.1039/d4dt02225dopenalex-snapshot

Assessing the catalytic potential of novel halogen substituted carbene NHC (F, Cl, Br, I) catalysts in [3 + 2] cycloaddition reactions: A computational investigation

inferred← citeshttps://doi.org/10.1039/d4dt02970dopenalex-snapshot

Computational study on novel RhCp X (X = CF 3 , SiF 3 , CCl 3 , SO 3 H) as promising catalysts in the [3 + 2] azide–alkyne cycloaddition reaction: insights into mechanistic pathways and reactivity

inferred← citeshttps://doi.org/10.1039/d4sc03977gopenalex-snapshot

Dinitrogen reduction chemistry with scandium provides a complex with two side-on (NN) 2− ligands bound to one metal: (C 5 Me 5 )Sc[(µ-η 2 :η 2 -N 2 )Sc(C 5 Me 5 ) 2 ] 2

inferred← citeshttps://doi.org/10.1039/d5cp01756dopenalex-snapshot

Theoretical determination of linear and nonlinear optical properties as well as electric anisotropies of elements of the Periodic Table: a density functional theory study

inferred← citeshttps://doi.org/10.1039/d5cp04944jopenalex-snapshot

Error-consistent basis sets for large-core ECPs for elements La–Lu

inferred← citeshttps://doi.org/10.1039/d6cp01930gopenalex-snapshot

ReB 18 − : a sandwich-structured magic cluster with dual aromaticity

inferred← citeshttps://doi.org/10.1039/d6dt01228kopenalex-snapshot

Ligand-dependent electronic structure, bonding, and optical properties of M(L)(CO) 2 complexes (L = acac, Cp, Cp; M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt): a systematic DFT/TD-DFT study

inferred← citeshttps://doi.org/10.1063/1.4998815openalex-snapshot

Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes

inferred← citeshttps://doi.org/10.1063/1674-0068/cjcp2408116openalex-snapshot

Study on generation of metal–fluorides, YbF and PbF

inferred← citeshttps://doi.org/10.1063/5.0003048openalex-snapshot

Extended separated-pair approximation for transition metal potential energy curves

inferred← citeshttps://doi.org/10.1063/5.0004635openalex-snapshot

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

inferred← citeshttps://doi.org/10.1063/5.0005081openalex-snapshot

The Molpro quantum chemistry package

inferred← citeshttps://doi.org/10.1063/5.0027772openalex-snapshot

Local coordination numbers of up to 19 in gadolinium–tin alloy nanoclusters

inferred← citeshttps://doi.org/10.1063/5.0041389openalex-snapshot

Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)

inferred← citeshttps://doi.org/10.1063/5.0052312openalex-snapshot

Multireference calculations on the ground and lowest excited states and dissociation energy of LuF

inferred← citeshttps://doi.org/10.1063/5.0065611openalex-snapshot

Property-optimized Gaussian basis sets for lanthanides

inferred← citeshttps://doi.org/10.1063/5.0094292openalex-snapshot

A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations

inferred← citeshttps://doi.org/10.1063/5.0100652openalex-snapshot

Understanding electronic structures, chemical bonding, and fluxional behavior of Lu2@C2n (2n = 76–88) by a theoretical study

inferred← citeshttps://doi.org/10.1063/5.0163641openalex-snapshot

Chiral molecule candidates for trapped ion spectroscopy byab initiocalculations: From state preparation to parity violation

inferred← citeshttps://doi.org/10.1063/5.0180309openalex-snapshot

Element effects in endohedral metal–metal-bonding fullerenes M2@C82 (M = Sc, Y, La, Lu)

inferred← citeshttps://doi.org/10.1063/5.0192856openalex-snapshot

Lightening calculations for Schiff base lanthanide complexes

inferred← citeshttps://doi.org/10.1063/5.0204612openalex-snapshot

Assembly-inspired multiferroicity with nontrivial Chern insulating phase from exohedral metallofullerenes

inferred← citeshttps://doi.org/10.1063/5.0217762openalex-snapshot

A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions

inferred← citeshttps://doi.org/10.1063/5.0231189openalex-snapshot

CO adsorption on CeO2(111): A CCSD(T) benchmark study using an embedded-cluster model

inferred← citeshttps://doi.org/10.1063/5.0264572openalex-snapshot

The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsity

inferred← citeshttps://doi.org/10.1063/5.0292423openalex-snapshot

The weakly bound CO molecule adsorbed on the low-index CeO2 surfaces: A case for a CCSD(T) benchmark study using an embedded-cluster model

inferred← citeshttps://doi.org/10.1080/00268976.2018.1433336openalex-snapshot

Optimized auxiliary basis sets for density fitted post-Hartree–Fock calculations of lanthanide containing molecules

inferred← citeshttps://doi.org/10.1080/00958972.2024.2326898openalex-snapshot

Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: influence of amino acid types on different complex geometries

inferred← citeshttps://doi.org/10.1088/1367-2630/ab6eaeopenalex-snapshot

Enhanced molecular yield from a cryogenic buffer gas beam source via excited state chemistry

inferred← citeshttps://doi.org/10.1103/physreva.100.022502openalex-snapshot

Hypermetallic polar molecules for precision measurements

inferred← citeshttps://doi.org/10.1103/physrevc.108.054604openalex-snapshot

Modifying the electron capture decay rate of Be7 by using small fullerenes

inferred← citeshttps://doi.org/10.1107/s1600576724009841openalex-snapshot

Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction

inferred← citeshttps://doi.org/10.1107/s1600576725000901openalex-snapshot

The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2

inferred← citeshttps://doi.org/10.1111/ggr.12429openalex-snapshot

Gas‐Phase Ion‐Molecule Interactions in a Collision Reaction Cell with ICP‐MS / MS : Investigations with CO2 as the Reaction Gas

inferred← citeshttps://doi.org/10.1140/epjd/e2014-40830-3openalex-snapshot

Structure and magnetic properties of FenGd clusters, n = 12 − 19

inferred← citeshttps://doi.org/10.2343/geochemj.gj23010openalex-snapshot

Nuclear volume isotope fractionation of europium and other lanthanide elements

inferred← citeshttps://doi.org/10.2343/geochemj.gj24019openalex-snapshot

Nuclear volume and mass dependent fractionation of cerium isotopes

inferred← citeshttps://doi.org/10.3390/computation9050058openalex-snapshot

Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of C82 Fullerenols

inferred← citeshttps://doi.org/10.3390/cryst12010012openalex-snapshot

The Crystal Structure Elucidation of a Tetrapeptide Analog of Somatostatin DOTA-Phe-D-Trp-Lys-Thr-OMe

inferred← citeshttps://doi.org/10.3390/molecules27227704openalex-snapshot

Synthesis and Characterisation of Novel Bis(diphenylphosphane oxide)methanidoytterbium(III) Complexes

Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.