Thông tin nhà nghiên cứu KH&CN

Unraveling the Synergy Effect of Bimetallic Zn–Mn-Based Catalysts for Polyethylene Terephthalate Glycolysis

SnSb monolayer: A promising 2D candidate for high sensitivity NO2 gas sensing

Synthesis of Urchin‐Like Au@TiO2 Nano‐Carriers as a Drug‐Loading System Toward Cancer Treatment

Unveiling Versatile Electronic Properties and Contact Features of Metal–Semiconductor Graphene/γ-Ge2SSe van der Waals Heterostructures

Advancing hydrodesulfurization in heavy Oil: Recent developments, challenges, and future prospects

Molecular insights into the interactions between PEG carriers and drug molecules from Celastrus hindsii: a multi-scale simulation study

Janus TiSi3H (Z = N, P, As) monolayers with large out-of-plane piezoelectricity and high electron mobility: first-principles study

Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study

Monolayers Sn2Te2X4 (X= P, As) as promising materials for photocatalytic water splitting and flexible devices: a DFT study

Reaction probability and kinetics of water splitting on the penta-NiAs2 monolayer from an ab initio molecular dynamics investigation

Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation

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

Differences between surfactant-free Au@Ag and CTAB-stabilized Au@Ag star-like nanoparticles in the preparation of nanoarrays to improve their surface-enhanced Raman scattering (SERS) performance

Bulk Rashba-Type Spin Splitting in Non-Centrosymmetric Artificial Superlattices

The Role of Chloride ion in the Silicate Condensation Reaction from ab Initio Molecular Dynamics Simulations

P-incorporated CuO/Cu2S heteronanorods as efficient electrocatalysts for the glucose oxidation reaction toward highly sensitive and selective glucose sensing

Orbital-engineered anomalous Hall conductivity in stable full Heusler compounds: a pathway to optimized spintronics

Structural, mechanical, electronic and thermodynamic analysis of calcium aluminum silicate crystalline phases in stone wool insulation materials: A first-principles study

Pumpkin shell-derived activated carbon-supported S-incorporated transition metal oxide electrocatalyst for hydrogen evolution reaction

Data-driven design of high-curie temperature full-heusler alloys for spintronic applications

Thermophysical properties of polyethylene glycol oligomers via molecular dynamics simulations

Insight into interface chemistry of metal oxides anchored on biowaste-derived support for highly selective glycolysis of waste polyethylene terephthalate

Effective Charge Separation in a Dual-Single-Atom Photocatalyst for Sacrificial Agent-Free H2 Evolution

Unlocking electrocatalytic dynamics with anti-MXene borides monolayers for nitrate reduction

Ultrathin Titanium Carbide-modified Separator for High-performance Lithium-Sulfur Batteries

A new mode of luminescence in lanthanide oxalates metal–organic frameworks

Ab Initio Investigation of O–H Dissociation from the Al–OH2 Complex Using Molecular Dynamics and Neural Network Fitting

Atomistic Observation of the Collision and Migration of Li on the MoSe2 and WS2 Surfaces through Ab Initio Molecular Dynamics

Bulk Rashba‐Type Spin Splitting in Non‐Centrosymmetric Artificial Superlattices

Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation

Effect of Co substitution on ferrimagnetic Heusler compound Mn3Ga

Effect of Elasticity of the MoS2 Surface on Li Atom Bouncing and Migration: Mechanism from Ab Initio Molecular Dynamic Investigations

First-principles study on magnetocrystalline anisotropy of cobalt films: hcp vs fcc

Induced Magnetism of the MoS2 Monolayer during the Transition Metal (Fe/Ni) Bombardment Process: A Nonadiabatic Ab Initio Collision Dynamics Investigation

Penetrating Probability and Cross Section of the Li+-C60 Encapsulation Process through an Ab Initio Molecular Dynamics Investigation

Reaction probability and kinetics of water splitting on the penta-NiAs 2 monolayer from an ab initio molecular dynamics investigation

Role of quantum well in Pd (111) thin film magnetism

Nghiên cứu thiết kế cấu trúc spintronic dựa trên hợp chất full Heusler cho ứng dụng chế tạo bộ nhớ STT-RAM sử dụng phương pháp học máy