about
Hydrogen bond rotations as a uniform structural tool for analyzing protein architecture.The atomic simulation environment-a Python library for working with atoms.Combining Evolutionary Algorithms with Clustering toward Rational Global Structure Optimization at the Atomic Scale.Selection of conformational states in surface self-assembly for a molecule with eight possible pairs of surface enantiomers.Structure and activity of oxidized Pt(110) and alpha-PtO2.Nucleation and growth of Pt nanoparticles on reduced and oxidized rutile TiO₂ (110).Guanine- and potassium-based two-dimensional coordination network self-assembled on Au(111).Stereodirection of an α-ketoester at sub-molecular sites on chirally modified Pt(111): heterogeneous asymmetric catalysis.Structure and Dynamics of Individual Diastereomeric Complexes on Platinum: Surface Studies Related to Heterogeneous Enantioselective Catalysis.Interfacial oxygen under TiO2 supported Au clusters revealed by a genetic algorithm search.Chiral recognition in dimerization of adsorbed cysteine observed by scanning tunnelling microscopy.Density functional theory study of enantiospecific adsorption at chiral surfaces.A surface coordination network based on copper adatom trimers.Monitoring interconversion between stereochemical states in single chirality-transfer complexes on a platinum surface.Selective propene epoxidation on immobilized au(6-10) clusters: the effect of hydrogen and water on activity and selectivity.Guanine quartet networks stabilized by cooperative hydrogen bonds.Pyridine adsorption and diffusion on Pt(111) investigated with density functional theory.Exciting H2 Molecules for Graphene Functionalization.Effects of particle size and edge structure on the electronic structure, spectroscopic features, and chemical properties of Au(111)-supported MoS2 nanoparticles.Exploration versus Exploitation in Global Atomistic Structure Optimization.Symmetry-Driven Band Gap Engineering in Hydrogen Functionalized Graphene.Erratum: "An automated nudged elastic band method" [J. Chem. Phys. 145, 094107 (2016)].Influence of CH···N Interaction in the Self-Assembly of an Oligo(isoquinolyne-ethynylyne) Molecule with Distinct Conformational States.Supramolecular Corrals on Surfaces Resulting from Aromatic Interactions of Nonplanar Triazoles.On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization.Structure of the SnO_{2}(110)-(4×1) Surface.Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.An automated nudged elastic band method.A genetic algorithm for first principles global structure optimization of supported nano structures.The influence of coronene super-hydrogenation on the coronene-graphite interaction.Systematic study of Au6 to Au12 gold clusters on MgO(100) F centers using density-functional theory.Tight-Binding Approximation-Enhanced Global Optimization.Direct observation of molecular preorganization for chirality transfer on a catalyst surface.Adsorption, mobility, and dimerization of benzaldehyde on Pt(111).Visualizing hydrogen-induced reshaping and edge activation in MoS2 and Co-promoted MoS2 catalyst clusters.Universality in Heterogeneous CatalysisAtomic Energies from a Convolutional Neural NetworkMachine learning enhanced global optimization by clustering local environments to enable bundled atomic energiesErratum: Hydrogen bond rotations as a uniform structural tool for analyzing protein architectureIn Situ Detection of Active Edge Sites in Single-Layer MoS2 Catalysts
P50
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P50
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P106
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7102852290
P21
P31
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0000-0002-7849-6347