Results 191 to 200 of about 66,179 (347)

DFT insights into humic acid coordination of Cd(II) Cu(II) and Pb(II). [PDF]

Sci Rep
Elhaes H, Ibrahim MA.
europepmc   +1 more source

Solvent Effect On Electronic Transitions, Ph Effect, Theoretical Uv Spectrum, Homo Lumo Analysis Of 2,4-Dihydroxy-5- Fluoropyrimidine

, 2015
Iosr Journals, Richa Sharma, Brijesh Singh Yadav   +2 more
openalex   +1 more source

Theoretical Study of Tautomeric Equilibrium, the Stability, Polarizability, HOMO-LUMO Analysis and Acidity of 4,4-diméthyl-3,4-dihydroquinolin-2(1H)-one Derivatives [PDF]

, 2019
Lucie Affoué Bede, Benjamine Amon Assoma, Latyfatou Laye Alao, Denis Kicho Yapo, Soleymane Koné   +4 more
openalex   +1 more source

The Dynamic Energy Band Model of Contact‐Separation and Sliding Mode Triboelectric Charging of Polymers at the Metal‐Polymer Interface

Advanced Science, EarlyView.
Triboelectric charge generation at polymer‐metal interfaces arises from the interplay of intra‐ and inter transformation reactions of mechanochemically generated species, physical properties of polymers, environmental conditions. The direction and the magnitude of electron transfer between metal and polymer are dynamically governed by the relative ...
Sunay Dilara Ekim, Zelal Yavuz, Tuğba Demir Çalışkan, Hande Güler, H. Tarik Baytekin   +4 more
wiley   +1 more source

Addition of Amine-Substituted Heteroaromatic Rings to Alkynyl Bridging Ligands to Generate Phosphorescent Emitters Incorporating Iridaimidazoles with Fused Heterocyclic Rings. [PDF]

Inorg Chem
Martín-Escura C, Oñate E, Oliván M, López AM.   +3 more
europepmc   +1 more source

Toward the Synthetic Control of the HOMO−LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations

, 2010
Alvaro Muñoz‐Castro, Desmond MacLeod‐Carey, Cesar Morales‐Verdejo, I. Chávez, Juan M. Manríquez, Ramiro Arratia‐Pérez   +5 more
openalex   +2 more sources

Coordination of Cyanobacterial Nitrate Assimilation and Photosynthesis by a Novel PsbO‐Interacting Protein PirN

Advanced Science, EarlyView.
PirN was identified as a previously uncharacterized PsbO‐interacting protein specifically induced in nitrate‐grown cyanobacteria. Loss of PirN leads to coordinated downregulation of PsbO and the nitrate reductase NarB, causing decreased PSII activity and impaired growth under nitrate conditions. Complementation with either PsbO or NarB largely restores
Chengcheng Huang, Zhen Xiao, Haitao Ge, Gaojie Wang, Jinghui Dong, Yan Wang, Hang Yang, Xing Wang, Hui Gao, Zhongshu Wang, Huanling Yang, Yuanya Zhang, Xiahe Huang, Wu Xu, Weimin Ma, Wenqiang Yang, Yingchun Wang   +16 more
wiley   +1 more source

Quantum chemical profiling of protein mutations via fragment-based DFT. [PDF]

Front Mol Biosci
Leyva A, Niazi MKK.
europepmc   +1 more source

Molecular structure, NBO analysis, ï¬rst hyper polarizability, and homo-lumo studies of Ï€-extended tetrathiafulvalene (EXTTF) derivatives connected to Ï€-nitro phenyl by density functional method

, 2018
Tahar Abbaz, Amel Bendjeddou, Didier Villemin   +2 more
openalex   +2 more sources

Gradient Ion Beams Regulate Surface Group Modification to Enhance Interfacial Charge Transport in Triboelectric Polymers

Advanced Science, EarlyView.
This study addresses the core scientific question of atomic‐scale structural units and their assembly mechanisms by integrating ion implantation technology— originally developed in nuclear physics research—with flexible intelligent polymers. Through this interdisciplinary approach, we have enabled on‐demand customization of surface functionalities and ...
Yi Chen, Yuliang Yao, Xinya Shen, Meiling Gong, Chuan Xu, Chunliang Zhou, Fuqiu Ma, Jian Zhang, Xiangyu Chen, Yanxia Liang, Engang Fu, Yong Fan   +11 more
wiley   +1 more source