Results 81 to 90 of about 379,294 (295)
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
Efficient Charge Transport in Zero‐Dimensional Perovskite for Ultrahigh‐Sensitivity X‐Ray Detection
Advanced Functional Materials, EarlyView.A novel mono‐octahedral 0D Bi‐based Dpy3Bi2I12 perovskite strengthens the internal hydrogen bonds and forms a quasi‐2D lattice, exhibits exceptional charge transport and mobility, achieving high X‐ray sensitivity and ultralow‐dose imaging, and setting a new benchmark for 0D detector performance.
Xin Song +16 more
wiley +1 more source
Computational and Structural Biotechnology Journal, 2016 In silico analysis of DNA sequences is an important area of computational biology in the post-genomic era. Over the past two decades, computational approaches for ab initio prediction of gene structure from genome sequence alone have largely facilitated ...
Ying Huang, Shi-Yi Chen, Feilong Deng
doaj +1 more source
Advanced Functional Materials, EarlyView.Synergistic interfacial strategy between inorganic ceramic fillers and polymer chains effectively inhibit particle aggregation and interfacial incompatibility. complex covalent and non‐covalent interfacial interactions promote superior uniformity, ultra‐high ceramic filler loading, and strong grain‐to‐grain connectivity, thereby enabling the ...
HakSu Jang +20 more
wiley +1 more source
Theoretical Model of EphA2-Ephrin A1 Inhibition
Molecules, 2018 This work aims at the theoretical description of EphA2-ephrin A1 inhibition by small molecules. Recently proposed ab initio-based scoring models, comprising long-range components of interaction energy, is tested on lithocholic acid class inhibitors of ...
Wiktoria Jedwabny +2 more
doaj +1 more source
Collective Modes in Light Nuclei from First Principles
, 2013 Results for ab initio no-core shell model calculations in a symmetry-adapted SU(3)-based coupling scheme demonstrate that collective modes in light nuclei emerge from first principles.
Caprio, M. A. +9 more
core +1 more source
Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals
Advanced Functional Materials, EarlyView.Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser +6 more
wiley +1 more source
Performance comparison of ab initio protein structure prediction methods
Ain Shams Engineering Journal, 2019 Wet Lab methods used to resolve the native structure of a given protein such as X-ray Diffraction and NMR spectroscopy are time-consuming, expensive, and could be done multiple times due to failure.
Mohamad Yousef +2 more
doaj +1 more source
Spin Defects in Hexagonal Boron Nitride as 2D Strain Sensors
Advanced Functional Materials, EarlyView.We demonstrate that boron‐vacancy (VB${\rm V}_{\rm B}$) centers in hexagonal boron nitride (hBN) enable quantitative strain sensing with sub‐micrometer resolution. Using this approach under continuously tunable in‐plane stress, we precisely quantify strain‐induced shifts of the E2g${\rm E}_{2{\rm g}}$ Raman mode in multilayer hBN, establishing VB${\rm ...
Zhao Mu +7 more
wiley +1 more source
Ab Initio Few-Mode Theory for Quantum Potential Scattering Problems
Physical Review X, 2020 Few-mode models are a cornerstone of the theoretical work in quantum optics, with the famous single-mode Jaynes-Cummings model being only the most prominent example.
Dominik Lentrodt, Jörg Evers
doaj +1 more source