Results 31 to 40 of about 4,981 (238)

A conceptual DFT approach towards analysing toxicity

Journal of Chemical Sciences, 2005
The applicability of DFT -based descriptors for the development of toxicological structure - activity relationships is assessed. Emphasis in the present study is on the quality of DFT -based descrip- tors for the development of toxicological QSARs and, more specifically, on the potential of the electrophili - city concept in predicting toxicity of ...
U. Sarkar, D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan, V. Subramanian   +5 more
openaire   +2 more sources

A CONCEPTUAL DFT STUDY OF THE CHEMICAL REACTIVITY OF MAGNESIUM OCTAETHYLPORPHYRIN (MgOEP) AS PREDICTED BY THE MINNESOTA FAMILY OF DENSITY FUNCTIONALS

Química Nova
The Minnesota family of density functionals has been assessed for the calculation of the molecular structure and electronic properties of a Mg(II)-porphyrin, namely Magnesium Octaethylporphyrin (MgOEP).
Juan Frau, Francisco Muñoz, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Computational molecular characterization of the flavonoid rutin

Chemistry Central Journal, 2010
In this work, we make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of the flavonoid Rutin, as well as to predict the infrared (IR) and ultraviolet (UV-Vis)
Piñón-Miramontes Manuel, Pérez-Hernández Antonino, Flores-Holguín Norma, Payán-Gómez Sergio A, Glossman-Mitnik Daniel   +4 more
doaj   +1 more source

Entropy‐Driven Design of Low‐Melting‐Point Alloys via Compositionally Complex Strategy

Advanced Engineering Materials, EarlyView.
Conventional low‐melting‐point alloys (LMPAs) are limited by a narrow compositional space and inherent property trade‐offs. This review presents an entropy‐driven design strategy that overcomes these limitations, ushering in a new class of low‐melting‐point compositionally complex alloys (LMCCAs).
Yinghui Shang, Jianxiang Zhao, Zhaoqi Chen, Hao Gong, Yinsen Yan, Junlei Tao, Yong Yang   +6 more
wiley   +1 more source

Cryogenic Deformation Behavior of TiAl and Insights Into Embrittlement After High‐Temperature Exposure Combined With Secondary Ion Mass Spectroscopy of Near Surface Chemistry

Advanced Engineering Materials, EarlyView.
Near‐surface deuterium enrichment profiles for different microstructural types of TiAl after exposure at 700 °C in a heavy water‐containing environment. The deuterium levels are significantly higher than expected from natural occurrence, indicating that the heavy water dissociated during the exposure treatment and entered the specimens.
Jonathan D. H. Paul, Alexander Welle, Dirk Matthiessen, Michael Oehring, Fritz Appel, Florian Pyczak   +5 more
wiley   +1 more source

L-cysteine sequestering methyl glyoxal prevents protein glycation: a combined in vitro and in silico evaluation

Current Issues in Pharmacy and Medical Sciences
Reactive carbonyl species such as methylglyoxal (MGO) act as potent glycating agents that are implicated in several oxidative stress-induced diseases, including, but not limited to, cancer, diabetes and neurodegenerative diseases such as Alzheimer’s and ...
Lavilla Misshell L., Lavilla Charlie Jr Aguilar, Burnea Francis Kirby B., Inutan Ellen D.   +3 more
doaj   +1 more source

Electrospun Wood‐Derived Biopolymers as Electrodes in Electrochemical Energy Storage Technologies

Advanced Functional Materials, EarlyView.
Electrospinning transforms wood‐derived cellulose and lignin into architecturally defined, binder‐free carbon electrodes with tuneable porosity and functionality. This review shows how fibre design enables decoupled charge and mass transport, enhancing performance across battery systems, while identifying key challenges in spinnability, scalability ...
Michael W. Thielke, Hattie R. Chisnall, Jesus Vazquez Chavez, Ana B. Jorge Sobrido   +3 more
wiley   +1 more source

Chitin‐Derived Carbon‐Metal Functional Materials

Advanced Functional Materials, EarlyView.
Functional carbon materials are synthesized from combination of biopolymer (chitin) and iron precursors. The resultant material exhibits superior surface area and adsorptive properties compared to carbon materials synthesized directly from pure chitin.
Herry Fang, Chao Hsuan (Joseph) Sung, Haitao Yu, Ezra Sarmiento, Katarina Kotanchek, Ryan Christopher Lee, Michelle Chan, David Kisailus   +7 more
wiley   +1 more source

Gradient‐Conductivity Architecture Enables Synchronous Enhancement of Sensitivity and Detection Range in Multifunctional All‐Paper Sensors

Advanced Functional Materials, EarlyView.
A gradient‐engineered all‐paper sensor is fabricated by integrating MXene and in situ grown AgNPs within hierarchical cellulose networks. The device breaks the sensitivity–detection range trade‐off through cascaded conductive pathways, enabling ultrahigh pressure sensitivity, humidity–pressure decoupled dual‐mode sensing, and outstanding EMI shielding,
Ao Li, Jun Xu, Dezhong Xu, Zhaohui Zhang, Jiyi Li, Daxian Cao, Kefu Chen, Mizi Fan   +7 more
wiley   +1 more source

DFT in catalysis: Complex equations for practical computing applications in chemistry

Digital Chemical Engineering
Density Functional Theory (DFT) has become the cornerstone of modern computational catalysis, providing a practical balance between accuracy and efficiency in describing molecular structure, bonding, and reactivity.
Artur Brotons Rufes, Sergio Posada Pérez, Albert Poater   +2 more
doaj   +1 more source