Thông tin nhà nghiên cứu KH&CN

Enzyme Inhibitory Activity of Marine Alkaloid Aaptamines for Neurodegenerative Diseases – An In Silico Study

Facile synthesis of boric acid-activated biochar from water hyacinth: Enhanced antibiotic adsorption and mechanistic insights

Intracellular CO2 Capture Triggered Outperforming Biocatalytic Production of Selective Acetic Acid & Biohydrogen Housing in Porous‐Organic‐Nanofiber

Are natural-based isothiocyanate derivatives alternative antioxidant additives used in petrochemical products?

HOO radical scavenging activity of curcumin I and III in physiological conditions: a theoretical investigation on the influence of acid–base equilibrium and tautomerism

A theoretical study on the environmental oxidation of fenpyrazamine fungicide initiated by hydroxyl radical in the aqueous phase

High-Level Calculation for Assessing the Atmospheric Reactivity of Pentachlorophenol with Hydroxyl Radical: Mechanism and Kinetics

Efficient photocatalytic degradation of ciprofloxacin using floating α-NiMoO4/mpg-C3N4/EP under visible light

Harmonizing Between Chemical Functionality and Surface Area of Porous Organic Polymeric Nanotraps for Tuning Carbon Dioxide Capture

Oxidation of metazachlor herbicide by ozone in the gas and aqueous phases: mechanistic, kinetics, and ecotoxicity studies

Integrated Melamine Molecules on Microspherical Boehmite Particles via Spray Drying for Highly Efficient CO2/N2 Adsorption Separation

Oxidation of thiram fungicide by hydroxyl radicals in water: A theoretical study on reaction mechanism and kinetics

SERS-Based Sensor Using Subnanometric Copper–Silver Mixed Clusters Ag(8–n)Cun (n = 0–8) for Pyridine: A DFT Study

Aminobenzoate-defected UiO-66 (Zr)–NH2 frameworks: Scalable synthesis and characterizations for adsorptive denitrogenation from model fuel

Theoretical insights into the HO●-induced oxidation of chlorpyrifos pesticide: Mechanism, kinetics, ecotoxicity, and cholinesterase inhibition of degradants

New insight into environmental oxidation of phosmet insecticide initiated by HO˙ radicals in gas and water–a theoretical study

HO● - initiated oxidation of isoleucine amino acid in the aqueous phase

Unraveling the atmospheric degradation of metazachlor

Metazachlor herbicide decomposition initiated by ozone and sulfate radical anion in environmental conditions–A mechanistic and kinetic study

Studying the atmospheric reactivity of pesticides with molecular simulations

Decomposition of Metazachlor by Ozone in the Gas Phase: A Computational Study

Ozonation of Phosmet Insecticide in the Gas and Aqueous Phase: A Mechanistic and Kinetic Study

A Critical Review on Emerging Photoactive Porous Materials for Sulfide Oxidation and Sulfur Mustards Decontamination

Chlorpyrifos Insecticide Oxidation by Hydroxyl Radicals in the Environment: Mechanistic, Kinetics, and Ecotoxicity Evaluation

Mechanistic and Kinetic Studies of Hydroxyl-initiated Oxidation of Quinmerac Herbicide in Aqueous Media

Ozonation of Phosmet Insecticide in the Gas Phase: Mechanistic and Kinetics Studies

HO•-initiated aqueous phase degradation of metazachlor and quinmerac herbicides: mechanistic, kinetic, and ecotoxicity studies

Mechanistic and kinetic studies of the HO•-initiated reaction of fenpyrazamine fungicide in the aqueous phase

Linker Independent Regioselective Protonation Triggered Detoxification of Sulfur Mustards with Smart Porous Organic Photopolymer

Theoretical insights into the oxidation of quinmerac herbicide initiated by HO• radical in aqueous media: Mechanism, kinetics, and ecotoxicity

Revisiting the HO●-initiated oxidation of L-proline amino acid in the aqueous phase: influence of transition metal ions

Discrete Cu-Metalloporous Polycarbazole as a Nanoelectromediator for Effective Electrocarboxylation of Benzyl Bromide with CO2

Hydroxyl radical-initiated decomposition of metazachlor herbicide in the gaseous and aqueous phases: Mechanism, kinetics, and toxicity evaluation

Efficient excited‐state intramolecular proton transfer in acridone derivatives—A case study of Paratrimerin C

Metal complexes of benzimidazole-derived as potential anti-cancer agents: synthesis, characterization, combined experimental and computational studies

Oxidation of l-leucine amino acid initiated by hydroxyl radical: are transition metal ions an enhancement factor?

