Results 191 to 200 of about 764,877 (372)

DFT Study of 7-R-3methylquinoxalin-2(1H)-ones (R=H; CH3; Cl) as Corrosion Inhibitors in Hydrochloric Acid

, 2012
Zineb El Adnani, Mohammed Mcharfi, M. Sfaira, Mohammed Benzakour, Adil Touimi Benjelloun, M. Ebn Touhamı, Belkheir Hammouti, M. Taleb   +7 more
openalex   +1 more source

In Situ XAFS, XRD, and DFT Characterization of the Sulfur Adsorption Sites on Cu and Ce Exchanged Y Zeolites

, 2022
Henry J. Sokol, Amani M. Ebrahim, Stavros Caratzoulas, Anatoly I. Frenkel, Julia A. Valla   +4 more
openalex   +2 more sources

Mechanochemistry‐Assisted Solvent‐Free Supramolecular Engineering for Atomic‐Layered Carbon Nitride Nanosheets with Enhanced Photocatalytic Hydrogen Evolution

Advanced Functional Materials, EarlyView.
A solvent‐free mechanochemistry‐enabled supramolecular engineering strategy is developed to directly synthesize covalent‐interconnected two‐dimensional atomic‐layered carbon nitride nanosheets photocatalyst, bypassing conventional top‐down exfoliation requirements.
Fanglei Yao, Jingwen Sun, Huiru Duan, Yongsheng Fu, Jin Wang, Liming Dai, Jingsan Xu, Junwu Zhu   +7 more
wiley   +1 more source

An Accurate Alternative to Hybrid Functionals for Germanium: DFT+α. [PDF]

J Phys Chem C Nanomater Interfaces
Abdurrazaq A, Lot R, Jay A, Herrero-Saboya G, Richard N, Martin-Samos L, Hémeryck A, de Gironcoli S.   +7 more
europepmc   +1 more source

Dynamic Control of Synaptic Plasticity by Competing Ferroelectric and Trap‐Assisted Switching in IGZO Transistors with Al2O3/HfO2 Dielectrics

Advanced Functional Materials, EarlyView.
A frequency‐tunable ferroelectric synaptic transistor based on a buried‐gate InGaZnO channel and Al2O3/HfO2 dielectric stack exhibits linear and reversible weight updates using single‐polarity pulses. By switching between ferroelectric and trap‐assisted modes depending on input frequency, the device simplifies neuromorphic circuit design and achieves ...
Ojun Kwon, Dong Ho Lee, Seyoung Oh, Jongwon Yoon, Hyo‐Bae Kim, Ji‐Hoon Ahn, Woojin Park, Han Seul Kim, Byungjin Cho   +8 more
wiley   +1 more source

Meta^QM: Exploring the Role of QM Calculations in Drug Metabolism Prediction. [PDF]

Int J Mol Sci
Macorano A, Vittorio S, Mazzolari A, Pedretti A, Vistoli G.   +4 more
europepmc   +1 more source

A Survey of the Ionization Energies of the DNA Nitrogenous Bases via DFT-Based Calculations of their Potential Energy Surfaces [PDF]

, 2016
Hwoi Chan Kwon, Zachary P. Chen, Aaron Z. Watson, V. M. Andrianarijaona   +3 more
openalex   +1 more source

A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study

, 2023
Minhajul Islam
openalex   +1 more source

Synthesis and Electronic Structure of the Fractionally Occupied Double Perovskite EuTa2O6 with Ordered Europium Vacancies

Advanced Functional Materials, EarlyView.
Two‐dimensional electronic states are the foundation of modern semiconductor technology. Here, we report molecular‐beam epitaxy growth of fractional double perovskite, EuTa2O6. Reciprocal space mapping and transmission electron microscopy confirm a layered ordering of A‐site cations.
Tobias Schwaigert, Ali Barooni, Benjamin Gregory, Paul Malinowski, Anirudh Tenneti, Sonia Hasko, Brenan Palazzolo, Jeffrey W Hodgson, Brendan Faeth, Patrick M. Woodward, Kyle M. Shen, Andrej Singer, Maryam Ghazisaeidi, Salva Salmani‐Rezaie, Darrell G. Schlom, Kaveh Ahadi   +15 more
wiley   +1 more source

Density functional theory calculations, vibration spectral analysis and molecular docking of the antimicrobial agent 6-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-{[2-(morpholin-4-yl)ethyl] sulfanyl}pyrimidin-4(3H)-one

Open Chemistry, 2018
Almutairi Maha S., Soumya S., Al-Wabli Reem I., Joe I. Hubert, Attia Mohamed I.   +4 more
doaj   +1 more source