Thông tin nhà nghiên cứu KH&CN

Đánh giá về việc sử dụng các tính toán hóa học lượng tử trong phát triển các cảm biến huỳnh quang

Xác định hàm lượng Aflatoxin B1 trong sản phẩm ngũ cốc dinh dưỡng cho trẻ em bằng phương pháp sắc ký lỏng siêu hiệu năng đầu dò khối phổ hai lần (UPLC-MS/MS) làm sạch bằng cột ái lực miễn nhiễm

Nghiên cứu khả năng hấp phụ loại bỏ ampicillin trong nước với vật liệu MIL-101 (Cr)

Khả năng ức chế ăn mòn của amoxicillin trên thép các bon trong môi trường HCl 1M

Modeling the antioxidant behavior of F420 coenzyme: a computational study

A combination of experimental and theoretical methods in evaluating triazole derivatives’ mild steel corrosion inhibition ability in an acidic solution

Theoretical study on the influence of OH group position on the free radical scavenging ability of tryptamine derivatives

A novel fluorescent sensor for arsenic: A DFT study

Revisiting the radical trapping activity of N–H and O–H in N-phenylhydroxylamine: a DFT study

Studying the mechanism of hydrogen production through the HO radical capture reaction of the anion BH4−

Investigation of the free radical scavenging ability of l-tryptophan and its derivatives using experimental methods and quantum chemical calculations

A Novel Fluorescent Sensor for Detecting Ag+ and Hg2+ ions: A Combination of Theoretical and Experimental Studies

Evaluation of Free Radical Scavenging Ability of Triazole-3-Thiol: A Combination of Experimental and Theoretical Approaches

Advanced dual-atom catalysts on graphitic carbon nitride for enhanced hydrogen evolution via water splitting

Theoretical insights into the mechanism, kinetics and solvent effects of the radical scavenging activity of artoheterophyllins

Unleashing the power of boron: enhancing nitrogen reduction reaction through defective ReS2 monolayers

A comprehensive study of the radical scavenging activity of rosmarinic acid

Evaluation of using the time-dependent density functional theory in studying the fluorescence properties of coumarin derivatives

Effect of hydroxyl position on antioxidant ability of hydroxycoumarin derivatives: A theoretical investigation

Optimal adsorption of pefloxacin antibiotics from aqueous solutions: Improved performance with metal-organic framework MIL-101 (Cr)

Thermodynamics and kinetics in antibody resistance of the 501Y. V2 SARS-CoV-2 variant

Insights into the mechanisms and kinetics of the hydroperoxyl radical scavenging activity of Artepillin C

Mechanistic and kinetic studies of the radical scavenging activity of natural abietanes: A theoretical insight

Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach

Optimizing the Superhydrophobicity of the Composite PDMS/PUA Film Produced by a R2R System

Exploring the Multitarget Activity of Wedelolactone against Alzheimer’s Disease: Insights from In Silico Study

Effect of substituent on the rate of reaction between 4Y‐ArNH2 (Y = H, F, Cl, CH3, OCH3, NH2, N(CH3)2, CF3, CN, NO2) with CH3OO• in the gas phase

Experimental and theoretical insights into free radical capturing activity of 1, 5-diaminonaphthalene and 1, 5-dihydroxynaphthalene

The radical scavenging activity of 4-mercaptoimidazole: theoretical insights into the mechanism, kinetics and solvent effects

Insights into antiradical mechanism and pro-oxidant enzyme inhibitor activity of walterolactone A/B 6-O-gallate-β-D-pyranoglucoside originating from Euonymus laxiflorus Champ. using in silico study

DFT insight into Brønsted acidity in MCM‐22 zeolite by 31P NMR of adsorbed trimethylphosphine oxide

TD‐DFT benchmark for UV‐Vis spectra of coumarin derivatives

Antioxidant activity of thiourea derivatives: An experimental and theoretical study

B and Au doped ZnO and ZnO/Cu(111) bilayer films: A DFT investigation

Oxoberberine: a promising natural antioxidant in physiological environments

Tautomerism and antioxidant power of sulfur-benzo [h] quinoline: DFT and molecular docking studies

A Study of 1-Benzyl-3-phenyl-2-thiourea as an Effective Steel Corrosion Inhibitor in 1.0 M HCl Solution

Computational estimation of potential inhibitors from known drugs against the main protease of SARS-CoV-2

Is natural fraxin an overlooked radical scavenger?

