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When Langmuir is too simple: H2 dissociation on Pd(111) at high coverageAdsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides.Influence of NO and (NO)2 adsorption on the properties of Fe-N4 porphyrin-like graphene sheets.Approaching nanoscale oxides: models and theoretical methods.Validation of Koopmans' theorem for density functional theory binding energies.Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk.Effect of the Exchange-Correlation Potential on the Transferability of Brønsted-Evans-Polanyi Relationships in Heterogeneous Catalysis.Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP.Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals.Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.Designing the Redox-Driven Switching of Ferro- to Antiferromagnetic Couplings in Organic Diradicals.Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals.The role of the Pb2+ 6s lone pair in the structure of the double perovskite Pb2ScSbO6.Thermodynamic and kinetic control on the formation of two novel metal-organic frameworks based on the Er(III) ion and the asymmetric dimethylsuccinate ligand.Monitoring the interaction of adsorbates on metal surfaces by surface site engineering: the case of ethoxy on Cu, Pd, Ag and Au regular and stepped surfaces.Toward the design of ferromagnetic molecular complexes: magnetostructural correlations in ferromagnetic triply bridged dinuclear Cu(II) compounds containing carboxylato and hydroxo bridges.Theoretical assessment of graphene-metal contacts.Stability of binary SAMs formed by omega-acid and alcohol functionalized thiol mixtures.Three lanthanum MOF polymorphs: insights into kinetically and thermodynamically controlled phases.Electronic and magnetic structure of bulk cobalt: the alpha, beta, and epsilon-phases from density functional theory calculations.Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study.Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles.Why copper is intrinsically more selective than silver in alkene epoxidation: ethylene oxidation on Cu(111) versus Ag(111).Discovery of the K4 Structure Formed by a Triangular π Radical Anion.A study on adatom transport through (√3 × √3)-R30°-CH3S self-assembled monolayers on Au(111) using first principles calculations.Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals.Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals.A Molecular mechanism for the chemoselective hydrogenation of substituted nitroaromatics with nanoparticles of gold on TiO2 catalysts: a cooperative effect between gold and the support.Maximum noble-metal efficiency in catalytic materials: atomically dispersed surface platinum.Correction to Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles.Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis.Critical size for O(2) dissociation by au nanoparticles.When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations.Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles.Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle Morphology.Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties.Bandgap engineering by cationic disorder: case study on AgBiS2.Assessing GW Approaches for Predicting Core Level Binding Energies.The bending machine: CO2 activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces.Calix[n]arene-based polyradicals: enhancing ferromagnetism by avoiding edge effects.
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