ACKNOWLEDGEMENTS

Broadband diffraction of correlated photons from crystal superlattices
Date:
Description:
02 Sep 2021
Sources of broadband quantum correlated photons present a valuable resource for quantum metrology, sensing, and communication. Here, we report the generation of spectrally broadband correlated photons from...
Manipulating Intermediates at the Au–TiO2 Interface over InP Nanopillar Array for Photoelectrochemical CO2 Reduction
Date:
Description:
31 Aug 2021
Photoelectrochemical (PEC) reduction of CO2 with H2O is a promising approach to convert solar energy and greenhouse gas into value-added chemicals or fuels. However, the exact role of structures and interfaces of photoelectrodes in governing the...
Simultaneously enhancing the ultimate strength and ductility of high-entropy alloys via short-range ordering
Date:
Description:
16 Aug 2021
Simultaneously enhancing strength and ductility of metals and alloys has been a tremendous challenge. Here, we investigate a CoCuFeNiPd high-entropy alloy (HEA), using a combination of Monte Carlo method, molecular dynamic simulation...
Mechanistic Investigation of Electrostatic Field-Enhanced Water Evaporation
Date:
Description:
26 Jul 2021
Investigations on external electrostatic field (EEF)-enhanced liquid water evaporation have been reported decades ago, which suggest that molecular alignment and polarization tuned by EEF accelerating the phase change process could...
Designing Intrinsic Topological Insulators in Two-Dimensional Metal−Organic Frameworks
Date:
Description:
20 Jul 2021
The connection between electronic structures of metal−organic frameworks (MOFs) and their building subunits is a key cornerstone for rational MOF material design. Some two-dimensional conjugated MOFs were reported to be topological insulators.
A Stretchable and Transparent Electrode Based on PEGylated Silk Fibroin for In Vivo Dual-Modal Neural-Vascular Activity Probing
Date:
Description:
18 Jul 2021
Transparent electrodes that form seamless contact and enable optical interrogation at the electrode–brain interface are potentially of high significance for neuroscience studies. Silk hydrogels can offer an ideal platform for transparent neural interfaces...
Electron n-doping of a highly electron-deficient chlorinated benzodifurandione-based oligophenylene vinylene polymer using benzyl viologen radical cations
Date:
Description:
15 Jul 2021
Benzodifurandione-based oligophenylene vinylene (BDOPV) is a very strong electron-accepting moiety that has a very low lowest unoccupied molecular orbital (LUMO) value of −4.24 eV. Consequently, benzodifurandione-based polyphenylene vinylene (BDPPV)...
A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response
Date:
Description:
14 Jul 2021
As a unique class of molecular electronic materials, organic donor–acceptor complexes now exhibit tantalizing prospect for heat–electricity interconversion. Over the past decades, in design of these materials for thermoelectric applications,...
Molecular dynamics simulations to elucidate translocation and permeation of active from lipid nanoparticle to skin: complemented by experiments
Date:
Description:
05 Jul 2021
One of the most realistic approaches for delivering actives (pharmaceuticals/cosmetics) deep into skin layers is encapsulation into nanoparticles (NPs). Nonetheless, molecular-level mechanisms related to active delivery from NPs to the skin...
Pentanidium-Catalyzed Direct Assembly of Vicinal All-Carbon Quaternary Stereocenters through C(sp3)-C(sp3) Bond Formation
Date:
Description:
26 Jun 2021
The stereoselective construction of vicinal all-carbon quaternary stereocenters has long been a formidable synthetic challenge. Direct asymmetric coupling of a tertiary carbon nucleophile with a tertiary carbon electrophile is...
Tunable Nitrogen-Doping of Sulfur Host Nanostructures for Stable and Shuttle-Free Room-Temperature Sodium–Sulfur Batteries
Date:
Description:
14 Jun 2021
Room-temperature sodium–sulfur batteries have potential in stationary applications, but challenges such as loss of active sulfur and low electrical conductivity must be solved. Nitrogen-doped nanocarbon host cathodes have been employed in metal–sulfur batteries: ...
First-principles-based high-throughput computation for high entropy alloys with short range order
Date:
Description:
11 Jun 2021
We extend the small set of ordered structures (SSOS) method to calculate several typical materials properties of high entropy alloys (HEAs) with short range order (SRO). Using both equimolar and non-equimolar quinary CoCuFeNiPd HEAs with SRO as an example,...
