Results 61 to 70 of about 1,191,748 (291)

Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects

open access: yesHeliyon, 2020
Photovoltaic properties of solar cells based on fifteen organic dyes have been studied in this work. B3LYP/6-311G (d,p) methods are realized to obtain geometries and optimize the electronic properties, optical and photovoltaic parameters for some ...
A. El Assyry   +5 more
doaj  

Physical model for the frequency dependence of time-dependent dielectric breakdown (TDDB)

open access: yesAIP Advances, 2023
A molecular physics-based model is presented for understanding the frequency dependence of time-dependent dielectric breakdown (TDDB). The fundamental physics behind the frequency dependence comes from the relative dielectric constant ɛr, which is known ...
J. W. McPherson
doaj   +1 more source

Understanding and measuring mechanical signals in the tumor stroma

open access: yesFEBS Open Bio, EarlyView.
This review discusses cancer‐associated fibroblast subtypes and their functions, particularly in relation to extracellular matrix production, as well as the development of 3D models to study tumor stroma mechanics in vitro. Several quantitative techniques to measure tissue mechanical properties are also described, to emphasize the diagnostic and ...
Fàtima de la Jara Ortiz   +3 more
wiley   +1 more source

Rovibrational Transitions in HCl due to Collisions with H2: Spin-free and Hyperfine-resolved Transitions

open access: yesThe Astrophysical Journal
Hydrogen chloride (HCl) is a key repository of chlorine in the interstellar medium. Accurate determinations of its abundance are critical to assessing the chlorine elemental abundance and constraining stellar nucleosynthesis models.
Daniel Hoffman   +7 more
doaj   +1 more source

Multiscale modelling of liquids with molecular specificity [PDF]

open access: yes, 2006
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the full molecular nature of the system where it is of interest and coarse-graining it elsewhere. This is made possible
arxiv   +1 more source

Beyond digital twins: the role of foundation models in enhancing the interpretability of multiomics modalities in precision medicine

open access: yesFEBS Open Bio, EarlyView.
This review highlights how foundation models enhance predictive healthcare by integrating advanced digital twin modeling with multiomics and biomedical data. This approach supports disease management, risk assessment, and personalized medicine, with the goal of optimizing health outcomes through adaptive, interpretable digital simulations, accessible ...
Sakhaa Alsaedi   +2 more
wiley   +1 more source

Influence of dewetting on the crystallization behavior of CuCl₂ in the presence of BSA during evaporation in a Petri dish

open access: yesHeliyon, 2019
The overall structure of dihydrate cupric chloride (CuCl2 * 2H2O) crystallization patterns in the presence of bovine serum albumin (BSA) in a Petri dish is influenced by dewetting. The dewetting behavior, which can be either before or after initial CuCl2
Nicolaas Busscher   +5 more
doaj  

Metal–Organic Frameworks in Modern Physics: Highlights and Perspectives

open access: yesAdvanced Science, 2019
Owing to the synergistic combination of a hybrid organic–inorganic nature and a chemically active porous structure, metal–organic frameworks have emerged as a new class of crystalline materials.
Yuri A. Mezenov   +4 more
doaj   +1 more source

High-Order Harmonic Generation and Molecular Orbital Tomography: Characteristics of Molecular Recollision Electronic Wave Packets [PDF]

open access: yes, 2008
We investigate the orientation dependence of molecular high-order harmonic generation (HHG) both numerically and analytically. We show that the molecular recollision electronic wave packets (REWPs) in the HHG are closely related to the ionization potential as well as the particular orbital from which it ionized.
arxiv   +1 more source

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