Unlocking Molecular Secrets in a Monomer-Assembly-Promoted Zn-Metalated Catalytic Porous Organic Polymer for Light-Responsive CO2 Insertion

Antioxidant potential of eight phenolic acids using high-performance density functional theory

Ferrocene Derived Fe-Metalated Porous-Organic-Polymer for Core Planarity Triggered Detoxification of Chemical Warfare Agents

On the free radical scavenging and metallic ion chelating activities of pyridoxal-Could the pro-oxidant risk be competitive?

On The Radical Scavenging and DNA Repairing Activities by Natural Oxygenated Diterpenoids: Theoretical Insights

From green to near-infrared emission of cyclometalated Iridium (III) complexes modified with flavonoids: a theoretical insight

Detailed kinetic study of hydrogen abstraction reactions of triphenylene, benzo [e] pyrene, dibenzo [fg, op] naphtacene, and coronene by H atoms

Nanospace Engineering of Triazine−Thiophene-Intertwined Porous-Organic-Polymers via Molecular Expansion in Tweaking CO2 Capture

New insights into the competition between antioxidant activities and pro-oxidant risks of rosmarinic acid

Organogel Assisted Porous Organic Polymer Embedding Cu Nanoparticles for Selectivity Control Semi Hydrogenation of Alkynes

A Cluster Model for Interpretation of Surface-Enhanced Raman Scattering of Organic Compounds Interacting with Silver Nanoparticles

Insight into SERS Chemical Enhancement Mechanism of Fungicide Thiram Adsorbed on Silver Nanoparticles

SERS Chemical Enhancement of 2,4,5-Trichlorophenoxyacetic Acid Adsorbed on Silver Substrate

Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms

SERS chemical enhancement by copper ‐ nanostructures: Theoretical study of Thiram pesticide adsorbed on Cu20 cluster

Antioxidant and UV-radiation absorption activity of aaptamine derivatives – potential application for natural organic sunscreens

A theoretical study of the potential energy surface for the isomerization reaction of fluoranthene to aceanthrylene: Implications for combustion chemistry

Study on SARS‐CoV‐2 inhibition of some potential drugs using molecular docking simulation

Antioxidant and Anticancer Properties of Functionalized Ferrocene with Hydroxycinnamate Derivatives - An Integrated Experimental and Theoretical Study

Realizing Catalytic Acetophenone Hydrodeoxygenation with Palladium-Equipped Porous Organic Polymers

SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag20 Cluster Model

A density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation

Iron ions chelation-based antioxidant potential vs. pro-oxidant risk of ferulic acid: A DFT study in aqueous phase

Soluble epoxide hydrolase inhibitors from Docynia indica (Wall.) Decne.

Upgrading of Bio-oil from Biomass Pyrolysis: Current Status and Future Development

Photoprotective properties of natural antioxidant flavonoids: A DFT and TD‐DFT study on acridone derivatives

Insight into chemical enhancement mechanism of Raman spectra of Chlorpyrifos on silver substrate: Experimental and density functional theory studies

SERS chemical enhancement of thiram absorbed on silver nanoparticles: Experimental and DFT studies

A theoretical study of pyrene formation from flouranthene

Protoprotective Properties of Natural Antioxidant Flavonoids: A DFT and TD-DFT study on Acridone Derivatives

Antioxidant vs. Pro-oxidant Activities of Quercetin in Aqueous Phase: A Density functional theory

Radical Scanvenging Activity of Natural-based Cassaine Diterpenoid Amides and Amines

Insight into Dual Antioxidant and Photoprotective Properties of Natural Compounds from Marine Fungus

