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

1993/04/01 by Axel D. Becke · 1 voice · 716 citations
Physics and Astronomy · Chemical Engineering · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Catalysis and Oxidation Reactions

paper · doi:10.1063/1.464913

Abstract

Despite the remarkable thermochemical accuracy of Kohn–Sham density-functional theories with gradient corrections for exchange-correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe that further improvements are unlikely unless exact-exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange-correlation functional containing local-spin-density, gradient, and exact-exchange terms is tested on 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total atomic energies of first- and second-row systems. This functional performs significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.

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• Three Conformations of Polyglutamic Acid Monitored by Vibrational Optical Activity
• Multivalent ligands regulate dimensional engineering for inverted perovskite solar modules
• QSAR-Guided and Fragment-Based Drug Design of Monoterpenoid Inhibitors Targeting Ebola Virus Glycoprotein
• Permeation of Low-Z Atoms through Carbon Sheets: Density Functional Theory Study on Energy Barriers and Deformation Effects
• Tuning the quantum chemical properties of flavinsvia modification at C8
• Interaction of chitosan and chitin with Ni, Cu and Zn ions: A computational study
• On-the-Fly Fine-Tuning of Foundational Neural Network Potentials: A Bayesian Neural Network Approach
• Molecular Mechanisms of Polymer Crosslinking via Thermal Activation
• Ionic photofragmentation cross sections of the HS+ H2S+ and HCl+ molecular ions near the 2p threshold
• Tuning plasmon excitations in pure and transition metal-doped arrays of noble metal nanochains
• Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT
• Black-Box Simulations of Anharmonic Vibrational Chiroptical Spectra: Problems with Property Third Derivatives and the Solvent
• Preparation of a neutral nitrogen allotrope hexanitrogen C2h-N6
• Circular dichroism in the photoelectron angular distribution of achiral molecules
• Graph Convolutional Neural Network-Enabled Frontier Molecular Orbital Prediction: A Case Study with Neurotransmitters and Antidepressants
• Synthesis, characterization, crystal structure, DFT study, antimicrobial and anticancer activities of a novel Cu(II) complex derived from N-(furan-2-ylmethyl)-1 (5-methyl-1H-pyrazol-3-yl)methanimine
• Functionalized Calix[4]Nanocones
• Threading a Linear Molecule Through a Macrocycle Thanks to Boron: Optical Properties of the Threaded Species and Synthesis of a Rotaxane
• Illuminating the mechanistic impacts of an Fe-quaterpyridine functionalized crystalline poly(triazine imide) semiconductor for photocatalytic CO 2 reduction
• Heterogeneous nucleation of oxygen on silicon: Hydroxyl-mediated interdimer coupling onSi(100)−(2×1)
• High level theoretical study of the structure and rotational barriers of trans-stilbene
• Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene
• Antiadhesive glycoconjugate metal complexes targeting pathogens Pseudomonas aeruginosa and Candida albicans
• Soranjidiol as a photosensitizer: Mechanistic insights into its photochemistry and photoinduced tautomerization
• π‐Electron Donation at the Sulfoximidoyl Nitrogen Atom
• The mechanism behind the oxidase activity of cellulose-active AA10 lytic polysaccharide monooxygenases
• Photoelectron spectra and electronic structure of boron dipropyl imidoylamidinates
• Photoelectron spectra and electronic structure of aza-boron-dipyridomethene derivatives
• Nanothermometer based on intensity variation and emission lifetime of europium(III) benzoylacetonate complex
• A theoretical study of the 77Se NMR and vibrational spectroscopic properties of SenS8n ring molecules
• Plasmon excitations in mixed metallic nanoarrays
• Calculated ionization energies, orbital eigenvalues (HOMO), and related QSAR descriptors of organic molecules: a set of 61 experimental values enables elimination of systematic errors and provides realistic error estimates
• Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
