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Efficient implementation of atom-density representations [PDF]
The Journal of Chemical Physics, 2021 Physically motivated and mathematically robust atom-centered representations of molecular structures are key to the success of modern atomistic machine learning. They lie at the foundation of a wide range of methods to predict the properties of both materials and molecules and to explore and visualize their chemical structures and compositions ...
Félix Musil +7 more
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Atomic cluster expansion: Completeness, efficiency and stability [PDF]
Journal of Computational Physics, 2022 The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation invariant functions, particularly with an eye to modelling properties of atomistic systems.
Geneviève Dusson +6 more
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Efficient Atomic Clocks Operated with Several Atomic Ensembles [PDF]
Physical Review Letters, 2013 Atomic clocks are typically operated by locking a local oscillator (LO) to a single atomic ensemble. In this article we propose a scheme where the LO is locked to several atomic ensembles instead of one. This results in an exponential improvement compared to the conventional method and provides a stability of the clock scaling as $( N)^{-m/2}$ with $N$
Borregaard, Johannes +1 more
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Efficient Sampling of Atomic Configurational Spaces [PDF]
The Journal of Physical Chemistry B, 2010 26 pages, 9 figures, 1 table; new results ...
Pártay, Livia B. +2 more
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Improving efficiency of sympathetic cooling in atom-ion and atom-atom confined collisions [PDF]
Physical Review A, 2021 We propose a new way for sympathetic cooling of ions in an electromagnetic Paul trap: it implies the use for this purpose of cold buffer atoms in the region of atom-ion confinement-induced resonance (CIR). The problem is that the unavoidable micromotion of the ion and the long-range nature of its interaction with the environment of colder atoms in a ...
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Phenothiazinimides: Atom-Efficient Electrophilic Amination Reagents [PDF]
Organic Letters, 2018 Phenothiazinimides, a fairly unknown class of imines, were prepared and found to be very reactive as ultrasimple atom-efficient electrophilic amination reagents for phenols and indoles under metal-free conditions.
Rongwei Jin +2 more
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Multi-atom cluster catalysts for efficient electrocatalysis
Chemical Society Reviews, 2022 This review presents recent developments in the synthesis, modulation and characterization of multi-atom cluster catalysts for electrochemical energy applications.
Libo Sun, Vikas Reddu, Xin Wang
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Interpreting Liquid Atomization Efficiency
International Journal on Engineering Technologies and Informatics, 2021 Liquid atomization involves several mechanisms transforming a bulk of liquid into small droplets. The atomization efficiency usefulness is questionable considering its low values (0.01-1%). This work presents a general definition for atomization efficiency and explains why the Sauter mean diameter is the appropriate characteristic drop size (and no ...
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Phase stability and the arsenic vacancy defect in InxGa1-xAs [PDF]
, 2011 The introduction of defects, such as vacancies, into InxGa1-xAs can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of InxGa1 ...
Chroneos, A. +4 more
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An atom efficient synthesis of tamoxifen
Organic & Biomolecular Chemistry, 2019 A highly selective and atom efficient synthesis of triarylethylenes.
Dorus Heijnen +3 more
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