Investigating structural and electronic properties of neutral zinc clusters: a G₀W₀ and G₀W₀Г₀⁽¹⁾ benchmark

• Sunila Bakhsh,
• Muhammad Khalid,
• Sameen Aslam,
• Muhammad Sohail,
• Muhammad Aamir Iqbal,
• Mujtaba Ikram and
• Kareem Morsy

Beilstein J. Nanotechnol. 2024, 15, 310–316, doi:10.3762/bjnano.15.28

• have been carefully analyzed with the VESTA software, and low-energy isomers were refined from more than 600 structures (ca. 22 generations in CALYPSO). The geometric optimization of all clusters for a size range of n = 2–15 was performed in two steps: (i) structure search and initial geometric

Molecular assemblies on surfaces: towards physical and electronic decoupling of organic molecules

• Sabine Maier and
• Meike Stöhr

Beilstein J. Nanotechnol. 2021, 12, 950–956, doi:10.3762/bjnano.12.71

• partial exploration of the potential energy landscape due to the complexity of the system. Recently developed structure search methods that combine machine learning with density functional theory provide the possibility of reliable structure identification of non-planar molecules, as demonstrated for the

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

• Jari Järvi,
• Patrick Rinke and
• Milica Todorović

Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140

• Bayesian Optimization Structure Search (BOSS) method as an efficient solution for identifying the structure of non-planar adsorbates. We apply BOSS with density-functional theory simulations to detect the stable adsorbate structures of (1S)-camphor on the Cu(111) surface. We identify the optimal structure

• properties, and ultimately allow us to tune the functionality of advanced materials. Keywords: Bayesian optimization; camphor; Cu(111); density-functional theory; electronic structure; organic surface adsorbates; physical chemistry; structure search; surface science; Introduction Current frontier

• models, using, for example, a coarse-grained search space with discrete molecular configurations, or predetermined GP hyperparameters, at the cost of generality of the method. In this work, we show that the recently developed Bayesian Optimization Structure Search (BOSS) machine learning method [31][32

First-principles study of the structure of water layers on flat and stepped Pb electrodes

• Xiaohang Lin,
• Ferdinand Evers and
• Axel Groß

Beilstein J. Nanotechnol. 2016, 7, 533–543, doi:10.3762/bjnano.7.47

• ][17][25][57][58][59]. In particular, we are not aware of any studies considering the structure of water layers on stepped Pb surfaces. Hence we could not use any previous work for a guideline of our structure search. Experimentally, single water bilayers are usually prepared by a water dose of about 1