The mechanistic and kinetic study of the radical scavenging activity of natural abietanes: a theoretical insight

Radical Scavenging Activity of Natural Anthraquinones: a Theoretical Insight

Substituent effects on the antioxidant capacity of monosubstituted diphenylamines: a DFT study

Binding of inhibitors to the monomeric and dimeric SARS-CoV-2 Mpro

Prediction of stability constants of Cu2+ complexes with organic fluorescent ligands using thermodynamic cycle in combination with DFT theory and SMD solvent model

Theoretical and Experimental Studies of the Antioxidant and Antinitrosant Activity of Syringic Acid

Substituent Effects on the N–H Bond Dissociation Enthalpies, Ionization Energies, Acidities, and Radical Scavenging Behavior of 3,7-Disubstituted Phenoxazines and 3,7-Disubstituted Phenothiazines

Pivotal Role of Heteroatoms in Improving the Corrosion Inhibition Ability of Thiourea Derivatives

In Silico Evaluation of the Radical Scavenging Mechanism of Mactanamide

Coumarin-Based Dual Chemosensor for Colorimetric and Fluorescent Detection of Cu2+ in Water Media

Theoretical Study on the Antioxidant Activity of Natural Depsidones

Oversampling Free Energy Perturbation Simulation in Determination of the Ligand‐Binding Free Energy

A coumarin derivative-Cu 2+ complex-based fluorescent chemosensor for detection of biothiols

A thermodynamic and kinetic study of the antioxidant activity of natural hydroanthraquinones

Functionalization and antioxidant activity of polyaniline–fullerene hybrid nanomaterials: a theoretical investigation

Autodock vina adopts more accurate binding poses but autodock4 forms better binding affinity

Hydroxyl Radical Scavenging of Indole-3-Carbinol: A Mechanistic and Kinetic Study

Is Indolinonic Hydroxylamine a Promising Artificial Antioxidant?

A theoretical study for exploring the di-glycosides substituent effect on the antioxidative capability of isorhamnetin extracted from Anoectochilus roxburghii

Effect of The Structure and Temperature on Corrosion Inhibition of Thiourea Derivatives in 1.0 M HCl Solution

Facile post-synthesis and gas sensing properties of highly porous NiO microspheres,

Experimental and theoretical study on corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution

C-Terminal Plays as the Possible Nucleation of the Self-Aggregation of the S-Shape Aβ11–42 Tetramer in Solution: Intensive MD Study, ACS Omega20194611066-1107

Hg2+-Promoted Spirolactam Hydrolysis Reaction: A Design Strategy for the Highly Selective Sensing of Hg2+ over other Metal Ions in Aqueous Media; Sensors

Antioxidant Motifs in Flavonoids: O–H versus C–H Bond Dissociation, ACS Omega

Anti-inflammatory activity of synthetic and natural glucoraphanin,

Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans,Scientific Reports

Invited review. Bond dissociation enthalpies in benzene derivatives and effect of substituents: an overview of density

Isolation, Quantification and Antioxidant Activity of Extracts and Compounds from the Aerial Parts of Archidendron Bauchei (Jack) I. Niels

Exceptional case of Kasha's rule: Emission from higher-lying singlet electron excited states into ground states in coumarin-based biothiol sensing

Bond dissociation enthalpies in benzene derivatives and effect of substituents: an overview of density functional theory (B3LYP) based computational approach

Synthesis of aromatic and indole alpha-glucosinolates,

Is vitamin A an antioxidant or a prooxidant? 2017, 121 (40), pp 9348–9357

Fe2O3 nanoporous network fabricated from Fe3O4/reduced graphene oxide for high performance ethanol gas sensor

Antibaterial Activities of the extracts of Mimosa pudica L.: An in-vitro Study

COMPUTATIONAL STUDY OF MOLECULAR STRUCTURES AND ANTIOXIDANT MECHANISM OF OVOTHIOLS

THERMOCHEMICAL PARAMETERS OF ERGOTHIONEINE: A DFT STUDY USING M06, WB97XD AND TPSSTPSS METHODS

Bond Dissociation Enthalpies and Antioxidant properties of Viatmin A (Retinol): A DFT Study.

Antioxidant properties of oxygenated terpenoids contained in essential oil extracted from Cleistocalyx operculatus

A DFT analysis on the radical scavenging activity of oxygenated terpenoids extracted from buds of Cleistocalyx operculatus

A DFT Study of the Interaction between Thiophene-based Corrosion Inhibitors and Fe4 Cluster to the Journal of Molecular Modeling

Surface enhanced Raman scattering of melamine on silver substrate: An experimental and DFT study, Volume 169, 5 December 2016, Pages 230-237

Investigating Functionalization on Fullerene (C60) with Flavonoid Malonate Derivatives Via the Computational Chemistry Method

A Study of the Substituent Effects on the O−H Bond Dissociation Enthalpies of Phenol Derivatives Using the ONIOM Method

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

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

Insight into the antioxidant properties of nonphenolic terpenoids contained in essential oils extracted from the buds of Cleistocalyx operculatus: a DFT study

Ab Initio Chemical Kinetics for the HCCO + H Reaction

Xác định các thông số chính cho quá trình tổng hợp TiO2 cỡ nano từ ilmenite Huế bằng phương pháp thủy nhiệt sử dụng KOH và H2C2O4.

Xác định các đặc tính của nguyên liệu diatomite Phú Yên bằng FT-IR, XRF, XRD kết hợp với phương pháp tính toán lý thuyết DFT.

(RO)B3LYP/6-311++G(2df,2p)//B3LYP/6-311G(d,p: Phương pháp DFT tin cậy để xác định năng lượng đứt liên kết.

