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Configuration Energies of the d-Block Elements

https://doi.org/10.1021/ja9928677
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inferredcites →https://doi.org/10.1002/qua.560490315openalex-snapshot
Chemistry and electronegativity
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Nonintegral Occupation Numbers in Transition Atoms in Crystals
inferredcites →https://doi.org/10.6028/nbs.nsrds.60openalex-snapshot
Atomic energy levels - the rare-earth elements :

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inferred← citeshttps://doi.org/10.1016/j.matdes.2015.06.072openalex-snapshot
Phase composition and solid solution strengthening effect in TiZrNbMoV high-entropy alloys
inferred← citeshttps://doi.org/10.1016/j.matdes.2023.111994openalex-snapshot
Crystalline or amorphous? A critical evaluation of phenomenological phase selection rules
inferred← citeshttps://doi.org/10.1016/j.matpr.2021.01.079openalex-snapshot
Phase composition prediction of Al-Co-Cr-Fe-Ni high entropy alloy system based on thermodynamic and electronic properties calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.11.059openalex-snapshot
A K-edge P XANES study of phosphorus compounds in solution
inferred← citeshttps://doi.org/10.1016/j.msea.2022.143144openalex-snapshot
Deformation mechanisms in crystalline-amorphous high-entropy composite multilayers
inferred← citeshttps://doi.org/10.1016/j.msea.2022.144220openalex-snapshot
A novel high-entropy alloy with multi-strengthening mechanisms: Activation of TRIP effect in C-doped high-entropy alloy
inferred← citeshttps://doi.org/10.1016/j.msea.2024.147610openalex-snapshot
Laser directed energy deposited Al0.8Nb0.5Ti2V2Zr0.5 lightweight refractory high entropy alloy: Regionalization of microstructure characteristics and strengthening mechanisms
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2022.103138openalex-snapshot
Predicting the property contour-map and optimum composition of Cu-Co-Si alloys via machine learning
inferred← citeshttps://doi.org/10.1016/j.nucengdes.2025.114050openalex-snapshot
Design of novel refractory equiatomic multi-principal elemental alloys based on Mo-Nb-Ti system for Gen IV reactor applications
inferred← citeshttps://doi.org/10.1016/j.oregeorev.2025.107026openalex-snapshot
The occurrence of Sn in the Shizhuyuan W-Sn polymetallic skarn-greisen deposit: Insights into the magmatic-hydrothermal Sn mineralization process
inferred← citeshttps://doi.org/10.1016/j.solidstatesciences.2006.02.054openalex-snapshot
Crystal structure and thermal evolution of inedite α-Zr2O(PO4)2 and α-Hf2O(PO4)2
inferred← citeshttps://doi.org/10.1016/j.trechm.2019.08.004openalex-snapshot
Mechanisms of Nickel-Catalyzed Cross-Coupling Reactions
inferred← citeshttps://doi.org/10.1016/s0009-2614(02)00919-3openalex-snapshot
Configuration irregularities: deviations from the Madelung rule and inversion of orbital energy levels
inferred← citeshttps://doi.org/10.1016/s0021-9797(03)00093-6openalex-snapshot
Calculation of surface enthalpy of solids from an ab initio electronegativity based model: case of ice
inferred← citeshttps://doi.org/10.1016/s1380-7323(07)80009-4openalex-snapshot
Chapter 8 The average local ionization energy: concepts and applications
inferred← citeshttps://doi.org/10.1016/s1573-4285(04)80039-5openalex-snapshot
Phenomenology of Water Adsorption at Clay Surfaces
inferred← citeshttps://doi.org/10.1021/acs.accounts.0c00032openalex-snapshot
Mechanisms of Nickel-Catalyzed Coupling Reactions and Applications in Alkene Functionalization
inferred← citeshttps://doi.org/10.1021/acs.accounts.5c00205openalex-snapshot
Catalytic 1,2-Radical Acyloxy Migration: A Strategy to Access Novel Chemical Space and Reaction Profiles
inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c02139openalex-snapshot
Computational Prediction of Boron-Based MAX Phases and MXene Derivatives
inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c00425openalex-snapshot
Bonding Analyses in the Broad Realm of Intermetallics: Understanding the Role of Chemical Bonding in the Design of Novel Materials
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6c01018openalex-snapshot
Understanding the Thermodynamic Stability of Mo1− y W y B4. x Solid Solutions with the Superhard WB4.2 Crystal Structure