Computational Chemistry Researches at Duy Tan University

Natural acridones and coumarins as free radical scavengers: Mechanistic and kinetic studies

Efficient Hydrogenation Catalytic Model Hosted in Stable Hyper-crosslinked Porous-Organic-Polymer: From Fatty Acids to Bio-based Alkanes Diesel Synthesis

Insight into Antioxidant and Photo-protective Properties of Natural Compounds from Marine Fungus

Synergistic effect of high frequency ultrasound with cupric-oxide catalyst resulting in a selectivity switch in glucose oxidation under argon

Unraveling The Antioxidant Potential of Thiamine: Thermochemical and Kinetics Studies in Aqueous Phase using DFT

Antioxidant vs. Pro-oxidant Activities of Quercetin in Aqueous Phase: A Density Functional Theory study

Theoretical Investigation of the Reaction of Pyrene Formation from Fluoranthene

Experimental and Theoretical Investigation of Cyclometalated Phenylpyridine Iridium (III) Complex Based on Flavonol and Ibuprofen Ligands as Potent Antioxidant

ANTIOXIDANT POTENTIAL OF FIVE COMPOUNDS EXTRACT FROM THE MARINE FUNGUS ASPERGILLUS FLOCCULOSUS BY DFT METHOD: HAT AND SET MECHANISM

Interface Engineering of Graphene-Supported Cu Nanoparticles Encapsulated by Mesoporous Silica for Size-Dependent Catalytic Oxidative Coupling of Aromatic Amines

Radical Scavenging Activity of Natural-based Cassaine Diterpenoid Amides and Amines

Experimental and Theoretical Evaluation on the Antioxidant Activity of a Copper (II) Complex Based on Lidocaine and Ibuprofen Amide-Phenanthroline Agents

Antioxidant potential of five compounds from the marine fungus aspergillus flocculosus by DFT method: HAT and SET mechanisms

Antioxidant properties of folic acid: A DFT study

Effects of substituents on C-H bond dissociation enthalpies of ent-kaurane diterpenoids: A DFT study

Editorial: Discovery of Novel Molecules for Corrosion Protection Using Computational Chemistry

CORROSION INHIBITION PERFOMANCE OF FOUR NATURAL THIAZOLE DERIVATIVES: QUANTUM CHEMICAL AND MONTE CARLO SIMULATION STUDIES

Insight into Interaction Properties between Mercury and Lead Cations with Chitosan and Chitin: Density Functional Theory studies

Antioxidant properties of nitrile and sulfide compounds present in the extract from Broccoli sprouts (Brassica oleracea L.): A DFT study

Is Vitamin A an Antioxidant or a Prooxidant?

Structure Analysis of Sulfated Polysaccharides Extracted from Green Seaweed Ulva lactuca: Experimental and Density Functional Theory studies

A DFT Study of the Interaction between Thiophene-based Corrosion Inhibitors and Fe4 Cluster

A DFT analysis on the radical scavenging activity of oxygenated terpenoids present in the extract of the buds of Cleistocalyx operculatus

A DENSITY FUNCTIONAL THEORY STUDY OF ANTIOXIDANT ACTIVITY OF ISOTHIOCYANATES IN BROCCOLI SPROUTS (BRASSICA OLERACEA L.)

NGHIÊN CỨU KHẢ NĂNG DẬP TẮT GỐC TỰ DO (ROO•) CỦA CÁC HỢP CHẤT POLYPHENOL TỰ NHIÊN BẰNG PHƯƠNG PHÁP HÓA TÍNH TOÁN

Corrosion inhibition performance of some thiophene derivatives based on natural product extracts

A DENSITY FUNCTIONAL THEORY STUDY OF ANTIOXIDANT ACTIVITY OF ISOTHIOCYANATES IN BROCCOLI SPROUTS (BRASSICA OLERACEA L.)

