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RESEARCH PAPER · Journal of Computational Chemistry · 2012

Extending Hirshfeld‐I to bulk and periodic materials

Danny E. P. Vanpoucke, Patrick Bultinck, Isabel Van Driessche

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Extending Hirshfeld‐I to bulk and periodic materialsOriginalHirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics96Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning39Improved Density Dependent Correction for the Description of London Dispersion Forces247New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties90DFT analysis of Li intercalation mechanisms in the Fe-phthalocyanine cathode of Li-ion batteries31Tetravalent Doping of CeO 2 : The Impact of Valence Electron Character on Group IV Dopant Influence44Modeling 1D structures on semiconductor surfaces: synergy of theory and experiment18Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning242Atomic charges for modeling metal–organic frameworks: Why and how59Deriving the Hirshfeld partitioning using distance metrics23Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles25Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms41Charge Equilibration Based on Atomic Ionization in Metal–Organic Frameworks46Convergence of Atomic Charges with the Size of the Enzymatic Environment23EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method21Electron density analysis of large (molecular and periodic) systems: A parallel implementation48Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches25Efficient algorithms for Hirshfeld-I charges15A Flexible Photoactive Titanium Metal–Organic Framework Based on a [TiIV3(μ3‐O)(O)2(COO)6] Cluster132A Flexible Photoactive Titanium Metal–Organic Framework Based on a [TiIV3(μ3‐O)(O)2(COO)6] Cluster19InfiniCharges: A tool for generating partial charges via the simultaneous fit of multiframe electrostatic potential (ESP) and total dipole fluctuations (TDF)5Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study229Recent development of atom‐pairwise van der waals corrections for density functional theory: From molecules to solids31Doping OF CeO 2 as a Tunable Buffer Layer fo Coated Superconductors: A Dft Study of Mechanical and Electronic Properties0Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals39Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology952Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials558First-Principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors122Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development254Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations25Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO216Domain overlap matrices from plane-wave-based methods of electronic structure calculation28Theory and Applications of Generalized Pipek–Mezey Wannier Functions46Comment on "Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development"0Linker Functionalization in MIL-47(V)‑R Metal–Organic Frameworks: Understanding the Electronic Structure16Core-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules3Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study18Geometrical distortions and charge transfer in munchnöne regio‐selectivity: A conceptual density functional study6Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes173A model of atoms in molecules based on potential acting on one electron in a molecule: I. Partition and atomic charges obtained from ab initio calculations18Discerning Chemical Pressure amidst Weak Potentials: Vibrational Modes and Dumbbell/Atom Substitution in Intermetallic Aluminides40Predicting partial atomic charges in siliceous zeolites12New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy28Reply to the ‘Comment on “Decoding real space bonding descriptors in valence bond language”’ by S. Shaik, P. Hiberty and D. Danovich, Phys. Chem. Chem. Phys. , 2019, 21, DOI: 10.1039/C8CP07225F1Vertical ferroelectric switching by in-plane sliding of two-dimensional bilayer WTe 283Atoms and bonds in molecules: Molecular radial energy densities3Can europium atoms form luminescent centres in diamond: A combined theoretical–experimental study36A partition function for atoms and bonds in molecules1Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials76Investigation of structural, electronic and magnetic properties of breathing metal–organic framework MIL-47(Mn): a first principles approach15Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules35Enhanced Bonding of Pentagon–Heptagon Defects in Graphene to Metal Surfaces: Insights from the Adsorption of Azulene and Naphthalene to Pt(111)32Influence of diamond crystal orientation on the interaction with biological matter31UV-Curable Biobased Polyacrylates Based on a Multifunctional Monomer Derived from Furfural29Two-dimensional hole gas formed at diamond surface by Al2O3/diamond interface engineering10Doping Modulation of the Charge Injection Barrier between a Covalent Organic Framework Monolayer and Graphene34Conceptual density functional theory based electronic structure principles284Substituent Effects on Electride Characteristics of Mg2(η5-C5H5)2: A Theoretical Study14Deep Eutectic Solvents as Nonflammable Electrolytes for Durable Sodium‐Ion Batteries36Basic Principles4An accurate computational model to study the Ag-doping effect on SrTiO39Atomistic simulations of ∑3 [110](111) grain boundary in diamond: Structure, stability, and properties7Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles17Interfacial Energy Level Modulation by Tuning the Electronic Character of Covalent Organic Frameworks: A Linker Functionalization Strategy13Atomic charges in molecules defined by molecular real space partition into atomic subspaces24Electronic Structure of Covalent Organic Frameworks COF66 and COF366: from Monomers to Two-Dimensional Framework2Hydration sphere structure of architectural molecules: Polyethylene glycol and polyoxymethylene oligomers13Ag doping effect on electronic and thermoelectric properties of SrTiO3 (0 0 1) surface6How to verify the precision of density-functional-theory implementations via reproducible and universal workflows5Effects of the surface-dependent properties on the morphological modeling of SrMoO4 nanoparticles14Self-Consistent Chemical Pressure Analysis: Resolving Atomic Packing Effects through the Iterative Partitioning of Space and Energy16How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites: Insights from ML Accelerated AIMD19How to verify the precision of density-functional-theory implementations via reproducible and universal workflows88Understanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experiments22Adsorption properties of N2O and NF3 on γ-Al2O3 (110) surface: A DFT study7Ionic liquids intercalation in titanium carbide MXenes : A first‐principles investigation3Ag-doped SrTiO3: Enhanced water splitting for hydrogen production13Theoretical Studies for Improving the Dispersion of Carbon Nanotubes in Caprolactam Polymers by Enhancing the Intermolecular Interactions with Functionalization: Implications for Reinforced Polymer Composites2Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities13Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals Interaction4The impact of strain on the GeV-color center in diamond8Ab initio simulations of color centers in diamond0Orbital-based bonding analysis in solids27Unveiling Electronic Properties of 2d Inorganic Biphenylene by Atomic Doping: First-Principles Calculations0No Boundaries and Naturally‐Defined Boundaries Obtained via the Electrostatic Potential5Enhanced Electrocatalytic Carbon Dioxide Reduction Activity via Local Charge Environment Regulation of Active Sites with Rational Functionalization7Revealing the electronic properties of 2D inorganic biphenylene via atomic doping: Insights from first-principles calculations3Improved selectivity of CH 4 /CO 2 within 1D channel of COFs realized by pore wall functionalization strategy3Fabrication and Photoluminescence Studies of Tin-Vacancy Centers in Chemical Vapor Deposition Diamond1On the role of hydroxide ions as the mediators of cathodic Cu corrosion0Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods4Multilayer ionic liquid structure and interaction on lithium metal: A density functional theory and Ab initio molecular dynamics study0Modeling the zero-phonon line of strained SnV centers in diamond; Including reflections on computational cost and accuracy0Fortuitous Error Attenuation in Hirshfeld Charges from Gaussian-Based Spherical Atomic Densities1Enhanced capture of SF6 decomposition gases by doped Cu2N monolayers: Insights from first-principles calculations0Adsorption and sensing behavior of CH4 and NO on pristine and doped inorganic biphenylene monolayer0