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00958openalex-snapshot
Nitrogen Fixation via Splitting into Nitrido Complexes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.7b00430openalex-snapshot
Surface-Plasmon-Driven Hot Electron Photochemistry
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c02052openalex-snapshot
Antiferromagnetic Exchange and Metal–Metal Bonding in Roussin’s Black Sulfur and Selenium Salts
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c04647openalex-snapshot
Ahead by a Century: Discovery of Laves Phases Assisted by Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c01280openalex-snapshot
On Chemical Bonding in ht-Ga3Rh and Its Effect on Structural Organization and Thermoelectric Behavior
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b00829openalex-snapshot
Homolytic N–H Activation of Ammonia: Hydrogen Transfer of Parent Iridium Ammine, Amide, Imide, and Nitride Species
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c03292openalex-snapshot
Bonding Effect of Partial Valence Band Depletion in Metallic [ZnSi] Layers of Li2[ZnSi] and a Comparison to “White Graphene” h-BN
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c05115openalex-snapshot
On Electronegativities of the Rare-Earth Elements Based on Relative Valence Electron Binding Energies
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c01438openalex-snapshot
Electronegativities Based on Relative Valence Electron Binding Energies (ReVEBE)─Part II: Main Group and Transition Metal Elements
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00442openalex-snapshot
Enhanced Fe-Centered Redox Flexibility in Fe–Ti Heterobimetallic Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01373openalex-snapshot
Pseudopotentials, an Overlooked Source and Remedy of DFT Errors
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c01281openalex-snapshot
Photoelectron Imaging Spectroscopy and Density Functional Theory Calculations of Al-Doped Silver Cluster Anions: Ag n Al – ( n = 4–17)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c04541openalex-snapshot
Mixed-Anion Control of C–H Bond Activation of Methane on the IrO2Surface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c09369openalex-snapshot
Effect of Ligand on the Electronic State of Gold in Ligand-Protected Gold Clusters Elucidated by X-ray Absorption Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c10907openalex-snapshot
Electronic Origin of Catalytic Activity of TiH 2 for Ammonia Synthesis
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c04523openalex-snapshot
Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y 3 (Al x Ga 1– x ) 5 O 12 (YAGG) and Lu 3 (Al x Ga 1– x ) 5 O 12 (LuAGG). A Semiempirical Approach
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c04656openalex-snapshot
Adsorption Site Preference Determined by Triangular Topology: Application of the Method of Moments to Transition Metal Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c05100openalex-snapshot
Band Alignments, Electronic Structure, and Core-Level Spectra of Bulk Molybdenum Dichalcogenides (MoS 2 , MoSe 2 , and MoTe 2 )
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c08309openalex-snapshot
Metal–Support Interaction from Single Atoms to Single Clusters on the Fully Dehydrated Silica Surface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b03184openalex-snapshot
Adsorption and Activation of Methane on the (110) Surface of Rutile-type Metal Dioxides
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c00538openalex-snapshot
Probing Superatomic Orbitals of Sc-Doped and Undoped Silver Cluster Anions via Photoelectron Angular Anisotropy
inferred← citeshttps://doi.org/10.1021/acs.langmuir.6c03360openalex-snapshot
Theoretical Insights into Transition Metal Dimers Supported on N-Doped Black Phosphorus as Efficient Electrocatalysts for CO2 Reduction Reaction: Stability, Activity, and Mechanism
inferred← citeshttps://doi.org/10.1021/acs.organomet.2c00032openalex-snapshot
Recent Advances in C(sp3)–C(sp3) Cross-Coupling Chemistry: A Dominant Performance of Nickel Catalysts
inferred← citeshttps://doi.org/10.1021/acsami.1c06138openalex-snapshot
Magneto-Ionics in Single-Layer Transition Metal Nitrides
inferred← citeshttps://doi.org/10.1021/acsami.7b14208openalex-snapshot