Ethane Activation on IrO (110) Surface: DFT and vdW-Corrected DFT Study

A DFT Study on Antioxidant Activity of Oxygenated Terpenoids Extracted from Cleistocalyx operculatus

Substituent Effects on Corrosion Inhibition Performance of Five Natural Thiophene Derivatives: Density Functional Theory and Molecular Dynamic Simulation Studies

Bond dissociation enthalpies and antioxidant properties of vitamin A (retinol): A DFT study

ANTIOXIDANT PROPERTIES OF OXYGENATED TERPENOIDS EXTRACTED FROM CLEISTOCALYX OPERCULATUS

Surface enhanced Raman scattering of melamine on silver substrate: An experimental and DFT study

Antioxidant activities of [60]fullerene derivatives from chalcone, flavone and flavanone: A ONIOM approach via H-atom and electron transfer mechanism

Functionalization of fullerene via the Bingel reaction with α-chlorocarbanions: an ONIOM approach

NGHIÊN CỨU THỰC NGHIỆM VÀ ĐỘNG HỌC QUÁ TRÌNH KHỬ OXIT NITƠ BẰNG CÔNG NGHỆ ĐỐT CHÁY LẠI

Insight into the Antioxidant Properties of Non-phenolic Terpenoids Contained in Essential Oils Extracted from the Buds of Cleistocalyx operculatus: A DFT study

TESTING FIRE PROTECTIVE PERFORMANCE OF INTUMESCENT FLEXIBLE FOAM AND CORK MATERIAL USED FOR HIGH PRESSURE COMPOSITE CYLINDERS

Antioxidant properties of xanthones extracted from the pericarp ofGarcinia mangostana (Mangosteen): A theoretical study

Thermal degradation of epoxy resin/carbon fiber composites: Influence of carbon fiber amount on the fire reaction properties and on the gaseous species release

Polyamide 6 and Polyurethane Used as Liner for Hydrogen Composite Cylinder: An Estimation of Fire Behaviours

Fire protective performance of intumescent paint and ablative elastomer used for high pressure hydrogen composite cylinder

Experimental study of NO reduction by Gas Reburning and Selective Non-Catalytic Reduction processes in a semi-industrial reactor

NO removal by Gas Reburning and Selective Non-Catalytic Reduction using ammonia in a pilot-scale reactor,

NO reduction by Selective Non-Catalytic Reduction by using ammonia – Effects of additives

NOx control technologies on a semi-industrial pilot: Experimental study and Computational Fluid Dynamics (CFD) modeling

Determination of characteristic parameters for the thermal decomposition of epoxy resin/carbon fibre composites in cone calorimeter

NO reduction by selective noncatalytic reduction using ammonia – Effects of additives

Les technologies de réduction des oxydes d’azote : Etude expérimentale sur pilot semi-industriel

Experimental Study of NO Removal by Gas Reburning and Selective Noncatalytic Reduction using Ammonia in Lab-Scale Reactor

Experimental and Kinetic Study of the Effect of Additives on the Ammonia – Based SNCR Process in Low Temperature Conditions

Determination of characteristic parameters for the thermal decomposition of epoxy resin/carbon fibre composites in cone calorimeter

Nghiên cứu các quá trình quang-vật lý của chất hấp thụ tia cực tím hữu cơ có tiềm năng sử dụng trong vật liệu bảo vệ quang bằng mô phỏng lý thuyết phiếm hàm mật độ theo thời gian

Nghiên cứu mô phỏng các tính chất tán xạ Raman tăng cường bề mặt của các hợp chất thuốc trừ sâu hóa học trên bề mặt vật liệu nano. (Mã số: 103.03-2018.366)

Nghiên cứu cấu trúc và tính chất của các hợp chất tự nhiên sử dụng làm chất ức chế ăn mòn kim loại và chất chống oxi hóa bằng phương pháp hóa tính toán (Mã số: 104.06-2015.09)

Nghiên cứu thực nghiệm ứng xử cháy của các vật liệu dùng trong bình chứa khí Hydro ở áp suất cao bằng composite.

Nghiên cứu thực nghiệm ứng xử cháy của sáp nến thực vật làm từ dầu thực vật được hydro hóa hoàn toàn và paraffin, và nghiên cứu khí thải sinh ra từ quá trình cháy của nến.

Phát triển và kiểm định các giải pháp "NOx-thấp" và "NOx-siêu thấp" ứng dụng cho lò đốt biomass có công suất từ 0,3 đến 8 MWth