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Journal of Chemical Physics, ISSN 0021-9606, 05/2011, Volume 134, Issue 19, pp. 194703 - 194703-7
Using density functional theory we have studied the adsorption properties of different atoms and molecules deposited on a stoichiometric, reduced, and oxidized... 
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2018, Volume 149, Issue 16, p. 164710
We present an extended metal-coordinated structure obtained by deposition of trimesic acid (TMA) onto the Ag(111) surface under ultra-high vacuum conditions... 
Silver | Trimesic acid | Hydrogen storage | Annealing | Mathematical analysis | Dehydrogenation | Density functional theory | Metal clusters | Heat of formation | Hydrogen bonding | High vacuum | Free energy
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2018, Volume 149, Issue 13, p. 134104
We show how to speed up global optimization of molecular structures using machine learning methods. To represent the molecular structures, we introduce the... 
CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATION | ALGORITHMS | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Global optimization | Searching | Machine learning | Density functional theory | Nonlinear programming | Atomic structure | Clustering | Artificial intelligence | Physics - Computational Physics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2016, Volume 145, Issue 9, p. 094107
A robust, efficient, dynamic, and automated nudged elastic band (AutoNEB) algorithm to effectively locate transition states is presented. The strength of the... 
MINIMUM-ENERGY PATHS | OXYGEN DISSOCIATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FINDING SADDLE-POINTS | CHEMISTRY, PHYSICAL | 111 SURFACES | HETEROGENEOUS CATALYSIS | DIFFUSION | TRANSITION-STATES | DENSITY-FUNCTIONAL THEORY | 1ST PRINCIPLES | Automation | Algorithms | Dehydrogenation | Crystal structure
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2018, Volume 148, Issue 2, p. 029903
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2013, Volume 139, Issue 20
We present a density functional theory study of the oxidation of 1D periodic rods supported along the [001] direction on the rutile TiO{sub 2}(110) surface.... 
OXIDATION | OXYGEN | RUTILE | DENSITY FUNCTIONAL METHOD | TITANIUM OXIDES | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | CRYSTALS | ALGORITHMS | ADSORPTION | CARBON MONOXIDE | SURFACES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2018, Volume 14, Issue 7, pp. 3933 - 3942
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2013, Volume 139, Issue 20, p. 204701
We present a density functional theory study of the oxidation of 1D periodic rods supported along the [001] direction on the rutile TiO2(110) surface. The... 
GOLD NANOPARTICLES | DENSITY | NANOCLUSTERS | SURFACE SCIENCE | OXIDE | SIZE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SITES | AU/TIO2 CATALYST | CO OXIDATION | TIO2 | Gold | Density functional theory | Oxidation | Charge transfer | Cobalt | Titanium dioxide | Genetic algorithms
Journal Article
Physical Review Letters, ISSN 0031-9007, 03/2012, Volume 108, Issue 12
We present an optimized genetic algorithm used in conjunction with density-functional theory in the search for stable gold clusters and O-2 adsorption... 
NANOPARTICLES | TEMPERATURE | PHYSICS, MULTIDISCIPLINARY | GAS | OPTIMIZATION | NOBLE | CATALYTIC-ACTIVITY | CO OXIDATION | GENETIC ALGORITHM
Journal Article
The Journal of chemical physics, 01/2018, Volume 148, Issue 2, p. 029903
Journal Article
Nature Materials, ISSN 1476-1122, 02/2006, Volume 5, Issue 2, pp. 112 - 117
Self-assembly of adsorbed organic molecules is a promising route towards functional surface nano-architectures, and our understanding of associated dynamic... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2011, Volume 134, Issue 16
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 5, p. 54111
One endeavor of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here, we introduce an atomistic... 
OXYGEN | CHEMISTRY, PHYSICAL | DESIGN | GAME | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Grain boundaries | First principles | Atomic interactions | Artificial neural networks | Physical chemistry | Atomic properties | Chemical compounds | Organic chemistry | Algorithms | Graphene | Neural networks | Quantum mechanics | Machine learning | Organic compounds
Journal Article
ACS Nano, ISSN 1936-0851, 09/2015, Volume 9, Issue 9, pp. 9322 - 9330
ACS Nano, 2015, 9 (9), pp 9322-9330 MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and hydrogen evolution, but unravelling... 
scanning tunnelling microscopy | DFT | nanoparticles | water splitting | hydrotreating | density functional theory | catalysis | molybdenumdisulfide (MoS 2 ) | X-ray photoelectron spectroscopy | Physics - Materials Science
Journal Article
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