Results 1 to 10 of about 5,869 (242)

Adenine and 2-aminopurine: paradigms of modern theoretical photochemistry. [PDF]

Proc Natl Acad Sci U S A, 2006
Distinct photophysical behavior of nucleobase adenine and its constitutional isomer, 2-aminopurine, has been studied by using quantum chemical methods, in particular an accurate ab initio multiconfigurational second-order perturbation theory.
Serrano-Andrés L, Merchán M, Borin AC.
europepmc   +4 more sources

Theoretical Studies on the Binding Mode and Reaction Mechanism of TLP Hydrolase kpHIUH

Molecules, 2021
In this work, we have investigated the binding conformations of the substrate in the active site of 5-HIU hydrolase kpHIUH and its catalytic hydrolysis mechanism.
Xixi Wang, Jiankai Shan, Wei Liu, Jing Li, Hongwei Tan, Xichen Li, Guangju Chen   +6 more
doaj   +1 more source

Carbon dots: An innovative luminescent nanomaterial

Aggregate, 2022
In recent years, carbon dots (CDs), including carbon nanodots, carbonized polymer dots, carbon quantum dots, and graphene quantum dots have attracted a mounting interest as readily accessible, nontoxic, and relatively inexpensive carbon‐based ...
Yuxin Shi, Huimin Xu, Ting Yuan, Ting Meng, Hao Wu, Jianqiao Chang, Haoyu Wang, Xianzhi Song, Yunchao Li, Xiaohong Li, Yang Zhang, Wenjing Xie, Louzhen Fan   +12 more
doaj   +1 more source

Theoretical Study of the Defects and Doping in Tuning the Electrocatalytic Activity of Graphene for CO₂ Reduction

Nanomaterials, 2023
The application of graphene-based catalysts in the electrocatalytic CO2 reduction reaction (ECO2RR) for mitigating the greenhouse effect and energy shortage is a growing trend.
Xiao Su, Fanqi Meng, Xiang Li, Yueying Liu, Hongwei Tan, Guangju Chen   +5 more
doaj   +1 more source

A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal

The Journal of Physical Chemistry A, 2022
The photochemical reactions triggered by the sunlight absorption of transient volatile organic compounds in the troposphere are notoriously difficult to characterize experimentally due to the unstable and short-lived nature of these organic molecules.
Marsili, Emanuele, Prlj, Antonio, Curchod, Basile F. E.   +2 more
openaire   +4 more sources

Applications of carbon dots on tumour theranostics

View, 2021
Carbon dots (CDs) have been extensively investigated as prime candidates for developing tumour theranostic platform due to their tunable fluorescence emission and excitation, good photostability, high water solubility and biocompatibility.
Hao Wu, Wen Su, Huimin Xu, Yang Zhang, Yunchao Li, Xiaohong Li, Louzhen Fan   +6 more
doaj   +1 more source

Photoinduced small electron polarons generation and recombination in hematite

npj Computational Materials, 2022
Polarons generally affect adversely the photochemical and photophysical properties of transition metal oxides. However, the excited-state dynamics of polarons are not fully established to date and thus require an atomistic understanding.
Cheng Cheng, Yonghao Zhu, Zhaohui Zhou, Run Long, Wei-Hai Fang   +4 more
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Systematic Theoretical Study on the pH-Dependent Absorption and Fluorescence Spectra of Flavins

Molecules, 2023
Flavins are a class of organic compounds with the basic structure of 7,8-dimethy-10-alkyl isoalloxazine. They are ubiquitous in nature and participate in many biochemical reactions. Due to various existing forms, there is a lack of systematic research on
Jinyu Wang, Yajun Liu
doaj   +1 more source

Insights into the aggregation mechanism of RNA recognition motif domains in TDP-43: a theoretical exploration

Royal Society Open Science, 2021
The transactive response DNA-binding protein 43 (TDP-43) is associated with several diseases such as amyotrophic lateral sclerosis (ALS) and frontotemporal lobar degeneration (FTLD) due to pathogenic aggregations.
Wei Liu, Chaoqun Li, Jiankai Shan, Yan Wang, Guangju Chen   +4 more
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Chemistry in Fungal Bioluminescence: Theoretical Studies on Biosynthesis of Luciferin from Caffeic Acid and Regeneration of Caffeic Acid from Oxidized Luciferin

Journal of Fungi, 2023
Fungal bioluminescence is widely distributed in the terrestrial environment. At a specific stage of growth, luminescent fungi shine green light at the fruiting body or mycelium.
Xiayu Liu, Mingyu Wang, Yajun Liu
doaj   +1 more source