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RESEARCH PAPER · Journal of the American Chemical Society · 2019

Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression

Martin Rahm, Roberto Cammi, N. W. Ashcroft, Roald Hoffmann

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Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under CompressionOriginalIron–magnesium compounds under high pressure13Pressure-induced new chemistry*18Nickel Hydrides under High Pressure4Quantum Chemical Modeling of Pressure‐Induced Spin Crossover in Octahedral Metal‐Ligand Complexes20Generalized Stress-Redox Equivalence: A Chemical Link between Pressure and Electronegativity in Inorganic Crystals22Electronegativity principles in metal oxides based supercapacitors18Physical origin of chemical periodicities in the system of elements35Unconventional stable stoichiometry of vanadium peroxide12Does Pressure Break Mirror‐Image Symmetry? A Perspective and New Insights2High pressure effects on the excitation spectra and dipole properties of Li, Be+, and B2+ atoms under confinement11Atoms and molecules in soft confinement potentials43Exploring the Limits of Transition‐Metal Fluorination at High Pressures30Exploring the Limits of Transition‐Metal Fluorination at High Pressures1Prediction of Novel Tin Nitride SnxNy Phases Under Pressure30Recent Advances and Applications of Inorganic Electrides83Finite Systems under Pressure: Assessing Volume Definition Models from Parallel-Tempering Monte Carlo Simulations6Evaluation of Electronegativity Scales35Pressure-induced decomposition of binary lanthanum intermetallic compounds19Varying Electronic Configurations in Compressed Atoms: From the Role of the Spatial Extension of Atomic Orbitals to the Change of Electronic Configuration as an Isobaric Transformation18The periodic table and the physics that drives it102Extending electronegativities to superheavy Main Group atoms3Molecular and atomic adsorptions of hydrogen, oxygen, and nitrogen on defective carbon nanotubes: A first-principles study23High pressure crystal structures of orthovanadates and their properties46A Mechanochemical Model for the Simulation of Molecules and Molecular Crystals Under Hydrostatic Pressure2Recent attempts to change the periodic table21High-pressure synthesis of a novel compound in Mg–Y system13Non‐Bonded Radii of the Atoms Under Compression36Chemistry under high pressure239A mechanochemical model for the simulation of molecules and molecular crystals under hydrostatic pressure36Confining and compressing the atom44Nonempirical Definition of the Mendeleev Numbers: Organizing the Chemical Space30Editorial: Celebrating the International Year of the Periodic Table: Beyond Mendeleev 1501Chemist versus Machine: Traditional Knowledge versus Machine Learning Techniques80Underlying mechanism of charge transfer in Li-doped MgH16 at high pressure16Modeling Molecules Under Pressure with Gaussian Potentials0Radical pair formation due to compression-induced electron transfer in crystals of energetic salts5Modeling Molecules under Pressure with Gaussian Potentials34Prediction of Stable Ground-State Binary Sodium–Potassium Interalkalis under High Pressures8Computationally Directed Discovery of MoBi226Crystal structures and superconductivity of lithium and fluorine implanted gold hydrides under high pressures7On the analytical evaluation of the pressure for the extreme-pressure polarizable continuum model (XP-PCM), with application to atoms5Relating atomic energy, radius and electronegativity through compression39Understanding Periodic and Non-periodic Chemistry in Periodic Tables43Mixed-valence state and structure changes of EuH (x = 2 and 2 < x ≤ 3) under high-pressure H2 atmosphere3Experimental Quantum Chemistry: A Hammett‐inspired Fingerprinting of Substituent Effects12Interplay of Anionic Quasi-Atoms and Interstitial Point Defects in Electrides: Abnormal Interstice Occupation and Colossal Charge State of Point Defects in Dense fcc-Lithium24Diverse densest binary sphere packings and phase diagram19Strong correlation between bonding network and critical temperature in hydrogen-based superconductors2X-ray Free Electron Laser-Induced Synthesis of ε-Iron Nitride at High Pressures21Many-electron atom