• The Role of Exact Conditions in TDDFT
• New Complexes of Methyldiphenylphosphonium Cyclopentadienylide, Representative of a Class of Ligands Heretofore Much Neglected
• Theoretical evaluation of decay mode of ^229m Th in solid samples
• Spin symmetry breaking in the translation-invariant Hartree-Fock electron gas
• Efficient dye-sensitized solar cells based on concerted companion dyes: Systematic optimization of thiophene units in the organic dye components
• The Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems
• Anti-HCV, nucleotide inhibitors, repurposing against COVID-19
• A sparse-sampling approach for the fast computation of matrices: application to molecular vibrations
• Orbital-resolved imaging of coherent femtosecond exciton dynamics in coupled molecules
• End-to-End Differentiable Learning of a Single Functional for DFT and Linear-Response TDDFT
• Taming a silent killer: uncovering the role of excited states and uncoordinated selenium moieties in the CO photorelease mechanism of manganese( i ) carbonyl compounds
• Mechanistic insights into Ni–Al co-catalyzed alkyne carbophosphination enabled by C–P bond activation
• Aromaticity switch of borabenzene: from aromatic when free or weakly aromatic when fused to 2D PAHs to non-aromatic when fused to 3D carboranes
• A molecular electron density theory investigation of the mechanism of intramolecular [3+2] cycloaddition (32CA) with the participation of nitrile N -oxide and ethene molecular segments
• A Benchmark for Quantum Chemistry Relaxations via Machine Learning Interatomic Potentials
• Computing localized representations of the kohn-sham subspace via randomization and refinement
• Anharmonic force fields and thermodynamic functions using density functional theory
• In situ fabricated Au/PEI@ErGO electrochemical sensor for the simultaneous determination of baicalin and baicalein: A combined experimental and DFT study
• Computational study of geometry, electronic structure and low-lying excited states of linear T-graphene quantum dots
• Optically Addressing Circularly-Polarized Vibrations in Molecules
• Computational prediction of vibrational spectra of normal and modified DNA nucleobases
• Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid TDDFT
• A many-body characterization of the fundamental gap in monolayer CrI₃
• Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
• Accurate and scalable exchange-correlation with deep learning
• Syntheses, Crystal Structures and Thermal Behavior of Five New Complexes Containing 2, 4, 6‐Trifluorobenzoate as Ligand
• On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters
• Neutral Silylyne Complex of Molybdenum: Synthesis, Properties, and Access to Silaiminoacyl Complexes via [2+3] Cycloaddition
• Halogen bonding: the σ-hole
• Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional study
• Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation
• 2D Copper(II) Complex Built from N-Methyl-1,3-diamino-2-propanolate and Azide Ligands: Structure, Magnetic, and DFT Studies
• Mechanisms of Cu/DMAP-cocatalyzed and DMAP-catalyzed C–N decarboxylative cross-coupling reactions
• N‐Heterocyclic Carbenes: A Benchmark Study on their Singlet–Triplet Energy Gap as a Critical Molecular Descriptor
• Activation and electrochemical reduction of carbon dioxide by transition metal atom-doped copper clusters
• Yellow and red polymorphic co-crystals of phenyl-substituted pyrazinacene and naphthalene via π-hole⋯π interactions
• Mechanism of formation of chiral allyl SCF 3 compounds via selenium-catalyzed sulfenofunctionalization of allylboronic acids
• Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning
• Product release and substrate entry of aldehyde deformylating oxygenase revealed by molecular dynamics simulations
• Transcorrelated Theory for Transition Metal Atoms
• Probing Laser-induced Microenvironment Changes in Room Temperature Ionic Liquids
• Electron enrichment of zigzag edges of armchair-oriented graphene nano-ribbons increases their stability and induces pinning of Fermi level
• Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard-Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles
• Generalized gradient approximation for the exchange-correlation hole of a many-electron system
