Cellulose Functionalized with Amino and Mercapto Chelating Groups for Adsorbing Hg(II) from Wastewater: Design, Synthesis and Theoretical Studies DOI

A.N. Tayiem,

Oswa Fares,

Bahia Abu Lail

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141099 - 141099

Published: Dec. 1, 2024

Language: Английский

Strength and stability of π-π interaction between substituted benzene ring structures and graphene: Theoretical and molecular dynamics study DOI
Xinran Zhang, Zhiping Wang, Jian-Gang Guo

et al.

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 355, P. 129678 - 129678

Published: Sept. 11, 2024

Language: Английский

Citations

5
Theoretical exploration of fullerene-based X-Y@C80 (X = in, Sb, Te) nanomaterials as sensors for Thioguanine DOI
Idongesit J. Mbonu,

Peter O. Ajala,

Chidiogo Rita Okonkwo

et al.

Diamond and Related Materials, Journal Year: 2025, Volume and Issue: unknown, P. 112012 - 112012

Published: Feb. 1, 2025

Language: Английский

Citations

0
The lenalidomide derivative loaded and quercetin modified MIL-100 based novel drug delivery system for breast cancer treatment DOI
Münteha Özsoy, Yağmur Pirinçci Tok, Gamze Güney Eskiler

et al.

Journal of Drug Delivery Science and Technology, Journal Year: 2025, Volume and Issue: unknown, P. 106923 - 106923

Published: April 1, 2025

Language: Английский

Citations

0
Advanced control systems for dynamic structures in applied mechanics DOI

Lalit Bhalla,

Gaurav Singh Negi, Kaushal Kumar

et al.

AIP conference proceedings, Journal Year: 2025, Volume and Issue: 3157, P. 060001 - 060001

Published: Jan. 1, 2025

Language: Английский

Citations

0
Hierarchical chitin and chitosan-derived heterostructural nanocomposites: From interdisciplinary applications to a sustainable vision DOI
Le Gia Trung,

Jin Seog Gwag,

Ha Huu

et al.

Carbohydrate Polymers, Journal Year: 2025, Volume and Issue: unknown, P. 123702 - 123702

Published: May 1, 2025

Language: Английский

Citations

0
An Insight into the Molecular Electronic Structure of Graphene Oxides and Their Interactions with Molecules of Different Polarities Using Quantum Chemical and COSMO-RS Calculations DOI Creative Commons
Víctor R. Ferro, Sonia Merino, R. López

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(16), P. 3839 - 3839

Published: Aug. 13, 2024

A systematic theoretical study on the molecular electronic structure of graphene and its oxides, including their interactions with species different polarity, was carried out. The influence O/C atomic ratio in oxides also evaluated. Quantum chemical COSMO-based statistical-thermodynamic calculations were performed. Geometry optimizations demonstrated that sheets are structurally distorted by oxygen substitution, although they show high resistance to deformation. Furthermore, under axial O-C bonding, proton-donor proton-acceptor centers created oxide surface, which could acquire an amphoteric character. In low-oxidized H-bonding coexist neutral highly polarizable π electron clouds. Deep oxidation is related formation a quasi-two-dimensional H-bond network. These two phenomena responsible for exceptional adsorption catalytic properties potential proton conductivity oxides. current polar deep-oxidized derivatives thermodynamically favorable, but not ones. capacity quantum COSMO-RS model all these issues opens possibility selecting or designing graphene-based materials optimized specific applications. Also, valuable selecting/designing solvents good exfoliant respect certain derivatives.

Language: Английский

Citations

2
The Application of Graphene Oxide Nanoarchitectures in the Treatment of Cancer: Phototherapy, Immunotherapy, and the Development of Vaccines DOI
Sankha Bhattacharya, Sateesh Belemkar, Bhupendra G. Prajapati

et al.

Current Medicinal Chemistry, Journal Year: 2024, Volume and Issue: 31(27), P. 4320 - 4339

Published: March 29, 2024

Nanoparticles have been crucial in redesigning tumour eradication techniques, and recent advances cancer research accelerated the creation integration of multifunctional nanostructures. In fight against treatment resistance, which has reduced effectiveness traditional radiation chemotherapy, this paradigm change is utmost importance. Graphene oxide (GO) one several nanoparticles made carbon that a splash medical field. It offers potential new ways to treat thanks its nanostructures, can precisely transfer genetic elements therapeutic chemicals areas. Encapsulating genes, protecting them from degradation, promoting effective uptake by cells are two GO nanostructures' greatest strengths, addition improving drug pharmacokinetics bioavailability concentrating compounds at particular regions. addition, photodynamic (PDT) photothermal therapy (PTT), use reduce carcinogenesis, greatly slowed growth due GO's phototherapy capabilities. their uses, attractive vaccine candidates ability stimulate cellular innate immunity. These be used detect, diagnose, eradicate because they respond certain stimuli. The numerous advantages for attributed large part primary route internalisation through endocytosis, guarantees accurate delivery target locations. revolutionary nanostructures highlighted extensive compendium examines current oncological breakthroughs.

Language: Английский

Citations

1
Computational exploration of nonlinear optical properties in supramolecular naphthalene diimides and nucleotide complexes DOI
Wajid Hussain, Muhammad Sulaman, Yahya Sandali

et al.

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 305, P. 117429 - 117429

Published: May 17, 2024

Language: Английский

Citations

1
Progress in the Computer‐aided Analysis in Multiple Aspects of Nanocatalysis Research DOI
Lin Fan,

Yilei Shen,

Doudou Lou

et al.

Advanced Healthcare Materials, Journal Year: 2024, Volume and Issue: unknown

Published: June 27, 2024

Making the utmost of differences and advantages multiple disciplines, interdisciplinary integration breaks science boundaries accelerates progress in mutual quests. As an organic connection material science, enzymology, biomedicine, nanozyme-related research is further supported by computer technology, which injects new vitality, contributes to in-depth understanding, unprecedented insights, broadened application possibilities. Utilizing computer-aided first-principles method, high-speed high-throughput mathematic, physic, chemic models are introduced perform atomic-level kinetic analysis for nanocatalytic reaction process, theoretically illustrate underlying nanozymetic mechanism structure-function relationship. On this basis, nanozymes with desirable properties can be designed demand-oriented synthesized without repeated trial-and-error experiments. Besides that, computational device also play indispensable role nanozyme-based detecting methods realize automatic readouts improved accuracy reproducibility. Here, work focuses on crossing nanocatalysis inspire nanozyme field a greater extent.

Language: Английский

Citations

1
Fundamentals of Computational Design in Nanomaterials DOI

S. Sreejith,

J. Ajayan,

N. V. Uma Reddy

et al.

Nanostructure science and technology, Journal Year: 2024, Volume and Issue: unknown, P. 25 - 40

Published: Jan. 1, 2024

Language: Английский

Citations

1