Core Levels, Band Alignments, and Valence-Band States in CuSbS 2 for Solar Cell Applications
inferred← citeshttps://doi.org/10.1021/acsami.9b04268openalex-snapshot
Band Alignments, Band Gap, Core Levels, and Valence Band States in Cu 3 BiS 3 for Photovoltaics
inferred← citeshttps://doi.org/10.1021/acscatal.0c03334openalex-snapshot
Activation of C–O and C–N Bonds Using Non-Precious-Metal Catalysis
inferred← citeshttps://doi.org/10.1021/acscatal.1c04705openalex-snapshot
Nickel and Palladium Catalysis: Stronger Demand than Ever
inferred← citeshttps://doi.org/10.1021/acscatal.3c02315openalex-snapshot
Data-Driven Discovery of Transition Metal Dichalcogenide-Based Z-Scheme Photocatalytic Heterostructures
inferred← citeshttps://doi.org/10.1021/acsenergylett.0c00642openalex-snapshot
Electron Density Modulation of Metallic MoO 2 by Ni Doping to Produce Excellent Hydrogen Evolution and Oxidation Activities in Acid
inferred← citeshttps://doi.org/10.1021/acsmaterialslett.4c01340openalex-snapshot
Achieving Stable Alkaline Zinc–Iron Flow Batteries by Constructing a Dense Cu@Cu 6 Sn 5 Nanoparticle Functional Layer
inferred← citeshttps://doi.org/10.1021/acsomega.0c00256openalex-snapshot
Averaged Scale in Electronegativity Joined to Physicochemical Perturbations. Consequences of Periodicity
inferred← citeshttps://doi.org/10.1021/acsomega.0c00257openalex-snapshot
Relationship between the Atomic Structure and Electrochemistry. 1. Electric Force, Standard Reduction Potential E °, and Standard Reaction Gibbs Free Energy Δ G °
inferred← citeshttps://doi.org/10.1021/acsomega.4c02636openalex-snapshot
Playing Catch with Electrons: A Dynamic Metaphor for Chemical Bonding with an Extension of the Tunneling Model to Gas-Phase Molecules
inferred← citeshttps://doi.org/10.1021/acssuschemeng.1c06266openalex-snapshot
Influence of Promoters (Fe, Mo, W) on the Structural and Catalytic Properties of Ni/BEA for Guaiacol Hydrodeoxygenation
inferred← citeshttps://doi.org/10.1021/am405579hopenalex-snapshot
Chemical and Structural Indicators for Large Redox Potentials in Fe-Based Positive Electrode Materials
inferred← citeshttps://doi.org/10.1021/cm0526415openalex-snapshot
Intergrowth Compounds in the Zn-Rich Zn−Pd System: Toward 1D Quasicrystal Approximants
inferred← citeshttps://doi.org/10.1021/ct1006554openalex-snapshot
Average Local Ionization Energies as a Route to Intrinsic Atomic Electronegativities
inferred← citeshttps://doi.org/10.1021/ic0496931openalex-snapshot
Red Shifting Due to Nonplanarity in Alkylporphyrins: Solid-State Polarized UV−Vis Spectra and ZINDO Calculations of Two Nickel(II)octaethylporphyrins
inferred← citeshttps://doi.org/10.1021/ic0616380openalex-snapshot
Atomic Distributions in the γ-Brass Structure of the Cu−Zn System: A Structural and Theoretical Study
inferred← citeshttps://doi.org/10.1021/ic402596uopenalex-snapshot
Optoelectronic Tuning of Organoborylazadipyrromethenes via Effective Electronegativity at the Metalloid Center
inferred← citeshttps://doi.org/10.1021/ic500657eopenalex-snapshot
Homoleptic Nickel(II) Complexes of Redox-Tunable Pincer-type Ligands
inferred← citeshttps://doi.org/10.1021/ja0156136openalex-snapshot
Molecular Recognition of Titanium(IV) Alkoxides by 2,6-Bis(hydroxymethyl)-p-cresol in the Crystal Engineering of Hybrid Organic−Inorganic Networks
inferred← citeshttps://doi.org/10.1021/jacs.0c03957openalex-snapshot
Covalent vs Charge-Shift Nature of the Metal–Metal Bond in Transition Metal Complexes: A Unified Understanding
inferred← citeshttps://doi.org/10.1021/jacs.4c08960openalex-snapshot
Mixed-Metal Alloying in Hybrid Bronzes
inferred← citeshttps://doi.org/10.1021/jacs.7b04456openalex-snapshot
Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds
inferred← citeshttps://doi.org/10.1021/jacs.8b10246openalex-snapshot
Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy
inferred← citeshttps://doi.org/10.1021/jacs.9b03215openalex-snapshot
SO2-Induced Selectivity Change in CO2 Electroreduction
inferred← citeshttps://doi.org/10.1021/jp809406popenalex-snapshot
Average Local Ionization Energies in the Hartree−Fock and Kohn−Sham Theories
inferred← citeshttps://doi.org/10.1021/jp911873jopenalex-snapshot
Enhanced p-Type Conductivity of ZnTe Nanoribbons by Nitrogen Doping
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