Results 231 to 240 of about 93,451 (264)

DFT calculations of initial localized corrosion of aluminum : Influence of aqueous ad-layer, chloride ions, and intermetallic particles

, 2019
Min Liu
openalex   +1 more source

Exciton Binding Energy Modulation in 2D Perovskites: A Phenomenological Keldysh Framework

Advanced Functional Materials, EarlyView.
The intrinsic screening effects are successfully decoupled from structural distortion by rigorously designing a series of 2D perovskites. This enabled us to demonstrate how the dielectric environment modulates the quasiparticle bandgap and exciton binding energy.
Kitae Kim, Namhee Kwon, Sang Woo Park, Wonsik Kim, Seunghwan Kim, Eunki Yoon, Aelim Ha, Donggyu Lee, Young Yong Kim, Jong‐Cheol Lee, Sungho Lee, Junghan Lee, Kyu Hyoung Lee, Yeonjin Yi, Ki‐Ha Hong, Soohyung Park   +15 more
wiley   +1 more source

Melt Grafting of Geometry‐Tailored Voltage Stabilizers for High‐Performance Polypropylene Insulation

Advanced Functional Materials, EarlyView.
A scalable one‐step melt grafting strategy is developed to enhance the dielectric properties of isotactic polypropylene by covalently incorporating thermally stable aromatic voltage stabilizers. This solvent‐free approach improves volume resistivity and DC breakdown strength through deep trap formation and charge localization, offering a sustainable ...
Nazirul Mubin bin Normansah, Taehoon Kwon, Hana Kim, Shin‐Ki Hong, Seung Won Lee, Se Hee Lee, Ik‐Su Kwon, Masahiro Kozako, Minhee Kim, Seunggun Yu   +9 more
wiley   +1 more source

Influence of hydrogen on the elastic properties and dislocation behavior in Fe-Cr and Fe-Ni alloys by DFT calculations. [PDF]

Sci Rep
Shi Y, Yu X, Chen C, Yu H.
europepmc   +1 more source

Selective Charge Injection via Topological van der Waals Contacts for Barrier‐Free p‐Type TMD Transistors

Advanced Functional Materials, EarlyView.
 Topological van der Waals contacts represent a new class of electrodes for 2D semiconductors, enabling precise control of the Schottky barrier height (SBH) and contact resistance (RC) through interlayer distance and orbital hybridization engineering. In Se‐based transition metal dichalcogenides, these contacts achieve an ultralow SBH of 7 meV, RC of 0.
Soheil Ghods, Ho‐Chan Jang, Jun‐Hui Choi, Min Woo Kim, Hyunjin Lee, Tae‐Hoon Kim, Keun Heo, Hyung Jun Kwun, Taehun Lee, Yoon Kyeung Lee, Sang Hoon Lee, Seung‐Il Kim, Woonhyuk Baek, Sukang Bae, Ji‐Yun Moon, Jae‐Hyun Lee   +15 more
wiley   +1 more source

An Analysis of Regularized Second-Order Energy Expressions in the Context of Post-HF and KS-DFT Calculations: What Do We Gain and What Do We Lose? [PDF]

J Chem Theory Comput
Sawicki I, Triglione V, Jana S, Śmiga S.   +3 more
europepmc   +1 more source

DFT and TD-DFT calculations to estimate the photovoltaic parameters of some metal-free dyes based on triphenylamine: the influence of inserting an auxiliary electron-withdrawing group on DSSC's performance. [PDF]

RSC Adv
Khadiri A, Thakur A, Warad I, Zarrok H, Oudda H, Beraich M, Bazzi L, Zarrouk A.   +7 more
europepmc   +1 more source

Nickel-Catalyzed Defluorinative Asymmetric Cyclization of Trifluoromethyl-Substituted 1,6-Enynes: Insights from Dft Calculations on the Reaction Mechanism and Selectivity

Qiang Zhang, Jinzhao Wang, Rongxiu Zhu, Dongju Zhang   +3 more
openalex   +1 more source

Fullerene-Functionalized Cellulosic Hydrogel Biosensor with Bacterial Turn-on Fluorescence Response Derived from Carboxymethyl Cellulose for Intelligent Food Packaging with DFT Calculations and Molecular Docking. [PDF]

Gels
Tohamy HS.
europepmc   +1 more source

Interpreting the Ultrahigh Removal Behaviours of Aniline and 3,4-Diaminotoluene on Aromatic Carbon-Rich Magnetic Polymer: Statistical Modelling, Dft Quantitative Calculations and New Perspectives

Zhengwen Wei, Liuqing Li, Wei Wang, Wankui Ni, Xiang‐fei Lü, Giuseppe Mele, Zhenya Jiang   +6 more
openalex   +1 more source