confinement by a penetrable prolate spheroidal cavity3A theoretical probe into the effects of material and operational variables on water purification with zeolite membranes25Highs and Lows of Bond Lengths: Is There Any Limit?31Highs and Lows of Bond Lengths: Is There Any Limit?13Ba with Unusual Oxidation States in Ba Chalcogenides under Pressure25Rules of formation of H–C–N–O compounds at high pressure and the fates of planetary ices38Pressure-Enriched Chemistry of Pt: Prediction and Synthesis of Dense Sodium Platinides5Atoms and molecules confined inside C609First principles study of dense and metallic nitric sulfur hydrides4Electron-Deficient-Type Electride Ca5Pb3: Extension of Electride Chemical Space51A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach18Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model7Realization of an Ideal Cairo Tessellation in Nickel Diazenide NiN 2 : High-Pressure Route to Pentagonal 2D Materials114Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors117Electrical Resistivity of Cu and Au at High Pressure above 5 GPa: Implications for the Constant Electrical Resistivity Theory along the Melting Curve of the Simple Metals16In‐Situ Electronegativity and the Bridging of Chemical Bonding Concepts17A Rare-Earth Metal Retrospective to Stimulate All Fields98Environmental modifications of atomic properties: The ground and 1s2p excited states of compressed helium6Electronegativity under Confinement6Design and synthesis of clathrate LaB8 with superconductivity33Atomic electronegativity based on hardness and floating spherical gaussian orbital approach14Pressure-stabilized hexafluorides of first-row transition metals7Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms16Putting xenon and nitrogen under pressure: towards new layered and two-dimensional nitrogen allotropes with crown ether-like nanopores23A Physical Expression of Electrons in Density Functional Theory0Formation of twelve-fold iodine coordination at high pressure49From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function44Electronegativity and chemical hardness of elements under pressure106Materials under high pressure: a chemical perspective30The second derivative of the electronic energy with respect to the compression scaling factor in the XP‐PCM model: Theory and applications to compression response functions of atoms8Low-Pressure Electrochemical Synthesis of Complex High-Pressure Superconducting Superhydrides15Confined helium, density dependence of the inelastic electron and photon scattering cross-sections and the optical oscillator strength4Compression Produces a Square-Planar Iron Tetracarbonyl8Electronegativity at the Shock Front3Synthesis of the Candidate Topological Compound Ni3Pb26Pressure-induced YSe3 and Y3Se with charming structures and properties4Electronegativity Equilibration33Studying and exploring potential energy surfaces of compressed molecules: A fresh theory from the extreme pressure polarizable continuum model13Multipole polarizabilities of spherically confined hydrogen atom and positronium in screened Coulomb potential6Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides18Stabilization of superconductive La–Y alloy superhydride with Tc above 90 K at megabar pressure38X-ray diffraction methods for high-pressure solid-state synthesis1Crystalline aluminum silicides with electride state and superconductivity under high pressure13Electride Formation in Ba–P System and the Unexpected Structure Transition of Electrides under Pressure10The Exotically Stoichiometric Compounds and Superconductivity of Lithium–Copper Systems under High Pressure2Crystal chemistry at high pressure3Pressure-Induced Electride States in Intermetallic BaMg2 Compounds10Giant enhancement of superconducting critical temperature in substitutional alloy (La,Ce)H9132Crystal Structures and Electronic Properties of BaAu Compound under High Pressure1Prediction of quaternary hydrides based on densest ternary sphere packings4Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study8Compressed hydrogen atoms confined within generic boxes11RETRACTED: Analysis and study of the migration pattern of microplastic particles in saturated porous media pavement9HeH+ under Spatial Confinement4Novel