Duy Le
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View article: Using XRD to study the factors affecting the synthesis of nano-ZIF-94 from zinc chloride
Using XRD to study the factors affecting the synthesis of nano-ZIF-94 from zinc chloride Open
ZIF-94 was successfully synthesized from zinc chloride at atmospheric pressure. The factors affecting the synthesis of ZIF-94 were studied in detail. Using X-ray diffraction (XRD) to evaluate the crystallization process of nano-ZIF-94 by c…
View article: Monolayer TiS <sub>2</sub> Nanosheets on Au(111)–Structural Characterization and Effect of Edge Stability for Shape Control
Monolayer TiS <sub>2</sub> Nanosheets on Au(111)–Structural Characterization and Effect of Edge Stability for Shape Control Open
Transition metal dichalcogenides are promising alternatives to noble metal catalysts, e.g., for (photo‐)activation of greenhouse gases or hydrogenations. Herein, a direct synthetic route for 2D TiS 2 nanosheets on Au(111) by titanium depos…
View article: Role of Spectator Species for Amine-Surface Chemistry: Reactions of Amines and Alkenes on Pt(111)
Role of Spectator Species for Amine-Surface Chemistry: Reactions of Amines and Alkenes on Pt(111) Open
This study investigates the roles of ethylene and ethylidyne in the surface chemistry of N-methylaniline (NMA) on Pt(111). Using X-ray photoelectron spectroscopy, temperature-programmed desorption, and density functional theory calculation…
View article: Unveiling Coverage-Dependent Interactions of <i>N</i>-Methylaniline with the Pt(111) Surface
Unveiling Coverage-Dependent Interactions of <i>N</i>-Methylaniline with the Pt(111) Surface Open
This study aims to elucidate the adsorption and surface chemistry of N-methylaniline (NMA) on Pt(111), using it as a model molecule to probe the activation mechanisms of aromatic amines on catalytic surfaces. Through a combination of densi…
View article: Catalytic reduction of carbon dioxide to methanol over defect-laden hexagonal boron nitride: insights into reaction mechanisms
Catalytic reduction of carbon dioxide to methanol over defect-laden hexagonal boron nitride: insights into reaction mechanisms Open
We present a density functional theory-based mechanistic understanding of CO 2 hydrogenation to value-added products on a nitrogen-vacancy (V N ) defect in hexagonal boron nitride ( dh -BN). Activation occurs through back-donation to the π…
View article: Evidence of Au(111) topological states in a kagome analogue lattice and their robustness beyond ultra-low temperatures and defect-free conditions
Evidence of Au(111) topological states in a kagome analogue lattice and their robustness beyond ultra-low temperatures and defect-free conditions Open
Kagome analogue lattice formed by the self-assembled molecular structure on Au(111) gives rise to the robustness of the topological states across varying conditions, highlighting their stability and potential for practical applications. Gr…
View article: Influence of Peripheral Substituents on Fe(II) Spin State in Complexes with Tridentate Schiff‐Base Ligands
Influence of Peripheral Substituents on Fe(II) Spin State in Complexes with Tridentate Schiff‐Base Ligands Open
Six Fe(II) complexes with substituted 6‐((quinoline‐8‐ylimino)methyl)phenolates (R 2 qsal) were synthesized. X‐ray crystal structure determination for [Fe(R 2 qsal) 2 ], where R=F ( 1 ), Cl ( 2 ), Br ( 3 ), I ( 4 ), CF 3 /H ( 5 ), or CN/H …
View article: Graphical Abstract: Angew. Chem. Int. Ed. 24/2023
Graphical Abstract: Angew. Chem. Int. Ed. 24/2023 Open
In their Research Article (e202301408), Zhao-Qing Liu et al. report the activation of lattice oxygen in spinel ZnCo 2 O 4 through filling oxygen vacancies with fluorine,t hus resulting in ahighly active catalyst for electrocatalytic oxygen…
View article: An Explicit-Implicit Hybrid Solvent Model for Grand Canonical Simulations of the Electrochemical Environment
An Explicit-Implicit Hybrid Solvent Model for Grand Canonical Simulations of the Electrochemical Environment Open
The development of ab initio methods for atomistic simulations of the electrochemical environment is essential for obtaining a mechanistic understanding of the fundamental reactions. We propose here an explicit-implicit solvent model, SOLH…
View article: Thickness dependence of superconductivity in FeSe films
Thickness dependence of superconductivity in FeSe films Open
The films of FeSe on substrates have attracted attention because of their unusually high-temperature (Tc) superconducting properties whose origins continue to be debated. To disentangle the competing effects of the substrate and interlayer…
View article: Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network
Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network Open
Creation, stabilization, characterization, and control of single transition metal (TM) atoms may lead to significant advancement of the next-generation catalyst. Metal organic network (MON) in which single TM atoms are coordinated and sepa…
View article: Dark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theory
Dark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theory Open
We present here a formalism based on time-dependent density-functional theory (TDDFT) to describe characteristics of both intra- and inter-valley excitons in semiconductors, the latter of which had remained a challenge. Through the usage o…
View article: Supplemental data for "Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network"
Supplemental data for "Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network" Open
Atomic coordinates of structures used in N. Ud Din, D. Le, T. S. Rahman "Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network", J. Phys.: Condens. Matter .(2023). DOI: 10.1088/1361-648X/acb8f3
View article: Supplemental data for "Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network"
Supplemental data for "Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network" Open
Atomic coordinates of structures used in N. Ud Din, D. Le, T. S. Rahman "Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network", J. Phys.: Condens. Matter .(2023). DOI: 10.1088/1361-648X/acb8f3
View article: Evidence of symmetry breaking in a Gd<sub>2</sub>di-nuclear molecular polymer
Evidence of symmetry breaking in a Gd<sub>2</sub>di-nuclear molecular polymer Open
A chiral 3D coordination compound, [Gd 2 (L) 2 (ox) 2 (H 2 O) 2 ], arranged around a dinuclear Gd unit has been characterized by X-ray photoemission and X-ray absorption measurements in the context of density functional theory studies.
