Supramolecular Corrals on Surfaces Resulting from Aromatic Interactions of Nonplanar Triazoles

Autor: Bjørk Hammer, Esben L. Kolsbjerg, Siddharth J. Jethwa, Lutz Lammich, Kurt V. Gothelf, Sundar R. Vadapoo, Jacob R. Cramer, Trolle R. Linderoth

Publikováno v: Jethwa, S, Kolsbjerg, E L, Vadapoo, S R, Lind Cramer, J, Lammich, L, Gothelf, K V, Hammer, B & Linderoth, T R 2017, ' Supramolecular Corrals on Surfaces Resulting from Aromatic Interactions of Nonplanar Triazoles ', ACS Nano, vol. 11, no. 8, pp. 8302-8310 . https://doi.org/10.1021/acsnano.7b03484

Interaction forces between aromatic moieties, often referred to as π–π interactions, are an important element in stabilizing complex supramolecular structures. For supramolecular self-assembly occurring on surfaces, where aromatic moieties are ty

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::edbe724e92ad81639e4325794e10c2c1
https://doi.org/10.1021/acsnano.7b03484

Erratum: 'An automated nudged elastic band method' [J. Chem. Phys. 145, 094107 (2016)]

Autor: Esben L. Kolsbjerg, Bjørk Hammer, Michael N. Groves

Publikováno v: Kolsbjerg, E L, Groves, M N & Hammer, B 2018, ' Erratum: “An automated nudged elastic band method” [J. Chem. Phys. 145, 094107 (2016)] ', Journal of Chemical Physics, vol. 148, no. 2, 029903 . https://doi.org/10.1063/1.5021153

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad500ed949e915f6bfe7c32f71457691
https://pubmed.ncbi.nlm.nih.gov/27608989

An automated nudged elastic band method

Autor: Bjørk Hammer, Michael N. Groves, Esben L. Kolsbjerg

Publikováno v: Kolsbjerg, E L, Groves, M N & Hammer, B 2016, ' An automated nudged elastic band method ', Journal of Chemical Physics, vol. 145, no. 9, 094107 . https://doi.org/10.1063/1.4961868

A robust, efficient, dynamic, and automated nudged elastic band (AutoNEB) algorithm to effectively locate transition states is presented. The strength of the algorithm is its ability to use fewer resources than the nudged elastic band (NEB) method by

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed487a9b06c0162c42b715d4c7948fac
https://pubmed.ncbi.nlm.nih.gov/29331140

Machine learning enhanced global optimization by clustering local environments to enable bundled atomic energies

Autor: Bjørk Hammer, Søren A. Meldgaard, Esben L. Kolsbjerg

Publikováno v: Meldgaard, S A, Kolsbjerg, E L & Hammer, B 2018, ' Machine learning enhanced global optimization by clustering local environments to enable bundled atomic energies ', Journal of Chemical Physics, vol. 149, 134104 . https://doi.org/10.1063/1.5048290

We show how to speed up global optimization of molecular structures using machine learning methods. To represent the molecular structures, we introduce the auto-bag feature vector that combines (i) a local feature vector for each atom, (ii) an unsupe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9e8d2012443e88625eb89438fd99bfa
https://doi.org/10.1063/1.5048290

NH3 adsorption on anatase-TiO2(101)

Autor: Bjørk Hammer, Kræn C. Adamsen, Esben L. Kolsbjerg, Stefan Wendt, Stig Koust, Jeppe V. Lauritsen, Zhongshan Li

Publikováno v: Koust, S, Adamsen, K C, Kolsbjerg, E L, Li, Z, Hammer, B, Wendt, S & Lauritsen, J V 2018, ' NH3 adsorption on anatase-TiO 2 (101) ', The Journal of Chemical Physics, vol. 148, no. 12, 124704 . https://doi.org/10.1063/1.5021407

The adsorption of ammonia on anatase TiO2 is of fundamental importance for several catalytic applications of TiO2 and for probing acid-base interactions. Utilizing high-resolution scanning tunneling microscopy (STM), synchrotron X-ray photoelectron s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50f869f10028c6535f088d21603a09cb
https://doi.org/10.1063/1.5021407