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  1. Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

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  2. Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning

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  3. Improved Density Dependent Correction for the Description of London Dispersion Forces

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  4. New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties

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  5. DFT analysis of Li intercalation mechanisms in the Fe-phthalocyanine cathode of Li-ion batteries

    Physical Chemistry Chemical Physics · 2013-11-04

    Guadalupe Ramos‐Sánchez, Alejandro Callejas-Tovar, Lawrence G. Scanlon, Perla B. Balbuena

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  6. Tetravalent Doping of CeO 2 : The Impact of Valence Electron Character on Group IV Dopant Influence

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  7. Modeling 1D structures on semiconductor surfaces: synergy of theory and experiment

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  8. Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

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  9. Atomic charges for modeling metal–organic frameworks: Why and how

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  10. Deriving the Hirshfeld partitioning using distance metrics

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  11. Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

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  12. Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

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  13. Charge Equilibration Based on Atomic Ionization in Metal–Organic Frameworks

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  14. Convergence of Atomic Charges with the Size of the Enzymatic Environment

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  15. EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method

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  16. Electron density analysis of large (molecular and periodic) systems: A parallel implementation

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  17. Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches

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  18. Efficient algorithms for Hirshfeld-I charges

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  19. A Flexible Photoactive Titanium Metal–Organic Framework Based on a [TiIV3(μ3‐O)(O)2(COO)6] Cluster

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  20. A Flexible Photoactive Titanium Metal–Organic Framework Based on a [TiIV3(μ3‐O)(O)2(COO)6] Cluster

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  21. InfiniCharges: A tool for generating partial charges via the simultaneous fit of multiframe electrostatic potential (ESP) and total dipole fluctuations (TDF)

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  22. Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study

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  23. Recent development of atom‐pairwise van der waals corrections for density functional theory: From molecules to solids

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  24. Doping OF CeO 2 as a Tunable Buffer Layer fo Coated Superconductors: A Dft Study of Mechanical and Electronic Properties

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  30. Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

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  31. Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO2

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  34. Comment on "Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development"

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  35. Linker Functionalization in MIL-47(V)‑R Metal–Organic Frameworks: Understanding the Electronic Structure

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  42. Predicting partial atomic charges in siliceous zeolites

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  44. Reply to the ‘Comment on “Decoding real space bonding descriptors in valence bond language”’ by S. Shaik, P. Hiberty and D. Danovich, Phys. Chem. Chem. Phys. , 2019, 21, DOI: 10.1039/C8CP07225F

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  45. Vertical ferroelectric switching by in-plane sliding of two-dimensional bilayer WTe 2

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  46. Atoms and bonds in molecules: Molecular radial energy densities

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  47. Can europium atoms form luminescent centres in diamond: A combined theoretical–experimental study

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  48. A partition function for atoms and bonds in molecules

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  49. Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

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  50. Investigation of structural, electronic and magnetic properties of breathing metal–organic framework MIL-47(Mn): a first principles approach

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