Results 131 to 140 of about 22,644 (262)

Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT

Journal of Chemistry, 2018
This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity
Juan Frau, Daniel Glossman-Mitnik
doaj   +1 more source

In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated From Rosaceae as a Computational Peptidology Approach. [PDF]

Front Chem, 2021
Flores-Holguín N, Frau J, Glossman-Mitnik D.   +2 more
europepmc   +1 more source

Photoconductivity‐Driven Quantum Efficiency Gain in Inorganic Ruddlesden‐Popper Layered Cs2PbBr2I2 Perovskite Photodetector for Visible Light Detection

Advanced Functional Materials, EarlyView.
Rational halogen mixing strategy was employed to shift the bandgap of Cs2PbBr2I2 from ultraviolet to visible region, enabling first realization of a visible‐light photodetector with this 2D layered Ruddlesden‐Popper perovskite material. Under illumination, light‐induced internal field forms and drives trap‐mediated persistent photoconductivity ...
Md Fahim Al Fattah, Asif Abdullah Khan, Saikiran Khamgaonkar, Majid Haji Bagheri, Danyah Khan, Md Rasidul Islam, Mahmoud Almadoun, Aixi Pan, Alexander Li, Marwa Abd‐Ellah, Vivek Maheshwari, Dayan Ban   +11 more
wiley   +1 more source

Substitution Effects in Aryl Halides and Amides into the Reaction Mechanism of Ullmann-Type Coupling Reactions

Molecules
In this article, we present a comprehensive computational investigation into the reaction mechanism of N-arylation of substituted aryl halides through Ullmann-type coupling reactions.
Rocío Durán, César Barrales-Martínez, Fabián Santana-Romo, Diego F. Rodríguez, Flavia C. Zacconi, Barbara Herrera   +5 more
doaj   +1 more source

Enhanced Nitric Oxide Electroreduction to Ammonia via Modulating Spin‐Polarization of Fe Single‐Atom Catalysts

Advanced Functional Materials, EarlyView.
A strategic spin‐polarization suppression in Fe single‐atom catalysts is proposed to enhance electrocatalytic reduction of NO to NH3. Employing a top‐down electrospinning strategy, self‐supported FeSAC with Fe‐N3S1 coordination structure and spin‐state transition is engineered from high‐spin to low‐spin.
Jialing Song, Ziqi Wei, Lupeng Han, Zhenlin Wang, Chenghao Fan, Donglin Han, Chunwei Dong, Haiyan Duan, Xiyang Wang, Sam Fong Yau Li, Eslam Hamed, Ming Xie, Emiliano Cortés, Dengsong Zhang   +13 more
wiley   +1 more source

Exploring the Chemical and Pharmaceutical Potential of Kapakahines A–G Using Conceptual Density Functional Theory-Based Computational Peptidology

Computation
Kapakahines A–G are natural products isolated from the marine sponge Carteriospongia sp., characterized by complex molecular architectures composed of fused rings and diverse functional groups.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Synthesis, Computational Pharmacokinetics Report, Conceptual DFT-Based Calculations and Anti-Acetylcholinesterase Activity of Hydroxyapatite Nanoparticles Derived From Acorus Calamus Plant Extract. [PDF]

Front Chem, 2021
Pradeep S, Jain AS, Dharmashekara C, Prasad SK, Akshatha N, Pruthvish R, Amachawadi RG, Srinivasa C, Syed A, Elgorban AM, Al Kheraif AA, Ortega-Castro J, Frau J, Flores-Holguín N, Shivamallu C, Kollur SP, Glossman-Mitnik D.   +16 more
europepmc   +1 more source

Chiral Nanohoops as an Efficient Spin Polarization System

Advanced Functional Materials, EarlyView.
Chiral conjugated nanohoops with a central dibenzopentalene unit exhibit 90% spin polarization at low voltage and high conductivity. These properties make them ideal components in molecular spintronics applications. Abstract A central challenge in molecular spintronics is to achieve a high spin polarization at low operating voltages and ambient ...
Anu Gupta, Philipp Seitz, Mathias Hermann, Birgit Esser, Ron Naaman   +4 more
wiley   +1 more source

Intrabandgap States Engineering in Functionalized Nanodiamond to Generate Solvated Electrons for Photocatalysis Under Solar Illumination

Advanced Functional Materials, EarlyView.
The negative electron affinity of diamond allows to emit highly reductive electrons. By introducing intra‐bandgap states and an optimized electron transfer mechanism by surface functionalization with Ru(bpy)3, the formation of solvated electrons is achieved upon solar irradiation.
Benjamin Kiendl, Arsène Chemin, Adam H. Day, Rocio B. Rodriguez, Sneha Choudhury, Franziska Buchner, Kaan Atak, Christoph Merschjann, Emina Hadzifejzovic, Tim D. W. Claridge, Karin Larsson, Amélie Venerosy, Mailis M. Lounasvuori, Natalia Zabarska, Boyan Iliev, Thomas J. S. Schubert, Hugues A. Girard, Jean‐Charles Arnault, John S. Foord, Tristan Petit, Anke Krueger   +20 more
wiley   +1 more source

Fluoride‐Free Adhesives for Low Surface Energy Fluorinated Substrates

Advanced Functional Materials, EarlyView.
A universal, fluoride‐free adhesive achieves a record 4.91 MPa bond strength on PTFE by leveraging amine/amide dipole–dipole interactions, without fluorinated components. This sustainable strategy overcomes the environmental and performance limits of PFAS‐based adhesives, enabling robust, eco‐conscious bonding across diverse materials.
Siqi Zheng, Yifeng Sheng, Shiqian Tan, Yuxuan Sun, Linling Li, He Zhu, Qi Zhang, Shiping Zhu   +7 more
wiley   +1 more source