Data‐driven machine learning for understanding surface structures of heterogeneous catalysts

H Li, Y Jiao, K Davey, SZ Qiao - … Chemie International Edition, 2023 - Wiley Online Library
The design of heterogeneous catalysts is necessarily surface‐focused, generally achieved
via optimization of adsorption energy and microkinetic modelling. A prerequisite is to ensure …

Mathematical modeling of release kinetics from supramolecular drug delivery systems

C Mircioiu, V Voicu, V Anuta, A Tudose, C Celia… - Pharmaceutics, 2019 - mdpi.com
Embedding of active substances in supramolecular systems has as the main goal to ensure
the controlled release of the active ingredients. Whatever the final architecture or entrapment …

A reconfigurable and magnetically responsive assembly for dynamic solar steam generation

Y Hu, H Ma, M Wu, T Lin, H Yao, F Liu… - Nature …, 2022 - nature.com
Interfacial solar vapor generation is a promising technique to efficiently get fresh water from
seawater or effluent. However, for the traditional static evaporation models, further …

Perspectives of quantum annealing: Methods and implementations

P Hauke, HG Katzgraber, W Lechner… - Reports on Progress …, 2020 - iopscience.iop.org
Quantum annealing is a computing paradigm that has the ambitious goal of efficiently
solving large-scale combinatorial optimization problems of practical importance. However …

Rechargeable alkali-ion battery materials: theory and computation

A Van der Ven, Z Deng, S Banerjee, SP Ong - Chemical reviews, 2020 - ACS Publications
Since its development in the 1970s, the rechargeable alkali-ion battery has proven to be a
truly transformative technology, providing portable energy storage for devices ranging from …

[HTML][HTML] Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex …

Y Ikeda, B Grabowski, F Körmann - Materials Characterization, 2019 - Elsevier
Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs)
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …

Machine learning quantum phases of matter beyond the fermion sign problem

P Broecker, J Carrasquilla, RG Melko, S Trebst - Scientific reports, 2017 - nature.com
State-of-the-art machine learning techniques promise to become a powerful tool in statistical
mechanics via their capacity to distinguish different phases of matter in an automated way …

Parton distributions and lattice QCD calculations: a community white paper

HW Lin, ER Nocera, F Olness, K Orginos, J Rojo… - Progress in Particle and …, 2018 - Elsevier
In the framework of quantum chromodynamics (QCD), parton distribution functions (PDFs)
quantify how the momentum and spin of a hadron are divided among its quark and gluon …

Electrochemically reconfigurable architected materials

X Xia, A Afshar, H Yang, CM Portela, DM Kochmann… - Nature, 2019 - nature.com
Architected materials can actively respond to external stimuli—such as mechanical forces,
hydration and magnetic fields—by changing their geometries and thereby achieve novel …

Electronic and magnetic properties of single-layer metal phosphorous trichalcogenides

BL Chittari, Y Park, D Lee, M Han, AH MacDonald… - Physical Review B, 2016 - APS
We survey the electronic structure and magnetic properties of two-dimensional (2D) MPX 3
(M= V, Cr, Mn, Fe, Co, Ni, Cu, Zn, and X= S, Se, Te) transition-metal chalcogenophosphates …