high-pressure phases of nitrogen-rich Y–N compounds8Emergent superconductivity in TaO 3 at high pressures6Experimental quantum chemistry and chemical reactivity0Fine structure in atomic spectra: electron spin and energy1Potential rules for stable transition metal hexafluorides with high oxidation states under high pressures4Revisiting the generalized pseudospectral method: Energy degeneracies, radial expectation values, and Schwarz ‐like inequalities of the shell‐confined atom5A Density Functional Theory for the Average Electron Energy12Charge density redistribution with pressure in a zeolite framework6The Atom at the Heart of Physics1The Promise and Challenge of High Pressure Macromolecular Crystallography6Electron transfer rules of minerals under pressure informed by machine learning39Variation of Atomic Radii as a Function of Pressure: A Theoretical Study1Solute − solvent repulsion effects on the absorption spectra of anthracene in n-hexane investigated under high pressure5Mapping superconductivity in high-pressure hydrides: The Superhydra project24Synthesis, characterization of chitosan-trithiocyanuric and its removal mechanism of Cr(VI) and Pb(II) from wastewater25Emergence of diverse lanthanum fluorides under high pressure: From insulators to half-metals and superconductors3Pressure-Dependent Crystal Radii6Theoretical study on the bonding and extraction properties of actinide (III) ions by 3,3′-sulfonyldithiophene, an O-donor ligand based on tetrahedral bonding S center1Discovery of quasi-six-coordinated layered phase of PBr3 at high temperature and pressure3In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science99Stabilization Of The CN35− Anion In Recoverable High‐pressure Ln3O2(CN3) (Ln=La, Eu, Gd, Tb, Ho, Yb) Oxoguanidinates19Stabilization Of The CN35− Anion In Recoverable High‐pressure Ln3O2(CN3) (Ln=La, Eu, Gd, Tb, Ho, Yb) Oxoguanidinates2High-pressure reactions between the pnictogens: the rediscovery of BiN10Dinitrogen bonding induced metal-semiconductor transition leading to ultrastiffening in boron subnitride6Superconductivity in dense scandium-based phosphides10High-pressure stabilization of open–shell bromine fluorides0Pressure Induced Alteration and Stabilization of Intermolecular Stacking in Square‐planar Osmium tetracarbonyl5High‐pressure and high‐temperature synthesis of crystalline Sb3N513High‐pressure and high‐temperature synthesis of crystalline Sb3N51Reverse charge transfer and decomposition in Ca–Te compounds under high pressure19Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT6Theoretical Study on the Structures and Electronic Properties of Tungsten Fluorides at High Pressures2Systematics of Crystalline Oxide and Framework Compression4Quantifying Atomic Volume, Partial Charge, and Electronegativity in Condensed Phases9Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime18Activation volume and quantum tunneling in the hydrogen transfer reaction between methyl radical and methane: A first computational study3Discovery of eight-coordinated layered phase of SbBr3 under high pressure7Stabilization of N6 and N8 anionic units and 2D polynitrogen layers in high-pressure scandium polynitrides30Two-dimensional alkali auride bimetallene semiconductors6Pressure Induces Six‐fold Coordination for the Lighter Pnictides Phosphorus and Arsenic Triiodide3Stability, Chemical Bonding, and Electron Lone Pair Localization in AsN at High Pressure by Density Functional Theory Calculations3High- T c superconductivity in squeezed cubic CSe H 6 and C 2 Te H 8 ternary polyhydrides16Structural Phase Transition and Decomposition of XeF2 under High Pressure and Its Formation of Xe–Xe Covalent Bonds4High-pressure dysprosium carbides containing carbon dimers, trimers, chains, and ribbons7Emerging techniques for the trace elemental analysis of plants and food-based extracts: A comprehensive review38Atomic and electronic structures of Ni64Zr36 metallic glass under high pressure1Unexpected Ag-H bond in the predictive silver hydride phase under high pressure3

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  5. Generalized Stress-Redox Equivalence: A Chemical Link between Pressure and Electronegativity in Inorganic Crystals

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