☆ 4.4 Article

Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds

CHEMISTRYSELECT (2022)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Materials Science, Multidisciplinary

Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory

Hitler Louis et al.

Summary: This study investigates the electronic structure, reactivity, and electrochemical performance of a pyrenetetrone-based carbonyl compound using density functional theory (DFT) calculations. The results show that the Li(3)A compound has the highest energy gap and electron density, indicating its superior stability and electrochemical performance in carbonyl-based lithium-ion batteries.

MATERIALS CHEMISTRY AND PHYSICS (2022)

添加到收藏夹

Review Biochemistry & Molecular Biology

Alcohol and Head and Neck Cancer: Updates on the Role of Oxidative Stress, Genetic, Epigenetics, Oral Microbiota, Antioxidants, and Alkylating Agents

Giampiero Ferraguti et al.

Summary: Head and neck cancer (HNC) is a disease that affects more than 890,000 patients worldwide annually and is associated with advanced stage and severe outcomes. Alcohol consumption, tobacco smoking, and human papillomavirus infection are the main risk factors. This article discusses the mechanisms of alcohol in HNC and suggests prevention strategies, such as polyphenol supplements and alkylating drugs.

ANTIOXIDANTS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Electronic structure theory investigation on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteries

ThankGod C. Egemonye et al.

Summary: Organic carbonyl-based compounds have gained attention as organic cathode materials in lithium-ion batteries (LIBs) due to their high cyclability, low cost, and tunable chemical structure. However, their utilization is limited by poor charge capacity and dissolution in electrolytes. In this study, cyclohexanone derivatives were theoretically investigated, and it was found that compound H-2 and H-3 exhibited promising electrochemical properties, making them suitable as organic cathode materials for LIBs.

ARABIAN JOURNAL OF CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

Uzitem J. Undiandeye et al.

Summary: This study investigated the electronic and photophysical properties of enalapril and lisinopril using density functional theory (DFT) and time-dependent DFT. The influence of different solvents on the photophysical properties was also examined. The results showed that lisinopril had higher stability and light-harvesting efficiency, while enalapril had higher oscillator strength.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY (2022)

添加到收藏夹

Article Materials Science, Multidisciplinary

Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)

Hitler Louis et al.

Summary: This study investigates the efficacy of Al12N12, Ca12O12, and Mg12O12 nanostructured materials as sensors for phosgene gas detection using density functional theory. The results show that Ca12O12 material has the highest adsorption energy and the most suitable surface properties for efficient phosgene detection. This finding has important implications for the design of phosgene gas sensors.

MATERIALS TODAY COMMUNICATIONS (2022)

添加到收藏夹

Article Oncology

Specific targeting cancer cells with nanoparticles and drug delivery in cancer therapy

Sibi Raj et al.

Summary: Nanotechnology offers a promising approach for cancer diagnosis and treatment, providing specific and efficient drug delivery to target tissues while minimizing side effects. Various types of nanocarriers are being studied for potential use in cancer therapy.

SEMINARS IN CANCER BIOLOGY (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Understanding dual delivery of doxorubicin and paclitaxel with boron nitride and phosphorene nanosheets as highly efficient drug delivery systems

Hassan Hashemzadeh et al.

Summary: This study investigates the dual delivery of Doxorubicin and Paclitaxel anticancer drug molecules with boron nitride and phosphorene nanosheets through molecular dynamics simulation. Results show that the drug molecules spontaneously move toward the carriers and form stable complexes, with the contribution of van der Walls energy being higher than electrostatic interactions. Additionally, the oxidative properties of BN and PH nanosheets are examined, showing that the diffusion coefficient values of PTX and DOX molecules increase in the presence of hydroxyl groups.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Plasma Hsp90 levels in patients with systemic sclerosis and relation to lung and skin involvement: a cross-sectional and longitudinal study

Hana Storkanova et al.

Summary: According to the study, plasma levels of Hsp90 are increased in patients with systemic sclerosis compared to healthy controls, and are associated with increased inflammatory activity, worsened lung function, and extent of skin involvement in patients with diffuse cutaneous systemic sclerosis. In patients with systemic sclerosis-associated interstitial lung disease treated with cyclophosphamide, baseline Hsp90 levels can predict changes in DLCO over 12 months of therapy.

