Results 71 to 80 of about 1,053,365 (324)
Ab initio nonrigid X-ray nanotomography
Nature Communications, 2019 Radiation induced sample deformation can be a limiting factor for X-ray imaging resolution at the nanoscale. The authors report a tomographic model that estimates and accounts for morphological changes during data acquisition and enables reconstruction ...
Michal Odstrcil +7 more
doaj +1 more source
Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle [PDF]
, 2017 Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells.
Kermode, James R., Swinburne, Thomas D.
core +2 more sources
Advanced Functional Materials, EarlyView.From a database of 170 pentagonal 2D materials, 4 candidates exhibiting altermagnetic ordering are screened. Furthermore, the spin‐splitting and unconventional boundary states in the pentagonal 2D altermagnetic monolayer MnS2 are investigated. A MnS2‐based altermagnetic tunneling junction is designed and, through ab initio quantum transport simulations,
Jianhua Wang +8 more
wiley +1 more source
Indonesian Journal of Chemistry, 2010 Ab initio calculations have been performed in order to investigate the conformational characteristics of p-(nitro)methoxycalix[4]arene and p-(tert-butyl)methoxycalix[4]arene.
Hanggara Sudrajat +3 more
doaj +1 more source
Deep learning sequence-based ab initio prediction of variant effects on expression and disease risk
Nature Genetics, 2018 Key challenges for human genetics, precision medicine and evolutionary biology include deciphering the regulatory code of gene expression and understanding the transcriptional effects of genome variation.
Jian Zhou +5 more
semanticscholar +1 more source
Ab initio theory and modeling of water [PDF]
Proceedings of the National Academy of Sciences of the United States of America, 2017 Significance Water is vital to our everyday life, but its structure at a molecular level is still not fully understood from either experiment or theory. The latter is hampered by our inability to construct a purely predictive, first principles model. The
Mohan Chen +10 more
semanticscholar +1 more source
Ab initio based thermal property predictions at a low cost : an error analysis [PDF]
, 2014 Ab initio calculations often do not straightforwardly yield the thermal properties of a material yet. It requires considerable computational efforts, for example, to predict the volumetric thermal expansion coefficient alpha(V) or the melting temperature
Cottenier, Stefaan +3 more
core +1 more source
Advanced Functional Materials, EarlyView.Electric control of magnetic tunnel junctions offers a path to drastically reduce the energy requirements of the device. Electric field control of magnetization can be realized in a multitude of ways. These mechanisms can be integrated into existing spintronic devices to further reduce the operational energy.
Will Echtenkamp +7 more
wiley +1 more source
High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy
npj Computational MaterialsMolecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-used in various disciplines. In the past decades, nearly all ab initio MD and machine-learning MD have been based on the general-purpose central/graphics processing ...
Pinghui Mo +23 more
doaj +1 more source
Advanced Functional Materials, EarlyView.The chemical composition and band alignment are systematically investigated at the TiO2/InP heterointerface. Thin TiO2 films are deposited by ALD on atomically ordered, P‐terminated p‐InP(100). By combining UPS, XPS, and ab initio molecular dynamics, the atomistic structure and electronic alignment are revealed.
Mohammad Amin Zare Pour +11 more
wiley +1 more source