Results 161 to 170 of about 166,181 (310)

Protein-ligand binding affinities from large-scale quantum mechanical simulations

, 2012
The accurate prediction of protein-drug binding affinities is a major aim of computational drug optimisation and development. A quantitative measure of binding affinity is provided by the free energy of binding, and such calculations typically require ...
Fox, Stephen J, Fox, Stephen J.
core  

Vibrational assignments of two polymorphic forms of metaxolone by using DFT calculations and the SQM methodology [PDF]

, 2018
A theoretical study has been performed on the musclerelaxant 5-[(3, 5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one, of generic name metaxolone (MTX), by using the hybridB3LYP/6-31G calculations in the gas phase and theexperimental available infrared and ...
Brandan, Silvia Antonia, Iramain, Maximiliano Alberto, Márquez, María J., Ledesma, Ana Estela   +3 more
core  

Designed Lewis Acid–Base Passivation for High Performance Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
ABSTRACT Silicon's high cost and long energy payback time remain major barriers to the global expansion of solar power. In contrast, metal–halide perovskites offer abundant, solution‐processable absorbers, and have achieved efficiencies of 25%–30%, positioning them as strong competitors to silicon.
Afna Manaf, Hiba Shahulhameed, Bhabani Sankar Swain, Shengzhong (Frank) Liu, Adel Najar   +4 more
wiley   +1 more source

Unraveling MXene Oxidation Mechanisms Under Realistic Gas Environments by In Situ Gas‐Cell TEM

Advanced Functional Materials, EarlyView.
Real‐time visualization of MXene degradation reveals a fundamental oxidation mechanism under oxygen and moisture environments. Using in situ gas‐cell electron microscopy, this study demonstrates that oxygen degradation drives a thermodynamically controlled high‐temperature transformation into mixed rutile/anatase phases.
Yongfa Cheng, Kunmo Koo, Zizhen Cai, Paty Meza, Yu Wen, Byungseok Seo, Yukun Liu, Xiaobing Hu, Vinayak P. Dravid   +8 more
wiley   +1 more source

Spin polarized DFT calculations of metal borides

, 2014
The metal borides, in particular the diborides and hexaborides, contain stoichiometric forms that include insulators, semiconductors and superconductors.
Mackinnon, Ian D. R., Talbot, Peter C., Alarco, Jose A.   +2 more
core  

Magnetic‐Field Control of Surface States in CoFe2O4 Thin Films for Nitrate Electroreduction to Ammonia

Advanced Functional Materials, EarlyView.
Magnetic‐field‐assisted CVD of heterometallic single‐source precursors modulates thin‐film surface electronic structure and interfacial charge transfer. Field‐grown (Cobalt ferrite‐1T)CF‐1T films exhibit stabilized electronic states, lower kinetic barriers, and markedly enhanced nitrate‐to‐ammonia electrocatalysis versus (Cobalt ferrite‐0T) CF‐0T ...
Touraj Karimpour, Younes Mousazade, Simon Diel, Shilendra Kumar Sharma, Tisita Das, Nathália C. Verissimo, Thomas Fischer, Ziyaad Aytuna, Andreas Lichtenberg, Sudip Chakraborty, Marcel Risch, Sanjay Mathur   +11 more
wiley   +1 more source

Dynamic Interfacial Chemistry of Choline Chloride as Electrolyte Additive for Stable Zn‐Iodine Batteries

Advanced Functional Materials, EarlyView.
Choline chloride (ChCl) additive enables dynamic interface engineering in Zn‐I2 batteries by forming hydrophobic polyiodide complexes and a Zn‐stabilizing Ch+‐rich layer under electric field modulation. This dual‐function strategy suppresses iodine hydrolysis and dendrite formation, while optimizing Zn2+ solvation and transport for high‐efficiency ...
Xiaoyu Bi, Yuchuan Ren, Ao Yu, Linlin Yang, Ren He, Yapeng Cheng, Xingqi Chang, Xuan Lu, Yanting Xie, Qian Xue, Hu Yuan, Canhuang Li, Runzhou Huang, Jordi Jacas Biendicho, Chaoqi Zhang, Jian Shang, Andreu Cabot   +16 more
wiley   +1 more source

Ultrasmall High‐Entropy Materials: Nanoscale Effects, Synthesis, and Mechanistic Insights

Advanced Functional Materials, EarlyView.
This review article focuses on sub‐10 nm high‐entropy materials that combine nanoscale design with complex compositions for next‐generation applications. ABSTRACT Ultrasmall high‐entropy nanomaterials (USHENMs, <10 nm) merge multicomponent chemistry with size‐dependent effects, forming a distinct class of materials with unprecedented properties.
Yueyue He, Wenbo Wang, Simon Schweidler, Yanjiao Ma, Ben Breitung, Torsten Brezesinski   +5 more
wiley   +1 more source

A Dual‐Functional Electrolyte Additive for Highly Reversible Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
This study introduces tetrabutylammonium bromide (TBAB) as a dual‐function additive for aqueous zinc‐ion batteries. TBAB disrupts the hydrogen‐bond network of water while TBA+ adsorbs on Zn to improve interfacial wettability and regulate Zn2+ flux, resulting in suppressed dendrite growth and parasitic reactions. This synergy extended the lifespan of Zn|
Shirui Zhang, Shixun Wang, Jianen Zhang, Jun Liu, Jinfeng Xie, Wentao Tang, Li Guan, He Huang, Qi Xue, Chunyi Zhi   +9 more
wiley   +1 more source

Trace Sulfur‐Doping Boosts NiCo Heterostructured Catalyst for Selective Glycerol‐to‐Formic Acid Electroreforming

Advanced Functional Materials, EarlyView.
A sulfur‐doped Ni–Co heterostructured catalyst is rationally designed to regulate interfacial electronic and adsorption properties for selective glycerol electrooxidation. The synergistic Ni–Co active sites promote hydroxide activation and glycerol adsorption, enabling efficient formic acid production and durable hydrogen generation under continuous ...
Lingqin Shen, Jianchuan Jin, Auttaphon Chachvalvutikul, Ouardia Akdim, Graham J. Hutchings   +4 more
wiley   +1 more source