SCIENTIFIC REPORTS (2021)

添加到收藏夹

Article Chemistry, Physical

Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis

Aleksandr S. Kazachenko et al.

Summary: The study investigated the intermolecular interactions of aqueous clusters of ammonium sulfamate using FTIR and X-ray diffraction analyses, and examined the hydrogen bonding between water and ammonium sulfamate via density functional theory (DFT). The results showed that the introduction of water molecules significantly altered the intensities of absorption bands in the structure of ammonium sulfamate.

JOURNAL OF MOLECULAR LIQUIDS (2021)

添加到收藏夹

Article Physics, Condensed Matter

First-principles study on the physical properties for various anticancer drugs using density functional theory (DFT)

Mohammed H. Mohammed et al.

Summary: Theoretical investigation on electronic and optical properties of anticancer drugs revealed their insulator or semiconductor behavior, as well as the energy required for them to become cation/anion. These molecules also exhibit higher electron transfer ability and weaker interactions with surrounding molecules.

SOLID STATE COMMUNICATIONS (2021)

添加到收藏夹

Article Chemistry, Physical

Adsorption of alkali and alkaline earth ions on nanocages using density functional theory

Mohsen Doust Mohammadi et al.

Summary: The study investigated the adsorption of alkali and alkaline earth ions onto inorganic nanocages, finding strong interaction between the ions and the nanocages. Different functional calculations were performed, and they were found to be compatible with each other.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations

Olfa Noureddine et al.

Summary: The study focuses on the structure-activity relationships for hydroxychloroquine and its derivatives, investigating their potent antiviral activity against coronavirus related pneumonia. Optimized structures and intermolecular interactions were analyzed using DFT methods, with a molecular docking assessment for COVID-19 activity inhibition.

JOURNAL OF KING SAUD UNIVERSITY SCIENCE (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

Mohsen Doust Mohammadi et al.

Summary: The study found that germanium-doped silicon carbide nanotubes are the most favorable for adsorbing the HCFC-124 molecule, while pristine carbon nanotubes have the lowest adsorption energy. The adsorption on these nanotubes is driven by weak van der Waals forces, rather than active charge-transfer phenomena. Introducing dopant atoms can significantly improve the overall adsorption capability of the nanotubes.

BULLETIN OF MATERIALS SCIENCE (2021)

添加到收藏夹

Article Multidisciplinary Sciences

The Adsorption of 1-Chloro-1,2,2,2-Tetrafluoroethane Onto the Pristine, Al-, and Ga-Doped Boron Nitride Nanosheet

Mohsen Doust Mohammadi et al.

Summary: Density functional techniques were utilized to investigate intermolecular interactions between gas molecules and doped boron nitride nanosheets, revealing significant changes in interactions when dopant atoms were introduced. It was predicted that aluminum-doped BNNS is the most desirable material for designing a sensitive nanosensor.

IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY TRANSACTION A-SCIENCE (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Sulfation of Diethylaminoethyl-Cellulose: QTAIM Topological Analysis and Experimental and DFT Studies of the Properties

Aleksandr Kazachenko et al.

Summary: A new sulfated diethylaminoethyl (DEAE)-cellulose derivative was obtained in this study, and the effectiveness of different solvents in the sulfation process was investigated. It was found that 1,4-dioxane was the most effective solvent. The physical and chemical properties, structure, and reactive areas of the sulfated products were analyzed, and the thermodynamic parameters were determined.

ACS OMEGA (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions

Tian Lu et al.

Summary: A new real space function IRI was proposed, which can equally well reveal chemical bonding and weak interaction regions, serving as a more complete and efficient tool compared to RDG.

CHEMISTRYMETHODS (2021)

添加到收藏夹

Review Chemistry, Inorganic & Nuclear

Polyoxometalate Composites in Cancer Therapy and Diagnostics

Gabriela Guedes et al.

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2020)

添加到收藏夹

Review Pharmacology & Pharmacy

Discovering Anti-Cancer Drugs via Computational Methods

Wenqiang Cui et al.