Highly Thermal-Wet Comfortable and Conformal Silk-Based Electrodes for On-Skin Sensors with Sweat Tolerance
Date:
Description:
10 Jun 2021
Noninvasive and seamless interfacing between the sensors and human skin is highly desired for wearable healthcare. Thin-film-based soft and stretchable sensors can to some extent form conformal contact with skin even under dynamic movements for high-fidelity signals acquisition.
Rapid fabrication of complex nanostructures using room-temperature ultrasonic nanoimprinting
Date:
Description:
25 May 2021
Despite its advantages of scalable process and cost-effectiveness, nanoimprinting faces challenges with imprinting hard materials (e.g., crystalline metals) at low/room temperatures, and with fabricating complex nanostructures rapidly (e.g., heterojunctions of metal and oxide)
Time- and memory-efficient genome assembly with Raven
Date:
Description:
20 May 2021
Whole genome sequencing technologies are unable to invariably read DNA molecules intact, a shortcoming that assemblers try to resolve by stitching the obtained fragments back together. Here, we present methods for the improvement of de novo genome assembly from...
High-performance & thermally stable n-type polymer thermoelectrics based on a benzyl viologen radical cation-doped ladder-type conjugated polymer
Date:
Description:
07 May 2021
Over the past five years, the understanding of n-doped conjugated polymers has greatly accelerated the science of n-type polymer thermoelectrics. Part of this rapid progress is based on the emergence of new high-performance n-type conjugated polymers.
Light-Emitting Diodes with Manganese Halide Tetrahedron Embedded in Anti-Perovskites
Date:
Description:
26 Apr 2021
The formability of antiperovskite [MX4]XA3-type (A(I) = alkali metals; M(II) = transition metals; X = Cl, Br, I) can be predicted by building the analysis theory. To validate the prediction model, a series of cesium–manganese antiperovskite single crystals...
Synthesis of 0D Manganese‐Based Organic–Inorganic Hybrid Perovskite and Its Application in Lead‐Free Red Light‐Emitting Diode
Date:
Description:
18 Apr 2021
Lead‐based perovskite light‐emitting diodes (PeLEDs) have exhibited excellent purity, high efficiency, and good brightness. In order to develop nontoxic, highly luminescent metal halide perovskite materials, tin, copper, germanium, zinc, bismuth,...
Enantioselective modification of sulfonamides and sulfonamide-containing drugs via carbene organic catalysis
Date:
Description:
15 Mar 2021
A carbene-catalyzed method for highly enantioselective modification of sulfonamides is disclosed. The reaction proceeds under mild conditions with broad substrate scope, wide functional group tolerance, and good to excellent yields.
Effect of Annealing-Induced Tensions on the Mechanical Failure of Copper/Copper Interface in Wafer-to-Wafer Hybrid Bonding
Date:
Description:
22 Feb 2021
The copper/copper (Cu/Cu) interface has an important role in wafer-to-wafer hybrid bonding for 3D integration applications. Reports indicate the possibility of the formation of post-bonding interfacial voids and cracks which must be avoided.
Rapid Estimation of Binding Constants for Cucurbit[8]uril Ternary Complexes Using Electrochemistry
Date:
Description:
17 Feb 2021
Supramolecular complexes are of fundamental interests in biomedicines and adaptive materials, and thus facile methods to determine their binding affinity show usefulness in the design of novel drugs and materials. Herein, we report a novel approach...
Separation drag reduction through a spanwise oscillating pressure gradient
Date:
Description:
10 Feb 2021
An oscillating spanwise pressure gradient is imposed numerically to control the flow separation and reduce the drag of a turbulent flow in a channel with square bars. The transverse flow produces a maximum drag reduction of 25 %...
Revealing high-fidelity phase selection rules for high entropy alloys: A combined CALPHAD and machine learning study
Date:
Description:
29 Jan 2021
We reveal high-fidelity new phase selection rules for high entropy alloys (HEAs) by combining CALPHAD calculations and the machine learning (ML) method. Employing Thermo-Calc and TCHEA3 database, we first generate more than 300,000 equilibrium phase data...