View article: Electronic structure of cobalt valence tautomeric molecules in different environments
Electronic structure of cobalt valence tautomeric molecules in different environments Open
A joint spectroscopy and ab initio study identifies electronic orbitals of valence tautomeric complexes on different semiconducting polymers, including a spin-polarized ligand-to-metal charge transfer state that spans the entire molecular …
View article: Computational data for "On the role of metal cations in CO2 electrocatalytic reduction"
Computational data for "On the role of metal cations in CO2 electrocatalytic reduction" Open
This dataset is used for the analysis published in D. Le and T.S. Rahman, "On the role of metal cations in CO2 electroreduction reduction," Nature Catalysis (2022). DOI:10.1038/s41929-022-00876-2
View article: Computational data for "On the role of metal cations in CO2 electrocatalytic reduction"
Computational data for "On the role of metal cations in CO2 electrocatalytic reduction" Open
This dataset is used for the analysis published in D. Le and T.S. Rahman, "On the role of metal cations in CO2 electroreduction reduction," Nature Catalysis (2022). DOI:10.1038/s41929-022-00876-2
View article: Thickness-dependent spin bistable transitions in single-crystalline molecular 2D material
Thickness-dependent spin bistable transitions in single-crystalline molecular 2D material Open
The advent of two-dimensional (2D) crystals has led to numerous scientific breakthroughs. Conventional 2D systems have in-plane covalent bonds and a weak out-of-plane van-der-Waals bond. Here we report a new type of 2D material composed of…
View article: Issue Information
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Wiley's Corporate Citizenship initiative seeks to address the environmental, social, economic, and ethical challenges faced in our business and which are important to our diverse stakeholder groups.Since launching the initiative, we have f…
View article: Electron–phonon interaction and ultrafast photoemission from doped monolayer MoS<sub>2</sub>
Electron–phonon interaction and ultrafast photoemission from doped monolayer MoS<sub>2</sub> Open
We present results of combined density functional theory and many-body theory analysis of the effect of electron–phonon coupling on photoluminescence and ultrafast response of electron doped monolayer MoS 2 .
View article: Supplementary data for "Methanol carbonylation to acetaldehyde on Au particles supported by single-layer MoS2 grown on silica"
Supplementary data for "Methanol carbonylation to acetaldehyde on Au particles supported by single-layer MoS2 grown on silica" Open
This dataset contains the following structures, that are used in: K. Almeida, K.L. Chagoya, A. Felix, T. Jiang, D. Le, T.B. Rawal, P.E. Evans, M. Wurch, K. Yamaguchi, P.A. Dowben, L. Bartels, T.S. Rahman, and R.G. Blair, "Methanol carbonyl…
View article: Growth of Graphene Nanoflakes/<i>h</i>‐BN Heterostructures
Growth of Graphene Nanoflakes/<i>h</i>‐BN Heterostructures Open
2D materials such as graphene, hexagonal boron nitride ( h‐ BN), or transition metal dichalcogenides, and their heterostacks are gaining increasing interest because of their extraordinary properties, which can range from superconductivity …
View article: Anisotropic Properties of Quasi‐1D In<sub>4</sub>Se<sub>3</sub>: Mechanical Exfoliation, Electronic Transport, and Polarization‐Dependent Photoresponse
Anisotropic Properties of Quasi‐1D In<sub>4</sub>Se<sub>3</sub>: Mechanical Exfoliation, Electronic Transport, and Polarization‐Dependent Photoresponse Open
Theoretical and experimental investigations of various exfoliated samples taken from layered In 4 Se 3 crystals are performed. In spite of the ionic character of interlayer interactions in In 4 Se 3 and hence much higher calculated cleavag…
View article: Issue Information
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