Thông tin nhà nghiên cứu KH&CN

Emergence of different replica Dirac cones and intra-and intervalley scatterings in short-wavelength graphene superlattices modulated by an atomic-scale sharp potential

Exploration of glassy state in Prussian blue analogues

Excitation Spectra of Cubic Perovskite Titanates

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

Activity–Selectivity Enhancement and Catalytic Trend of CO₂ Electroreduction on Metallic Dimers Supported by N-Doped Graphene: A Computational Study

Ensemble effects on allylic oxidation within explicit solvation environments

Boosting electrocatalytic HER activity of 3D interconnected CoSP via metal doping: active and stable electrocatalysts for pH-universal hydrogen generation

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

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

Zr and Hf-metal-organic frameworks: efficient and recyclable heterogeneous catalysts for the synthesis of 2-arylbenzoxazole via ring open pathway acylation reaction

Application of deep eutectic solvent from phenol and choline chloride in electrolyte to improve stability performance in dye-sensitized solar cells

Insight into the adsorption mechanisms of methylene blue and chromium (III) from aqueous solution onto pomelo fruit peel

A proton transfer mechanism along the PO 4 anion chain in the [Zn (HPO 4)(H 2 PO 4)] 2− coordination polymer

Monitoring mechanical, electronic, and catalytic trends in a titanium metal organic framework under the influence of guest-molecule encapsulation using density functional theory

From Reticular Chemistry Design to Density Functional Theory Modeling for New Zeolitic Imidazolate Framework Topologies: Mechanical Stability, Electronic Structure, and CO2 Selectivity

Hydrogen adsorption engineering by intramolecular proton transfer on 2D nanosheets

Correction: Reticular control of interpenetration in a complex metal–organic framework

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

Anion-Cation Double Substitution in Transition Metal Dichalcogenide to Accelerate Water Dissociation Kinetic for Electrocatalysis

Atomistic observation of the collision and migration of Li on MoSe2 and WS2 surfaces through ab initio molecular dynamics

A density functional theory investigation of Nin, Pdn, Ptn Clusters (n=1-4) adsorbed on buckminsterfullerene (C60)

Ab initio direct dynamics of transition metal atom/dimers bombardments onto graphene

Effect of elasticity of the MoS2 surface on Li atom bouncing and migration: Mechanism from ab initio molecular dynamic investigations

First-principles modeling of metal(II) ferrocyanide: Electronic property, magnetism, bulk moduli, and the role of C≡N- defect

Adjusting band gap and charge transfer of organometallic complex adsorbed on MoS2 Monolayer using vertical electric-field: A first-principles investigation

The prospect of sensitizing organic dyes attached to the MoS2 surface: Physical insights from density functional theory investigations

First-principles modeling of 3D-transition-metal-atom adsorptions on silicene: A linear-response DFT+U approach”, J. Phys. Condens. Matter 28, 135301 (2016).

An ab initio investigation of O-H dissociation from the Al-OH 2 complex using molecular dynamics and neural network fitting, J. Phys. Chem. A 120, 346 (2016).

A first-principles investigation of various gas (CO, H2O, NO, and O2) adsorptions on a WS 2 monolayer: Stability and electronic properties, J. Phys. Condens. Matter 27, 305005 (2015).

An implementation of the Levenberg-Marquardt algorithm for simultaneous-energy-gradient fitting using two-layer feed-forward neural networks, Chem. Phys. Lett. 629, 40 (2015).

Electronic and magnetic properties of C60-Fen-graphene intercalating nanostructures (n=1-6) predicted from first-principles calculations, Chem. Phys. Lett. 618, 127 (2015)

Naphthalene adsorptions on graphene using Cr/Cr2/Fe/Fe2 linkages: Stability and spin perspectives from first-principles calculations, Chem. Phys. Lett. 614, 238 (2014)

Nanostructures of C60-metal-graphene (metal = Ti, Cr, Mn, Fe, or Ni): A spin-polarized density functional theory study, J. Phys. Chem. C. 118, 21057 (2014)

Migrations of oxygen vacancy in tungsten oxide (WO3): A density functional theory study, Comput. Mater. Sci. 90, 171 (2014)

Transition metal (Fe and Cr) adsorptions on buckled and planar silicene monolayers: A density functional theory investigation, J. Phys. Chem. C. 117, 23364 (2013)

First-principles modeling of C60–Cr–graphene nanostructures for supporting metal clusters, Phys. Chem. Chem. Phys. 15, 19395 (2013)

Theoretical investigations of BBS→BSB transformation on an ab initio potential energy surface obtained from neural network fitting, Chem. Phys. 426, 31 (2013)

Graphene-Cr-graphene intercalation nanostructures: Stability and magnetic properties from density functional theory investigations, J. Phys. Chem. C. 117, 3605 (2013)

Anatase-rutile phase transformation of titanium dioxide (TiO2) bulk material: A DFT+U approach, J. Phys. Condens. Matter 24, 405501 (2012)

Modified feed-forward neural network structures and combined-function-derivative approximations incorporating exchange symmetry for potential energy surface fitting, J. Phys. Chem. A 116, 4629 (2012)

Molecular dynamics investigations of chlorine peroxide dissociation on a neural network ab initio potential energy surface, Theor. Chem. Acc. 131, 1158 (2012)

Molecular dynamics investigations of ozone on an ab initio potential energy surface with the utilization of pattern-recognition neural network for accurate determination of product formation, J. Phys. Chem. A 115, 10862 (2011)

Theoretical investigation of BeH + H2→BeH2 + H using classical dynamics on an ab initio potential energy surface obtained from neural network fitting, J. Phys. Chem. A 114, 45 (2010)

Molecular dissociation of hydrogen peroxide on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting, J. Chem. Phys. 131, 014107 (2009)

Cis→trans, trans→cis isomerizations and N–O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed-forward neural network fitting, J. Chem. Phys. 128, 194310 (2008)

Khảo sát tính chất điện và từ của màng hai chiều graphene, MoS2, WS2 tương tác với kim loại và khả năng lưu trữ khí của khung vật liệu [CoFe(CN)6]2- bằng phương pháp tính toán lượng tử DFT

Xây dựng bề mặt thế năng ab initio cho hệ (H2O)n+ bằng phương pháp neural network

Phát triển mô hình mạng neuron nhân tạo để xây dựng trương lực cho graphene

Tiếp cận quy trình chuyển pha của TiO2 từ anatase sang rutile dưới tác động của nhiệt độ dựa trên phương pháp tính toán lượng tử DFT