• Elucidating the mechanism of reactive uptake of N₂O₅ in aqueous aerosol
• Molecular structure, vibrational, photophysical and nonlinear optical properties of L-threoninium picrate: A first-principles study
• Electrochemical Water Oxidation and Stereoselective Oxygen Atom Transfer Mediated by a Copper Complex
• Complexation of the thallium cation with nonactin: an experimental and theoretical study
• Inverse Design of Conjugated Polymers from Computed Electronic Structure Properties: Model Chemistries of Polythiophenes
• Single Molecule Ferroelectrics via Conformational Inversion: An Electronic Structure Investigation
• Self-consistent calculation of localized orbital scaling correction for correct electron densities and energy level alignment in density functional theory
• Calculation of chemical reaction energies using the AM05 density functional
• Halo-heterocyclization of butenyl(prenyl)thioethers of 4,5-diphenyl-1,2,4-triazol-3-thiole into triazolo[5,1-b] [1,3]thiazinium systems: experimental and theoretical evolution
• A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User*
• PropMolFlow: Property-Guided Molecule Generation with Geometry-Complete Flow Matching
• The role of the basis set: Assessing density functional theory
• Structural Decomposition of UV--Visible Spectral Variation: Azobenzene in Ethanol Solution
• Truncated Variational Hamiltonian Ansatz: efficient quantum circuit design for quantum chemistry and material science
• Raman and SERS study of metoclopramide at different pH values
• Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride
• Noncollinear Spin-Flip TDDFT for Potential Energy Surface Crossings: Conical Intersections and Spin Crossings
• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
• Gated Graph Recursive Neural Networks for Molecular Property Prediction
• Gallium chloride phthalocyanines possessing 4‐(trifluoromethoxy)phenoxy units: Synthesis, characterization, and photophysicochemical investigations
• How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods
• Astatine Standard Redox Potentials and Speciation in Acidic Medium
• Using molecular similarity to construct accurate semiempirical electronic structure theories
• Computational investigation of the binding mode of bis(hydroxylphenyl)arenes in 17β-HSD1: molecular dynamics simulations, MM-PBSA free energy calculations, and molecular electrostatic potential maps
• Solvers for \O (N) Electronic Structure in the Strong Scaling\n Limit
• How to make electrons avoid each other: a nonlocal radius for strong correlation
• How can polyoxometalates have phosphodiesterase Activity? Unravelling the catalytic effect of heptamolybdate in the hydrolysis of phosphodiester models
• Molecular dynamics simulations of Nafion and sulfonated polyether sulfone membranes. I. Effect of hydration on aqueous phase structure
• Systematic characterization on electronic structures and spectra for a series of complexes, M(IDB)Cl2 (M = Mn, Fe, Co, Ni, Cu and Zn): a theoretical study
• Theoretical Insight into the C−C Coupling Reactions of the Vinyl, Phenyl, Ethynyl, and Methyl Complexes of Palladium and Platinum
• On the Development of Descriptor-Based Machine Learning Models for Thermodynamic Properties: Part 2—Applicability Domain and Outliers
• Mechanistic Interrogation of Photochemical Nickel-Catalyzed Tetrahydrofuran Arylation Leveraging Enantioinduction Data
• Selective and Efficient Light-Driven CO2 Reduction to CO with a Heptacoordinated Polypyridine Iron(II) Catalyst
• Reproduction of Chiral Anisotropy in Surface-Enhanced Raman Scattering on Gold Nanowires by Computational Modeling
• The Hydrogen‐Bond Continuum in the Salt/Cocrystal Systems of Quinoline and Chloro‐Nitrobenzoic Acids
• Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms
• Controlling On‐Surface Photoactivity: The Impact of π‐Conjugation in Anhydride‐Functionalized Molecules on a Semiconductor Surface
• Ab Initio Calculation of UV–vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins
• Multi‐Scale Modeling of Surface Second‐Harmonic Generation in Centrosymmetric Molecular Crystalline Materials: How Thick is the Surface?
• Stretched chemical bonds in Si6H6: a transition from ring currents to localized π-electrons?
