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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…
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Keywords:
mapping;
mapping benchmarking;
consensus;
atom mapping ... See more keywords
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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…
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Keywords:
atom atom;
atom tio2;
heterointerface;
tio2 zrtio4 ... See more keywords
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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…
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Keywords:
sulfide;
experimentally produced;
partial melt;
atom atom ... See more keywords
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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,…
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Keywords:
oak ridge;
los angeles;
chemistry;
atom atom ... See more keywords
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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…
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Keywords:
neural network;
network;
reaction atom;
atom mapping ... See more keywords
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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…
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Keywords:
atom direct;
deposition;
direct writing;
electron beam ... See more keywords
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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…
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Keywords:
nanosheets nanotubes;
atom atom;
force;
force fields ... See more keywords
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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…
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Keywords:
quantum zeno;
atom entanglement;
cavity;
atom atom ... See more keywords