Atom-to-atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies.
Sign Up to like & getrecommendations! Published in 2021 at "Molecular informatics"
DOI: 10.1002/minf.202100138
Abstract: In this paper, we compare the most popular Atom-to-Atom Mapping (AAM) tools: ChemAxon,[1] Indigo,[2] RDTool,[3] NameRXN (NextMove),[4] and RXNMapper[5] which implement different AAM algorithms. An open-source RDTool program was optimized, and its modified version ("new… read more here.
Keywords: mapping; mapping benchmarking; consensus; atom mapping ... See more keywords
Boosting photogenerated carriers for organic pollutant degradation via in-situ constructing atom-to-atom TiO2/ZrTiO4 heterointerface
Sign Up to like & getrecommendations! Published in 2021 at "Ceramics International"
DOI: 10.1016/j.ceramint.2021.08.232
Abstract: Abstract Constructing favorable heterointerface to facilitate photogenerated carrier transport is an effective way to improve the photocatalytic activities of semiconductor catalysts. However, the fabrication of atomic-level interface remains a challenge due to the difficulties in… read more here.
Keywords: atom atom; atom tio2; heterointerface; tio2 zrtio4 ... See more keywords
Experimentally produced Cu-Pb-Ag-Sb-S melts at 500 °C: Implications to partial melting of massive sulfide ores
Sign Up to like & getrecommendations! Published in 2020 at "Ore Geology Reviews"
DOI: 10.1016/j.oregeorev.2020.103560
Abstract: Abstract In the present study, we have documented hitherto unreported Ag-Pb-S, Ag-Sb-S and Sb-Ag phases associated with galena, pyrrhotite, sphalerite, freibergite, argentite, gudmundite, nisbite and breithauptite from the remobilized ore at the Sindesar Khurd base… read more here.
Keywords: sulfide; experimentally produced; partial melt; atom atom ... See more keywords
Atom-by-Atom Assembly in Aberration Corrected STEM and the Role of Chemistry at the Surface of Graphene
Sign Up to like & getrecommendations! Published in 2018 at "Microscopy and Microanalysis"
DOI: 10.1017/s143192761800212x
Abstract: 1. Center for Nanophase Materials Science, Oak Ridge National Laboratory, Oak Ridge, TN. 2. Institute for Functional Imaging of Materials, Oak Ridge National Laboratory, Oak Ridge, TN. 3. Department of Mechanical Engineering, Pusan National University,… read more here.
Keywords: oak ridge; los angeles; chemistry; atom atom ... See more keywords
Bidirectional Graphormer for Reactivity Understanding: Neural Network Trained to Reaction Atom-to-Atom Mapping Task
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00344
Abstract: This work introduces GraphormerMapper, a new algorithm for reaction atom-to-atom mapping (AAM) based on a transformer neural network adopted for the direct processing of molecular graphs as sets of atoms and bonds, as opposed to… read more here.
Keywords: neural network; network; reaction atom; atom mapping ... See more keywords
Atom-by-Atom Direct Writing.
Sign Up to like & getrecommendations! Published in 2023 at "Nano letters"
DOI: 10.1021/acs.nanolett.3c00114
Abstract: Direct-write processes enable the alteration or deposition of materials in a continuous, directable, sequential fashion. In this work, we demonstrate an electron beam direct-write process in an aberration-corrected scanning transmission electron microscope. This process has… read more here.
Keywords: atom direct; deposition; direct writing; electron beam ... See more keywords
Atom-by-Atom Iterative Synthetic Logic: Laying the Foundation for Programmable Automated Construction of Small Organic Molecules
Sign Up to like & getrecommendations! Published in 2025 at "ACS Central Science"
DOI: 10.1021/acscentsci.5c00526
Abstract: Fully automated preparation of diverse small organic molecules remains a formidable challenge due to the inherent constraints of conventional synthetic philosophies. The existing automation approaches require access to either almost unlimited kinds of chemical reagents… read more here.
Keywords: organic molecules; synthetic logic; atom atom; logic ... See more keywords
Atom–atom force field for simulation of zirconia bulk, nanosheets and nanotubes
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Simulation"
DOI: 10.1080/08927022.2017.1303685
Abstract: Abstract The set of three pair atom–atom potentials for zirconia crystals and nano objects was developed. Besides Buckingham potential and Coulomb interaction, these force fields employ the additional functional forms: Fermi-Dirac, Inverse Gaussian or Morse… read more here.
Keywords: nanosheets nanotubes; atom atom; force; force fields ... See more keywords
Atom-by-atom imaging of moiré transformations in 2D transition metal dichalcogenides
Sign Up to like & getrecommendations! Published in 2024 at "Science Advances"
DOI: 10.1126/sciadv.adk1874
Abstract: Understanding the atomic-scale mechanisms that govern the structure of interfaces is critical across materials systems but particularly so for two-dimensional (2D) moiré materials. Here, we image, atom-by-atom, the thermally induced structural evolution of twisted bilayer… read more here.
Keywords: metal dichalcogenides; transition metal; moir; atom atom ... See more keywords
Protecting the entanglement of two interacting atoms in a cavity by quantum Zeno dynamics
Sign Up to like & getrecommendations! Published in 2021 at "European Physical Journal D"
DOI: 10.1140/epjd/s10053-021-00168-7
Abstract: In this paper, we study the dynamics of atom–atom entanglement inside a single-mode cavity using quantum Zeno dynamics (QZD). The system under study consists of two two-level atoms with dipole–dipole and Ising interactions. By applying… read more here.
Keywords: quantum zeno; atom entanglement; cavity; atom atom ... See more keywords