Nghiên cứu tính toán bề mặt thế năng của các phản ứng CH3OH + O2 và C2H5OH + O2.

Theoretical investigation on antioxidant of phenolic compounds extracted from Artocarpus altilis

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

Ab initio chemical kinetics for the HCCO + OH

Theoretical investigation on the bond dissociation enthalpies of phenolic compounds extracted from Artocarpus altilis using ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method

A highly sensitive fluorescent chemosensor for simultaneous determination of Ag(I), Hg(II), and Cu(II) ions: Design, synthesis, characterization and application

A proposed analytical procedure for determining trace element of cadmium and lead in Fish using Inductively Coupled Plasma Mass Spectrometry

The Se–H bond of benzeneselenols (ArSe-H): Relationship between bond dissociation enthalpy and spin density of radicals;

Performance of an integrated approach for prediction of bond dissociation enthalpies of phenols extracted from ginger and tea;

Protonation and methylation of thiophenol, thioanisole and their halogenated derivatives: mass spectrometric and computational study;

A theoretical study of the zwitterionic quinonoid molecules;

A quantum chemical study of the protonation of phenylphosphine and its halogenated derivatives;

The S-H bond dissociation enthalpies and acidities of para and meta substituted thiophenols: a quantum chemical study;

Electronic structure of zwiterionic diamino-meta-quinonoid molecules: identity of UV absorption bands;

Gas phase nitrosation of substituted benzenes; 2004, 232, 31.

Ring versus nitrogen protonation of anilines

Singlet-triplet energy gaps of gas-phase RNA and DNA Bases. A quantum chemical study;

The triplet state of cytosine and its derivatives: electron impact and quantum chemical study;

Effects of substituents on the P-H bond dissociation enthalpies of phenylphosphines: A DFT study;

A specific gas phase substitution reaction between enol radical cations and t-butyl nitrite; 2004; 10; 889–898.

Neptrosine interaction in the minor groove of D(GGCCAATTGG) studied by combination of resolution enhancement and ab initio calculations; 2005; 272; 3531

The C-H and alpha(C-X) bond dissociation enthalpies of toluene, C6H5-CH2X (X=F,Cl), and their substituted derivatives: a DFT study;

Methyl and Phenyl Substitution Effects on the Proton Affinities of Hydrides of First and Second Row Elements and Substituent Effects on the Proton Affinities of Ring Carbons in Benzene: A DFT Study;

Internal energy effects on charge stripping spectra of [C7H8]+ and [C5H6]+ radical cations;

Characterization of a distonic isomer C6H5C+(OH)OCH2 of methyl benzoate radical cation by associative ion–molecule reactions;

Decarboxylation of metastable methyl benzoate molecular ions; 2006; 17;807;

1-Boryl-3,4-dimethylphosphole trimer: synthesis, crystal structure and quantum chemical calculations; 2006; 691; 4058;

A theoretical study of the substituent effects on the S-H bond dissociation energy and ionization energy of 3-pyridinethiol: prediction of novel antioxidant; 2006; 110, 10904;

On the loss of a methyl radical from metastable dimethyl terephthalate molecular ions;

Effects of fluorine-substitution on the molecular properties of dimethyl ethers: A theoretical investigation;

Ion/molecule reactions involving ionized toluene or ionized methyl benzoate and neutral methyl isocyanide;

The cyclohexadienyl-idenemethanone radical cation as a more stable distonic isomer of inoinzed benzaldehyde;

Gas-phase nitrosation of ethylene and related events in the C2H4NO+ landscape; 2008; 112; 5418;

Unimolecular chemistry of metastable dimethyl isophthalate radical cations; 2008; 275; 110;

Nghiên cứu mối quan hệ giữa cấu trúc - tính chất và hoạt tính sinh học của các dẫn xuất fullerene bằng phương pháp hóa tính toán

Thiết kế và nghiên cứu bằng phương pháp hóa tính toán các chất chống oxy hóa mới dựa trên các hợp chất amine thơm

Nghiên cứu đồng thời hoạt tính và khả năng chống oxy hóa của các hợp chất hữu cơ chứa các liên kết O-H N-H hoặc S-H bằng phương pháp hóa tính toán

Nghiên cứu đồng thời hoạt tính và khả năng chống oxy hóa của các hợp chất hữu cơ chứa các liên kết O-H, N-H hoặc S-H bằng phương pháp hóa tính toán

Thiết kế và nghiên cứu bằng phương pháp hóa tính toán các chất chống oxy hóa mới dựa trên các hợp chất amine thơm

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

Nghiên cứu mối quan hệ giữa cấu trúc - tính chất và hoạt tính sinh học của các dẫn xuất fullerene bằng phương pháp hóa tính toán.

Cấu trúc và tính chất của các chất chống oxy hóa từ hợp chất thiên nhiên: Nghiên cứu bằng phương pháp hóa tính toán

Cấu trúc và tính chất của các chất chống oxy hóa từ hợp chất thiên nhiên: Nghiên cứu bằng phương pháp hóa tính toán

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