FRONTIERS IN PHARMACOLOGY (2020)

添加到收藏夹

Review Pharmacology & Pharmacy

Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling

Linlin Zhao et al.

DRUG DISCOVERY TODAY (2020)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Synthesis, experimental, theoretical study and molecular docking of 1-ethylpiperazine-1,4-diium bis(nitrate)

Sofian Gatfaoui et al.

SOLID STATE SCIENCES (2020)

添加到收藏夹

Article Chemistry, Physical

Molecular structure and electron distribution of 4-nitropyridine N-oxide: Experimental and theoretical study of substituent effects

Natalya V. Belova et al.

JOURNAL OF MOLECULAR STRUCTURE (2020)

添加到收藏夹

Review Biochemistry & Molecular Biology

Nanoparticle-Based Drug Delivery in Cancer Therapy and Its Role in Overcoming Drug Resistance

Yihan Yao et al.

FRONTIERS IN MOLECULAR BIOSCIENCES (2020)

添加到收藏夹

Article Chemistry, Physical

Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations, anti-diabetic activity and molecular docking studies of (E)-N′-(5-bromo-2-hydroxybenzylidene) isonicotinohydrazide

Khalid Karrouchi et al.

JOURNAL OF MOLECULAR STRUCTURE (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Adsorption of NO2 and H2S on ZnGa2O4(111) Thin Films: A First-Principles Density Functional Theory Study

Jen-Chuan Tung et al.

APPLIED SCIENCES-BASEL (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives

Muhammad Yar et al.

NEW JOURNAL OF CHEMISTRY (2020)

添加到收藏夹

Article Chemistry, Physical

Adsorption properties study of boron nitride fullerene for the application as smart drug delivery agent of anti-cancer drug hydroxyurea by density functional theory

Hong Xu et al.

JOURNAL OF MOLECULAR LIQUIDS (2020)

添加到收藏夹

Review Chemistry, Multidisciplinary

Polyoxometalates as Potential Next-Generation Metallodrugs in the Combat Against Cancer

Aleksandar Bijelic et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

添加到收藏夹

Article Chemistry, Physical

Adsorption of O3, SO2 and NO2 molecules on the surface of pure and Fe-doped silicon carbide nanosheets: A computational study

Davood Farmanzadeh et al.

APPLIED SURFACE SCIENCE (2018)

添加到收藏夹

Review Biochemistry & Molecular Biology

The Clinical Translation of Organic Nanomaterials for Cancer Therapy: A Focus on Polymeric Nanoparticles, Micelles, Liposomes and Exosomes

Stefano Palazzoloa et al.

CURRENT MEDICINAL CHEMISTRY (2018)

添加到收藏夹

Article Chemistry, Physical

Geometrical structure, potentiometric, molecular docking and thermodynamic studies of azo dye ligand and its metal complexes

A. A. El-Bindary et al.

JOURNAL OF MOLECULAR LIQUIDS (2016)

添加到收藏夹

Article Chemistry, Physical

Trends in Physisorption of Ionic Liquids on Boron-Nitride Sheets

Mehdi Shakourian-Fard et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

添加到收藏夹

Article Chemistry, Organic

Factors Influencing Aromaticity: PCA Studies of Monosubstituted Derivatives of Pentafulvene, Benzene and Heptafulvene

Piotr Cysewski et al.

CURRENT ORGANIC CHEMISTRY (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

添加到收藏夹

Article Chemistry, Physical

Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions

Julia Contreras-Garcia et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

添加到收藏夹

Article Chemistry, Physical

Theoretical IR spectral density of H-bond in liquid phase:: Combined effects of anharmonicities, Fermi resonances, direct and indirect relaxations

Najeh Rekik et al.

JOURNAL OF MOLECULAR LIQUIDS (2008)

添加到收藏夹

Article Chemistry, Multidisciplinary

Theoretical study on internal rotation of nitrosoureas and toxicological analysis

Ya Song Cui et al.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2007)

添加到收藏夹

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

添加到收藏夹

Review Pharmacology & Pharmacy

Prediction of drug solubility from structure

WL Jorgensen et al.

ADVANCED DRUG DELIVERY REVIEWS (2002)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.