Thông tin nhà nghiên cứu KH&CN

A Novel Benzo[d]Thiazole Derivative as Selective Fluorescent Chemosensors for Al3+ and Its AIE Properties; Journal of Fluorescence

Synthesis, Structure and Photophysical Properties of Dinuclear Zinc(II) Complexes with Schiff Base Bearing p–Phenylenediamine

Study on geometrical structures and absorption spectra of M42+ clusters (M = Cu, Ag, Au) encapsulated in sapo-42 zeolite beta-cage using density functional theory

Synthesis, crystal structure and anticancer activity of the complex [PtCl(C9H6NO)(C2H4)] by experimental and theoretical methods

A Fluorescent Chemosensor for Detection pH and Cu2+ Ion Base on 7-((2-Aminoethyl)amino)-5-Bromo-6-Hydroxy-1-Methylquinolin-1-ium-3-Sulfonate: Experimental and DFT Calculation

Reaction pathways of the diplatinum complexes bearing a phenylpropene derived π/σ-chelator [Pt(µ-Cl)(arylolefin)]2 with weak/strong σ-donor neutral ligands

Density Functional Study of Size-Dependent Hydrogen Adsorption on AgnCr (n = 1−12) Clusters

First-row transition metal doped germanium clusters Ge16M: some remarkable superhalogens

Geometries, Electronic Structures, and Energetic Parameters of the First-row Transition Metal Doped Aluminum Clusters Al16M

A theoretical investigation of the adsorption capacities of HCHO, HCOOH, CH3OH on M4 clusters (M = Au, Pd, Pt)

DFT investigation of Au9M2+ nanoclusters (M = Sc-Ni): The magnetic superatomic behavior of Au9Cr2+

The binary aluminum scandium clusters AlxScy with x + y = 13: when is the icosahedron retained?

Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrMn Clusters (M = Cu, Ag, Au, and n = 2–20) by DFT Calculations

A quantum chemical study of the mechanisms and kinetics of the reaction between propargyl (C3H3) and methyl (CH3) radicals

Synthesis, Crystal Structures, Fluorescence and Quantum Chemical Investigations of some Multi-Substituted Quinoline Derivatives

Theoretical Study of a Class of Organic D-π-A Dyes for Polymer Solar Cells: Influence of Various π-Spacers

Mechanism and kinetics of the reaction of the 2‐propargyl radical with ammonia

Structure, stability, absorption spectra and aromaticity of the singly and doubly silicon doped aluminum clusters AlnSim0/+ with n = 3-16 and m = 1, 2

Origin of the bright photoluminescence of few-atom silver clusters confined in LTA zeolites

Fluorescent chemosensor for Pb2+ based on 5-bromo-6-hiđroxi-3-sunfoquinol-7-yloxiaxetic acid in aqueous solution

Chế tạo hạt nano kim loại Ag, Au trên thanh nano Si bằng phương pháp bốc bay laser (PLD) nhằm nâng cao hiệu suất xúc tác quang của chúng

Theoretical investigation of the mechanism of indirect decomposition of nitrous oxide (N2O) by hydrogen (H2) on Cu7 cluster

Ultimate Manipulation of Magnetic Moments in the Golden Tetrahedron Au20 with a Substitutional 3d Impurity

Si11Mn(0/+) cluster is endohedral or exohedral: a proof by DFT calculation

Cấu trúc hình học và các quá trình phân li của cluster silic Sin và Sin+ (n = 2-10): Một nghiên cứu lý thuyết

SinV2+ (n = 1 - 8) clusters: A DFT investigation on their dissociation behaviors

Absorption of some small silver clusters: DFT and CASPT2 calculations

Stability and Electronic Properties of Isomorphous Substituted Si7-xMnx+

A theoretical investigation on vibrational infrared spectra of SinMn2+ atomic clusters (n = 5-9)

Enhancement of Rhodamine B Degradation by Ag Nanoclusters-Loaded g-C3N4 Nanosheets

Au19M (M=Cr, Mn, and Fe) as magnetic copies of the golden pyramid

Electronic properties of the polypyrrole-dopant anions ClO4(-) and MoO4(2-): a density functional theory study