• Self-Assembled Monolayer Piezoelectrics: Electric-Field Driven Conformational Changes
• Disulfide‐Bridged Dynamic Covalent Triazine Polymer Thin Films by Interface Polymerization: High Refractive Index with Excellent Optical Transparency
• 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon
• Controlling doping efficiency in organic semiconductors by tuning short-range overscreening
• Demonstration of logical quantum phase estimation for X-ray absorption spectra
• Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning
• Analytical gradients of random-phase approximation plus corrections from renormalized single excitations
• Design of a molecular Field Effect Transistor (mFET)
• Simple and Accurate Exchange Energy for Density Functional Theory
• Helquat Dyes: Helicene-like Push–Pull Systems with Large Second-Order Nonlinear Optical Responses
• Solution structure of molybdic acid from Raman spectroscopy and DFT analysis
• Solid-state 13C NMR investigations of 4,7-dihydro-1H-tricyclopenta[def,jkl,pqr]triphenylene (sumanene) and indeno[1,2,3-cd]fluoranthene: Buckminsterfullerene moieties
• Sphere Currents of Buckminsterfullerene
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• Foiled Carbenes Revisited: When σ-Stabilization Surpasses π-Stabilization
• The Nature and Extent of π-Stabilization within Foiled Carbenes
• Bonding and Geometry of OCF3-, ONF3, and Related Molecules in Terms of the Ligand Close Packing Model
• Stable “Inverse” Sandwich Complex with Unprecedented Organocalcium(I): Crystal Structures of [(thf)2Mg(Br)-C6H2-2,4,6-Ph3] and [(thf)3Caμ-C6H3-1,3,5-Ph3Ca(thf)3]
• Knorr Cyclizations and Distonic Superelectrophiles
• A Three-State Model for the Polymorphism in Linear Tricobalt Compounds
• Lewis acidity of group 14 tetrahalides in gas phase
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• Oxidation of Cyclohexane by High-Valent Iron Bispidine Complexes: Tetradentate versus Pentadentate Ligands
• Ligand-Protected Strain-Free Diarylgermylenes
• Copper(i) complexes for sustainable light-emitting electrochemical cells
• Mononuclear and binuclear manganese carbonyl hydrides: the preference for bridging hydrogens over bridging carbonyls
• A Density Functional Theory Study of the Mechanism of Free Radical Generation in the System Vanadate/PCA/H2O2
• Dehydrocoupling Reactions of Borane−Secondary and −Primary Amine Adducts Catalyzed by Group-6 Carbonyl Complexes: Formation of Aminoboranes and Borazines
• Modular Mesoionics: Understanding and Controlling Regioselectivity in 1,3-Dipolar Cycloadditions of Münchnone Derivatives
• Phospha-Münchnones: Electronic Structures and 1,3-Dipolar Cycloadditions
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
• Spiroligozymes for Transesterifications: Design and Relationship of Structure to Activity
• Double-functionalized nanopore-embedded gold electrodes for rapid DNA sequencing
• Theoretical study of the Raman optical activity spectra of with M = Co, Rh
• Avaliação tecnológica em ultra-sonografia
• How Energetic are cyclo‐Pentazolates?
