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Physical review letters, ISSN 0031-9007, 04/2018, Volume 120, Issue 15, p. 156001
The allotropes of boron continue to challenge structural elucidation and solid-state theory. Here we use machine learning combined with random structure... 
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2013, Volume 117, Issue 29, pp. 15075 - 15089
Journal Article
Chemical Communications: Chem Comm, ISSN 1359-7345, 09/2014, Volume 50, Issue 78, pp. 11547 - 11549
The covalent nature of short hydrogen bonds has been under debate for long. Here we show that the crystal orbital Hamilton population (COHP) bonding indicator... 
Chemical bonds | Solid state | Covalence | Hydrogen bonds | Indicators | Crystals
Journal Article
Faraday Discussions, ISSN 1359-6640, 10/2018, Volume 211, pp. 45 - 59
Crystal structure prediction algorithms, including ab initio random structure searching (AIRSS), are intrinsically limited by the huge computational cost of... 
PHOSPHORUS | APPROXIMATION | ALLOTROPES | CHEMISTRY | CHEMISTRY, PHYSICAL | LANDSCAPES | POLYMORPHS | MATERIALS DISCOVERY | PRINCIPLES | Searching | Machine learning | Predictions | Phosphorus | Software | Allotropy | Crystal structure
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 11/2014, Volume 116, Issue 17
Oxidation of the phase-change material germanium telluride (GeTe) is an atomic-scale process of fundamental importance, as it is detrimental to the stability... 
Phase change materials | Tellurides | Phase diagrams | Electronic devices | Intermetallic compounds | Data storage | Atomic oxygen | Germanium | Oxidation | X ray spectra | Phase transitions
Journal Article
Chemical Science, ISSN 2041-6520, 06/2015, Volume 6, Issue 9, pp. 5255 - 5262
Journal Article
Physical Review Letters, ISSN 0031-9007, 04/2018, Volume 120, Issue 15, p. 156001
The allotropes of boron continue to challenge structural elucidation and solid-state theory. Here we use machine learning combined with random structure... 
Boron | Search algorithms | Machine learning | Allotropy
Journal Article
Angewandte Chemie, ISSN 0044-8249, 05/2019, Volume 131, Issue 21, pp. 7131 - 7135
Amorphous materials are being described by increasingly powerful computer simulations, but new approaches are still needed to fully understand their intricate... 
Silicium | Kontinuierliche Zufallsnetzwerke | Computerchemie | Maschinelles Lernen | Amorphe Materialien | Nuclear energy | Silicon | Nuclear reactors | Analysis | Machine learning | Organic chemistry | Learning algorithms | Computer simulation | Vitrification | Amorphous silicon | Amorphous materials | Stability analysis | Mathematical models | Atomic structure
Journal Article
Chemical Science, ISSN 2041-6520, 2014, Volume 5, Issue 3, pp. 894 - 903
Journal Article
Physical Review Letters, ISSN 0031-9007, 04/2018, Volume 120, Issue 16, p. 166101
We study the deposition of tetrahedral amorphous carbon (ta-C) films from molecular dynamics simulations based on a machine-learned interatomic potential... 
Atomic force microscopy | Computer simulation | Atomic interactions | Dependence | Molecular dynamics | Elastic waves | Carbon | Deposition
Journal Article
Physical Review Letters, ISSN 0031-9007, 04/2018, Volume 120, Issue 16, p. 166101
We study the deposition of tetrahedral amorphous carbon (ta-C) films from molecular dynamics simulations based on a machine-learned interatomic potential... 
Atomic force microscopy | Computer simulation | Atomic interactions | Dependence | Molecular dynamics | Elastic waves | Carbon | Deposition
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2016, Volume 37, Issue 11, pp. 1030 - 1035
The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic... 
plane waves | DFT | projection | COHP | chemical bonding | EXTENDED HUCKEL THEORY | ELECTRONIC POPULATION ANALYSIS | LCAO | AB-INITIO | TOTAL-ENERGY CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | PHASE-CHANGE MATERIALS | SOLIDS | FERROMAGNETISM | ATOMS | Software and Updates
Journal Article
ISSN 2050-7488, 8/2019, Volume 7, Issue 32, pp. 197 - 198
Graphite and non-graphitising ("hard") carbons are important anode materials for battery technologies. The electrochemical intercalation of alkali metals in... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2013, Volume 34, Issue 29, pp. 2557 - 2567
Journal Article
ISSN 1359-7345, 9/2014, Volume 5, Issue 78, pp. 11547 - 11549
The covalent nature of short hydrogen bonds has been under debate for long. Here we show that the crystal orbital Hamilton population (COHP) bonding indicator... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2016, Volume 37, Issue 11, pp. 1030 - 1035
Journal Article
Chem. Sci, ISSN 2041-6520, 2014, Volume 5, Issue 3, pp. 894 - 903
Germanium dioxide (GeO2) finds increasing application on the nanoscale, which calls for a detailed understanding of its crystal surfaces. In particular, the... 
Journal Article
physica status solidi (RRL) – Rapid Research Letters, ISSN 1862-6254, 04/2019, Volume 13, Issue 4, pp. 1970019 - n/a
Phase‐change materials (PCMs) are an intriguing class of materials that enable non‐volatile data storage and other technological applications. To gain a... 
Journal Article
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