Concept
Atomism
Related publications (34)
SPAHM: the spectrum of approximated Hamiltonian matrices representations
Ksenia Briling, Alberto Fabrizio
Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying philosophy: they all r ...
2022Metal-Stabilized Boronate Ester Cages
Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Erica Giraldi
Molecular cages with arylboronate ester caps at the vertices are described. The cages were obtained by metal-templated polycondensation reactions of a tris(2-formylpyridine oxime) ligand with arylboronic acids. Suited templates are triflate or triflimide s ...
2021Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation
Tetrel Lewis acids are a prospective alternative to commonly employed neutral boranes in frustrated Lewis pair (FLP) chemistry. While cationic tetrylium Lewis acids, being isolobal and iso(valence)electronic, are a natural replacement to boranes, neutral t ...
AMER CHEMICAL SOC2021Modelling long-range interactions in multiscale simulations of ferromagnetic materials
Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic approach handles th ...
SPRINGER2020Investigation of the fine structure of antihydrogen
At the historic Shelter Island Conference on the Foundations of Quantum Mechanics in 1947, Willis Lamb reported an unexpected feature in the fine structure of atomic hydrogen: a separation of the 2S(1/2) and 2P(1/2) states(1). The observation of this separ ...
20203D Ordering at the Liquid-Solid Polar Interface of Nanowires
Anna Fontcuberta i Morral, Michele Ceriotti, Cécile Hébert, Duncan Thomas Lindsay Alexander, Gözde Tütüncüoglu, Martin George Friedl, Luca Francaviglia, Mahdi Zamani, Nicolas Tappy, Sara Marti Sanchez, Giulio Imbalzano, Lea Ghisalberti
The nature of the liquid-solid interface determines the characteristics of a variety of physical phenomena, including catalysis, electrochemistry, lubrication, and crystal growth. Most of the established models for crystal growth are based on macroscopic t ...
2020Atomistic-continuum coupling of random alloys
William Curtin, Till Junge, Shankha Nag
Random alloys are multicomponent systems where the atomic type on each lattice site is independent of the atom types on any other lattice site. The fluctuations in local atomic configurations inherent to the random alloy prevents the accurate application o ...
IOP PUBLISHING LTD2019Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials
Berend Smit, Daniele Ongari, Peter George Boyd, Amber Kashan Mace, Özge Kadioglu
Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charge ...
2019Dynamics of nanoscale systems probed by time-resolved STM-induced luminescence
The efficiency and peculiarities of processes such as surface adsorption or electron-to-photon energy conversion in organic and inorganic structures are determined by the dynamics at the scale of individual molecules, atoms and charges. The timescales of s ...
EPFL2019Universal noise in continuous transport measurements of interacting fermions
We propose and analyze continuous measurements of atom number and atomic currents using dispersive probing in an optical cavity. For an atom-number measurement in a closed system, we relate both the detection noise and the heating rate due to measurement b ...
AMER PHYSICAL SOC2018