• Influence of coordination on CH/O interactions of terpyridine. Second coordination sphere strong CH/O interactions of terpyridine complexes
• Interstellar stereoisomerism
• Density functional study of oxygen vacancies at theSnO2surface and subsurface sites
• Singlet–Triplet Inversion in Heptazine and in Polymeric Carbon Nitrides
• Quantifying Asymmetry in Concerted Reactions: Solvents Effect on a Diels–Alder Cycloaddition
• Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations
• Reaching for the performance limit of hybrid density functional theory for molecular chemistry
• Emergence of half-metallicity in suspended NiO chains:Ab initioelectronic structure and quantum transport calculations
• Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems
• Anti-proliferative activity of a novel tricyclic triterpenoid acid from Commiphora africana resin against four human cancer cell lines
• GAS-GRAIN MODELING OF ISOCYANIC ACID (HNCO), CYANIC ACID (HOCN), FULMINIC ACID (HCNO), AND ISOFULMINIC ACID (HONC) IN ASSORTED INTERSTELLAR ENVIRONMENTS
• Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence
• Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions
• Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
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• Noncollinear magnetism in density functional calculations
• Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons
• Heats of formation of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. Probing the limits of W1 and W2 theory
• Role of the exchange-correlation potential in ab initio electron transport calculations
• Theoretical determination of the binding energies of methanol and related species onto amorphous solid water ice
• Metal–Ligand Bifunctional Catalysis: The “Accepted” Mechanism, the Issue of Concertedness, and the Function of the Ligand in Catalytic Cycles Involving Hydrogen Atoms
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• Eliminating spin contamination in auxiliary-field quantum Monte Carlo: Realistic potential energy curve of F2
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• The Monoanionic π-Radical Redox State of α-Iminoketones in Bis(ligand)metal Complexes of Nickel and Cobalt
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• Lone-Pair Delocalization Effects within Electron Donor Molecules: The Case of Triphenylamine and Its Thiophene-Analog
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• Leading corrections to local approximations
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• ”Developing paradigms of chemical bonding: adaptive natural density partitioning
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• Overcoming universal restrictions on metal selectivity by protein design
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• Magnetic exchange couplings from noncollinear spin density functional perturbation theory
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• Synthesis and Structure of the New Binuclear Complex Based on the o-Xylylenediamine-Supported Salen-Type Ligand with o-Vanillin Moieties
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• Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
• First-principles modelling of magnesium titanium hydrides
• Synthesis, crystal structure, spectral characterization, catalytic studies and computational studies of Ni(II) and Pd(II) complexes of symmetrical tetradentate Schiff base ligand
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• A combined experimental and theoretical study on realizing and using laser controlled torsion of molecules
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• High sensitivity of O17 NMR to p-d hybridization in transition metal perovskites: First principles calculations of large anisotropic chemical shielding
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• Geometrical and statistical factors in fission of small metal clusters
• نگاهی به شاخص توسعه انسانی و جایگاه ایران در برخورداری از توسعه انسانی در مقایسه با سایر کشورها
• First-principles calculations of structural, electronic, vibrational, and magnetic properties of C60 and C48N12: A comparative study
• Electronic, vibrational and magnetic properties of a novel C48N12 aza-fullerene
• Raman scattering inC60andC48N12aza-fullerene: First-principles study
• Influence of DFT Functionals on Low-Energy Electron Scattering Cross Sections of Nitric Oxide
• The radical character of the acenes: A density matrix renormalization group study
• First-principles calculations of anisotropic charge-carrier mobilities in organic semiconductor crystals
• Wetting-to-Nonwetting Transition in Metal-CoatedC60
• Elucidating the Bimodal Acid−Base Behavior of the Water−Silica Interface from First Principles
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• Electrons in dry DNA from density functional calculations
• First-principles calculations of atomic and electronic structure ofSrTiO3(001) and (011) surfaces
• Las razones de adopción de la Ley del Estatuto del Trabajo Autónomo
• Exact-exchange energy density in the gauge of a semilocal density-functional approximation
• Optimal Transportation Theory with Repulsive Costs
