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Beta-sheet preferences from first principles.The atomic simulation environment-a Python library for working with atoms.Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic-Inorganic Halide Perovskites.Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters.Dynamic breaking of a single gold bond.Ab initio calculations of the electronic properties of polypyridine transition metal complexes and their adsorption on metal surfaces in the presence of solvent and counterions.Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex.Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.mBEEF: an accurate semi-local Bayesian error estimation density functional.Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach.Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.Correction to "Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach".Nanocrystalline metals: Roughness in flatland.Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.Avalanche size scaling in sheared three-dimensional amorphous solid.Bayesian error estimation in density-functional theory.Bayesian ensemble approach to error estimation of interatomic potentials.Combined electronic structure and evolutionary search approach to materials design.Adsorption-induced step formation.Comparative study of anchoring groups for molecular electronics: structure and conductance of Au-S-Au and Au-NH(2)-Au junctions.High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical DevicesEffect of edge plasmons on the optical properties of MoS2 monolayer flakesSulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band StructuresDefect-Tolerant Monolayer Transition Metal DichalcogenidesMaking the most of materials computationsAnharmonic stabilization and band gap renormalization in the perovskiteCsSnI3Band-gap engineering of functional perovskites through quantum confinement and tunnelingCalculated optical absorption of different perovskite phasesImportance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox MediatorsNew Light-Harvesting Materials Using Accurate and Efficient Bandgap CalculationsBandgap calculations and trends of organometal halide perovskitesCalculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against CorrosionPlasmons on the edge ofMoS2nanostructuresElectrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like GrapheneStability and bandgaps of layered perovskites for one- and two-photon water splittingAb initiononequilibrium quantum transport and forces with the real-space projector augmented wave methodComputational screening of perovskite metal oxides for optimal solar light captureOptical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energiesPhonon-limited mobility inn-type single-layer MoS2from first principles
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Karsten W Jacobsen
@ast
Karsten W Jacobsen
@en
Karsten W Jacobsen
@es
Karsten W Jacobsen
@sl
type
label
Karsten W Jacobsen
@ast
Karsten W Jacobsen
@en
Karsten W Jacobsen
@es
Karsten W Jacobsen
@sl
altLabel
Karsten W Jacobsen
@da
Karsten W Jacobsen
@de
prefLabel
Karsten W Jacobsen
@ast
Karsten W Jacobsen
@en
Karsten W Jacobsen
@es
Karsten W Jacobsen
@sl
P1053
B-3602-2009
P106
P21
P31
P3829
P496
0000-0002-1121-2979