Carbene-Catalyzed Activation of Remote Nitrogen Atoms of (Benz)imidazole-Derived Aldimines for Enantioselective Synthesis of Heterocycles
Date:
Description:
19 Jan 2021
A new mode of carbene-catalyzed heteroatom activation and asymmetric reactions is disclosed. The reaction starts with addition of a carbene catalyst to a (benz)imidazolederived aldimine substrate.
Complementary local-global approach for phonon mode connectivities
Date:
Description:
19 Jan 2021
Sorting and assigning phonon branches (e.g., longitudinal acoustic) of phonon modes is important for characterizing the phonon bands of a crystal and the determination of phonon properties such as the Grüneisan parameter and group velocity.
Chemical-Affinity Disparity and Exclusivity Drive Atomic Segregation, Short-Range Ordering, and Cluster Formation in High-Entropy Alloys
Date:
Description:
17 Jan 2021
Recently, atomic segregation, short-range ordering, and cluster formation have been observed experimentally in high-entropy alloys (HEAs). Differences in the atomic size and electronegativity of constituent elements were proposed...
Magnon relaxation time in ferromagnetic Cr2Ge2Te6 monolayer governed by magnon-phonon interaction
Date:
Description:
11 Jan 2021
Recently, bulk and multi-layer Cr2Ge2Te6 (CGT) has garnered much attention because of its interesting physical properties and promising technological aspects, including information storage and spintronic application.
Effect of surface coupling agents on the mechanical behaviour of polypropylene/silica composites: a molecular dynamics study
Date:
Description:
06 Jan 2021
We investigate the mechanical behavior of polypropylene/silica composites under mode I and II loading by using molecular dynamics simulations, focusing on the effects of two typical surface coupling agents of HMDZ and APTES on the interface deformation and failure.
Unravelling V6O13 Diffusion Pathways via CO2 Modification for High-Performance Zinc Ion Battery Cathode
Date:
Description:
04 Jan 2021
Vanadium-based oxide is widely investigated as a zinc ion battery (ZIB) cathode due to its ability to react reversibly with Zn2+. Despite its successful demonstration, modification with simple molecules has shown some promise in enhancing the performance of ZIBs.
The benzyl viologen radical cation: an effective n-dopant for poly (naphthalenediimide-bithiophene)
Date:
Description:
20 Aug 2020
Despite the high performance of poly[N,N′-bis(2-octyldodecyl)-1,4,5,8-naphthalenediimide-2,6-diyl]-alt-5,5′-(2,2′-bithiophene) (pNDI-2T) in field-effect transistors, literature reports on its electrical conductivity...
Cocrystal Formulations: Evaluation of the Impact of Excipients on Dissolution by Molecular Simulation and Experimental Approaches
Date:
Description:
22 Dec 2020
Cocrystallization has matured into an established technique for fine-tuning the physicochemical properties of active pharmaceutical ingredients (APIs). This technique has been adopted by pharmaceutical drug companies, with...
Bicyclic Guanidine-Catalyzed Asymmetric Cycloaddition Reaction of Anthrones—Bifunctional Binding Modes and Origin of Stereoselectivity
Date:
Description:
11 Nov 2020
We report a computational analysis of the [5,5] bicyclic guanidine-catalyzed asymmetric cycloaddition reaction of anthrones. Based on extensive conformational search of key intermediates and transition states on the...
Encapsulation of Ferulic Acid in Lipid Nanoparticles as Antioxidant for Skin: Mechanistic Understanding through Experiment and Molecular Simulation
Date:
Description:
04 May 2020
Ferulic acid, though used in formulations of skin-care and cosmetic products, suffers from the problems of poor stability and low aqueous solubility. Encapsulation into nanoparticles can be a viable route to overcome these inherent problems...
Origin of anomalous laminar cracking, volume expansion and weight increase of Ti2AlC MAX phase powders at 600 °C
Date:
Description:
15 Apr 2020
Planar cracks tend to form in Al-containing Mn+1AXn phase materials after oxidation at an intermediate temperature range between 550 and 650 °C, although they have outstanding oxidation resistance beyond 1200 °C. . .
First-principles study of coadsorption of Cu2+ and Cl− ions on the Cu (110) surface
Date:
Description:
26 Feb 2020
Motivated by the importance of Cl− in the industrial electrolytic Cu plating process, we study the coadsorption of Cl− and Cu2+ on the Cu (110) surface using first-principles density functional theory (DFT) calculations . . .