• Pentavalent Curium, Berkelium, and Californium in Nitrate Complexes: Extending Actinide Chemistry and Oxidation States
• Exact and approximate Kohn-Sham potentials in ensemble density-functional theory
• Symmetry and nonstoichiometry as possible origins of ferromagnetism in nanoscale oxides
• An oscillator in a carbon peapod controllable by an external electric field: a molecular dynamics study
• Spectroscopy of the Cyano Radical in an Aqueous Environment
• Ab initioevidence for the formation of impurityd3z2−r2holes in dopedLa2−xSrxCuO4
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• Optical Spectra of p-Doped PEDOT Nanoaggregates Provide Insight into the Material Disorder
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• Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors
• Electrochemical and spectroscopic characterisation of amphetamine-like drugs: Application to the screening of 3,4-methylenedioxymethamphetamine (MDMA) and its synthetic precursors
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• Gold Behaves as Hydrogen in the Intermolecular Self‐Interaction of Metal Aurides MAu4 (M=Ti, Zr, and Hf)
• Xenon as a Complex Ligand: The Tetra Xenono Gold(II) Cation in AuXe 4 2+ (Sb 2 F 11 − ) 2
• Revising the Highest Oxidation States of the 5d Elements: The Case of Iridium(+VII)
• Hyperfine energy levels of alkali-metal dimers: Ground-state polar molecules in electric and magnetic fields
• Experimental and theoretical identification of the Fe( vii ) oxidation state in FeO 4 −
• Observation of the lead carbonyls, PbnCO (n=1–4): Reactions of lead atoms and small clusters with carbon monoxide in solid argon
• Extending the Row of Lanthanide Tetrafluorides: A Combined Matrix‐Isolation and Quantum‐Chemical Study
• Mechanistic Studies on the Hydroxylation of Methane by Methane Monooxygenase
• Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies
• Computational Studies of the Photodegradation Mechanism of the Highly Phototoxic Agent Benoxaprofen
• Octacarbonyl Ion Complexes of Actinides [An(CO)8]+/− (An=Th, U) and the Role of f Orbitals in Metal–Ligand Bonding
• From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium
• Purine tautomeric preferences and bond-length alternation in relation with protonation-deprotonation and alkali metal cationization
• Photosynthesis and Photo-Stability of Nucleic Acids in Prebiotic Extraterrestrial Environments
• The Significant Role of Hydrogen in the Formation of Silicon Carbide in Evolved Stars
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• Hydroxyl vacancies in single-walled aluminosilicate and aluminogermanate nanotubes
• Studying thermal radiation with T-matrices
• The Electron Localization Function (ELF) Description of the PO Bond in Phosphine Oxide
• P(═O)H to P–OH Tautomerism: A Theoretical and Experimental Study
• Challenges of modeling nanostructured materials for photocatalytic water splitting
• Mercury Is a Transition Metal: The First Experimental Evidence for HgF4
• The chemistry of the superheavy elements. II. The stability of high oxidation states in group 11 elements: Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111
• Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116
• Relativistic effects on inversion barriers of pyramidal group 15 hydrides
• A multiconfigurational hybrid density-functional theory
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• Fully self-consistent GW calculations for molecules
• Magnetically operated nanorelay based on two single-walled carbon nanotubes filled with endofullerenes Fe@C20
• First principles study of magnetism in nanographenes
• Mechanical properties of carbynes investigated byab initiototal-energy calculations
• Semiempirical hybrid density functional with perturbative second-order correlation
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• A critical note on density functional theory studies on rare-gas dimers
• Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
• Ab initio study of phase stability in doped TiO2
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• Perspective: Fifty years of density-functional theory in chemical physics
• Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
• DFT in a nutshell
• Hybrid-exchange density-functional theory study of the electronic structure ofMnV2O4: Exotic orbital ordering in the cubic structure
• Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
• Millimeter and submillimeter spectroscopy of methylallene, CH₃CHCCH₂
• Rotational Spectroscopy as a Tool to Study Vibration-Rotation Interaction: Investigations of ¹³CH₃CN and CH₃¹³CN up to v₈ = 2 and a Search for v₈ = 2 Transitions toward Sagittarius B2(N)
• Performance of a nonempirical meta–generalized gradient approximation density functional for excitation energies
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• Anharmonic force fields of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. An extreme case of inner polarization
• Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics
• Density functional theory investigation of3dtransition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
• Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?