Nghiên cứu cơ chế phản ứng giữa gốc propargyl với phân tử cacbon monoxit (CO) bằng phương pháp hoá học lượng tử

Nghiên cứu lý thuyết phản ứng tách hiđro giữa gốc metyl với một số anđehit

Tổng hợp, xác định cấu trúc phức chất của Ni(II), Pd(II) với 5-bromo-6,7-dihidroxyl-1-metyl-3-sunfoquinolin bằng các phương pháp phổ và tính toán hóa học lượng tử

A theoretical investigation on SinMn2+ Clusters (n = 1–10): Geometry, stability, and magnetic properties

A DFT investigation on geometry and chemical bonding of isoelectronic Si8N6V−, Si8N6Cr, and Si8N6Mn+ clusters

Highly luminescent oligoatomic silver clusters in LTA zeolite characterized by density functional theory modeling

Density functional theory modeling of luminescent properties of oligoatomic silver clusters in LTA zeolite

TÍNH TOÁN LÝ THUYẾT CẤU TRÚC HÌNH HỌC VÀ MỘT SỐ ĐẶC TRƯNG NĂNG LƯỢNG CỦA CLUSTER ĐỒNG Cun (n = 2-8)

Geometries and energetic properties of silver – doped silicon cluster SinAg (n=1-10): a DFT calculation

A DFT investigation on SinMn2+ clusters (n = 1-6): Geometries and electronic properties

Optical properties of Hydrated charged Silver tetramer and Silver hexamer Encapsulated inside the Sodalite cavity of LTA-type zeolite

A Systematic Investigation on CrCun Clusters with n = 9–16: Noble Gas and Tunable Magnetic Property

Structure, magnetism, and dissociation energy of small bimetallic cobalt-chromium oxide cluster cations: A density-functional-theory study

Study on reactive abilities between the propargyl radical (C3H3) and fulminic acid (HCNO) by means of the computational chemistry

Theoretical study on the reaction mechanisms of forming CO2 from RCOO• radicals

Synthesis, structural characterization of complexes of Zn(II), Cd(II) with quinoline’s derivatives by a combination of spectroscopy and density functional theory calculation

Synthesis, NOESY NMR study and quantum chemical calculation of stereostructure of cis-[PtCl2(piperidine)(quinolone)] complex

Xác định cấu trúc không gian của phức chất cis-[PtCl2(piperidin)(o-anizidin)] và cis-[PtCl2(piperidin)(anetol)] bằng phổ NOESY và phương pháp phiếm hàm mật độ

Theoretical modeling of optical properties of Ag8 and Ag14 silver clusters embedded in an LTA sodalite zeolite cavity

Quantum Chemistry Modeling of Luminescence Kinetics of Ag Nanoclusters Dispersed in Glass Host

Theoretical study of manganese hydrides and halides, MnXn with X = H, F, Cl, Br and n = 1–4

Mechanism of millisecond lifetime luminescence of Li nanoclusters dispersed in ZnO:Li nanocrystals

Copper doping of small gold cluster cations: Influence on geometric and electronic structure

Energy level diagram and kinetics of luminescence of Ag nanoclusters dispersed in a glass host

Experiment and theoretical modeling of the luminescence of silver nanoclusters dispersed in oxyfluoride glass

Effect of heat-treatment on luminescence and structure of Ag nanoclusters doped oxyfluoride glasses and implication for fiber drawing

Thermochemical parameters of caffeine, theophylline, and xanthine

Nghiên cứu cơ chế phản ứng của các gốc tự do CH3, C3H3, C6H5 với một số tác nhân trong pha khí bằng phương pháp hoá học tính toán

Nghiên cứu chất xúc tác hiệu năng cao trên cơ sở các cluster kim loại chuyển tiếp

Nghiên cứu khả năng ứng dụng một số cluster silic pha tạp làm vật liệu dây nano

Ảnh hưởng của kích thước và thành phần lên độ ổn định, cấu trúc, và từ tính của hệ nano-clusters kim loại chuyển tiếp nhị nguyên