Results 111 to 120 of about 4,874,213 (359)

DFT studies of 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate compound

Düzce Üniversitesi Bilim ve Teknoloji Dergisi
In the study, the title compound 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate (PIP) was deliberated spectroscopically.
Cemile Baydere Demir
doaj   +1 more source

Some quantum chemical study on the structural properties of three unsymmetrical Schiff base ligands

Bulletin of the Chemical Society of Ethiopia, 2014
In this studythree Schiff base ligands derived of 2-hydroxybenzaldehyde: H2L1, H2L2 and H2L3 have been subjected to theoretical studies by using density functional theory (DFT) calculations.
I. Sheikhshoaie, V. Saheb, P. Iranmanesh
doaj   +1 more source

Front Cover: Relativistic Density Functional NMR Tensors Analyzed with Spin‐free Localized Molecular Orbitals (ChemPhysChem 1/2023) [PDF]

, 2023
Alberto Fernández‐Alarcón, Jochen Autschbach   +1 more
openalex   +1 more source

Copper‐based Materials for Photo and Electrocatalytic Process: Advancing Renewable Energy and Environmental Applications

Advanced Functional Materials, EarlyView.
Cu‐based catalysts as a cornerstone in advancing sustainable energy technologies are fully reviewed in this manuscript, highlighting their potential in photo‐ and electrocatalysis. It includes metallic copper, copper oxides, copper sulfides, copper halide perovskites, copper‐based metal–organic frameworks (MOFs), and covalent organic frameworks (COFs),
Jéssica C. de Almeida, Yanjie Wang, Thais A. Rodrigues, Paulo H. H. Nunes, Vagner R. de Mendonça, Paulo H. E. Falsetti, Leticia V. Savazi, Tao He, Alexandra V. Bardakova, Aida V. Rudakova, Jie Tian, Alexei V. Emeline, Osmando F. Lopes, Antonio Otavio T. Patrocínio, Jia Hong Pan, Caue Ribeiro, Detlef W. Bahnemann   +16 more
wiley   +1 more source

MnI‐Functionalized Covalent Organic Framework as Efficient Electrocatalyst for CO2 Reduction in a Catholyte‐Free Zero‐Gap Electrolyzer

Advanced Functional Materials, EarlyView.
This work demonstrates the successful integration of a phenanthroline‐based 2D COF with MnI catalytic sites into a catholyte‐free membrane‐electrode‐assembly cell for CO2 electroreduction. The crystalline COF actively suppresses Mn⁰–Mn⁰ dimerization, achieving a turnover frequency of 617 h⁻¹ at 2.8 V (full‐cell potential), and enabling stable operation.
Laura Spies, Marcos Eduardo G. Carmo, Gonçalves J. Marrenjo, Stephan Reuther, Patrick Ganswindt, Antonio Otavio T. Patrocinio, Thomas Bein, Osmando F. Lopes, Jenny Schneider   +8 more
wiley   +1 more source

Molecular structure and bonding: the qualitative molecular orbital approach by B. M. Gimarc [PDF]

, 1979
G. W. A. Fowles
openalex   +1 more source

Copper Doping Enhances the Activity and Selectivity of Atomically Precise Ag44 Nanoclusters for Photocatalytic CO2 Reduction

Advanced Functional Materials, EarlyView.
By a simple anti‐Galvanic reaction, up to six copper atoms could be preferably doped into the Ag2(SR)5 staple motifs and Ag20 dodecahedral shell of an atomically precise Ag44(SR)30 nanocluster. When anatase TiO2 is used as substrate, the (AgCu)44/TiO2 photocatalyst exhibited much improved activity in photocatalytic CO2 reduction compared to Ag44/TiO2 ...
Ye Liu, Xi Zheng, Xiufan Liu, Tengyuan Gao, Nicola Pinna, Yu Wang   +5 more
wiley   +1 more source

Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method [PDF]

, 2019
Hocheol Lim, Jung-Ho Chun, Xuemei Jin, Jongwan Kim, JeongHyeok Yoon, Kyoung Tai No   +5 more
openalex   +1 more source

Enhancing CoFe Catalysts with V2CTX MXene‐Derived Materials for Anion Exchange Membrane Electrolyzers

Advanced Functional Materials, EarlyView.
MXene dervied CoFe composites show increased initial Oxygen Evolution Reaction (OER) activity compared to the pure CoFe and MXene in an Anion Exchange Membrane device. Vanadium vacancies in the MXene plays a role in increased OER activity and hinders Fe leaching in the AEM device over using the pure V2C MXene as a support material for the CoFe ...
Can Kaplan, Karuppasamy Dharmaraj, Thorsten Schultz, Leiqiang Qin, Ningjun Chen, Danielle A. Douglas‐Henry, Bastian Schmiedecke, Merve Buldu‐Akturk, Axel Zuber, Iris Dorbandt, Maximilian Reinhardt, Yael Rodriguez‐Ayllon, Yan Lu, Valeria Nicolosi, Norbert Koch, Johanna Rosen, Michelle P. Browne   +16 more
wiley   +1 more source

TOPOLOGIA DOS ORBITAIS MOLECULARES DE POLIENOS PARA DEDUZIR ENERGIAS RELATIVAS E AVALIAR AROMATICIDADE

Química Nova
A didactic alternative approach is proposed for deducing the molecular orbital topology of acyclic and cyclic polyenes and then evaluating their bonding, antibonding, and nonbonding character.
Silvio Cunha
doaj   +1 more source