• Nonempirical hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound
• Mercury Is a Transition Metal: The First Experimental Evidence for HgF4
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• Millimeterwave rotational spectrum and internal rotation in o-chlorotoluene
• Myopic related retinal changes among the Hong Kong Chinese high myopes
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• Electronic structure and Peierls instability in graphene nanoribbons sculpted in graphane
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• Quantum Study of Halogen Substituted anti-B18H22 Borane Clusters for Optoelectronics
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• Density functional theory with fractional orbital occupations
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• Bromine Halides: The Neutral Molecules BrClFn (n = 1− 5) and Their Anions Structures, Energetics, and Electron Affinities
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• The Simple Yet Elusive Crystal Structure of Silver Acetate and the Role of the Ag−Ag Bond in the Formation of Silver Nanoparticles during the Thermally Induced Reduction of Silver Carboxylates
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• Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
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• On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework
• Does spin–orbit coupling effect favor planar structures for small platinum clusters?
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• Developing effective electronic-only coupled-cluster and Møller–Plesset perturbation theories for the muonic molecules
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• Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
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• Molecular Structure, Quantum Coherence, and Solvent Effects on the Ultrafast Electron Transport in BODIPY–C60 Derivatives
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• Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework
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• Laboratory rotational spectra of cyanocyclohexane and its siblings (1- and 4-cyanocyclohexene) using a compact CP-FTMW spectrometer for interstellar detection
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• Separate Silicate and Carbonaceous Solids Formed from Mixed Atomic and Molecular Species Diffusing in Neon Ice
• Electronic Transport, Structure, and Energetics of Endohedral Gd@C82 Metallofullerenes
• Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping – Theoretical study
• Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles
• Theoretical unification of hybrid-DFT andDFT + Umethods for the treatment of localized orbitals
• Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems
• Experimental magnetic form factors inCo3V2O8: A combined study ofab initiocalculations, magnetic Compton scattering, and polarized neutron diffraction
• Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
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• Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations
• Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography
• Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry
• Approximate Functionals in Hypercomplex Kohn-Sham Theory
• Improvement of functionals in density functional theory by the inverse Kohn–Sham method and density functional perturbation theory
• Unbiased structure assignment of peptide conformers: application of similarity scores to Ace-AA-O-Bzl vibrational spectra
• Fractional spins and static correlation error in density functional theory
• The domestic novels of E.M. Forster : The longest journey, Howards end, A passage to India
• Designing meaningful density functional theory calculations in materials science—a primer
• Expeditious computation of nonlinear optical properties of arbitrary order with native electronic interactions in the time domain
• Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS
• Influence of a Xenon interlayer on dissociative electron attachment to deuterated methane on a platinum substrate
• First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts
• Investigation of heterodimeric and homodimeric radical cations of the series: [F 2 O 2 ] + , [F 2 Cl 2 ] + , [Cl 2 O 2 ] + , [F 4 ] + , and [Cl 4 ] +
• Quantum-Interference-Controlled Molecular Electronics
• Paving the Way Toward New Push‐Pull Superbases in the Gas Phase by an Effective DFT Approach: The Case of a New Structurally Complex Molecule, 5‐Aminopyrrole‐2‐Amidine
• Variations in the Peak Position of the 6.2 μm Interstellar Emission Feature: A Tracer of N in the Interstellar Polycyclic Aromatic Hydrocarbon Population
• Heats of Formation of Krypton Fluorides and Stability Predictions for KrF4and KrF6from High Level Electronic Structure Calculations
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• Electron-Hole Separation Dynamics and Optoelectronic Properties of a PCE10:FOIC Blend
• All-optical reversible control of integrated resonant cavity by a self-assembled azobenzene monolayer
• Density functional theory [wikipedia]

Discussions

• Question of the day: What is the correct reference for B3LYP? #CompChem #ChemSky a) doi.org/10.1063/1.46... b) doi.org/10.1103/Phys... c) doi.org/10.1103/Phys... d) doi.org/10.1021/j100... e) doi.or [bsky, 10 points, 7 comments]

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