ACKNOWLEDGEMENTS

Reactivity of Diamines in Acyclic Diamino Carbene Gold Complexes
Date:
Description:
4 May 2022
Acyclic diamino carbenes (ADCs) are interesting alternatives to their more widely studied N-heterocyclic carbene counterparts, particularly due to their greater synthetic accessibility and properties such as increased sigma donation and structural flexibility.
Enhanced Stability and Mechanical Properties of a Graphene–Protein Nanocomposite Film by a Facile Non-Covalent Self-Assembly Approach
Date:
Description:
1 Apr 2022
Graphene-based nanocomposite films (NCFs) are in high demand due to their superior photoelectric and thermal properties, but their stability and mechanical properties form a bottleneck.
Predicting diagnosis 4 years prior to Alzheimer’s disease incident
Date:
Description:
24 Mar 2022
This study employed a deep learning longitudinal model, graph convolutional and recurrent neural network (graph-CNN-RNN), on a series of brain structural MRI scans for AD prognosis. It characterized whole-brain morphology via...
Explore the full temperature-composition space of 20 quinary CCAs for FCC and BCC single-phases by an iterative machine learning + CALPHAD method
Date:
Description:
22 Mar 2022
The search for desired complex concentrated alloys (CCAs) remains a daunting task because of the vast temperature/chemical composition space. While CALPHAD is a reliable technique, it requires intensive computations.
Carbene-Catalyzed Enantioselective Sulfonylation of Enone Aryl Aldehydes: A New Mode of Breslow Intermediate Oxidation
Date:
Description:
11 Mar 2022
A carbene-catalyzed sulfonylation reaction between enone aryl aldehydes and sulfonyl chlorides is disclosed. The reaction effectively installs sulfone moieties in a highly enantioselective manner to afford sulfone-containing bicyclic lactones.
Upcycling Silicon Photovoltaic Waste into Thermoelectrics
Date:
Description:
07 Mar 2022
Two decades after the rapid expansion of photovoltaics, the number of solar panels reaching the end-of-life is increasing. While precious metals such as silver and copper are usually recycled, silicon,...
Chemical affinity can govern notch-tip brittle-to-ductile transition in metallic glasses
Date:
Description:
14 Feb 2022
Chemical short-range order (CSRO) has emerged as an important index of material properties for multicomponent metallic alloys and glasses, but its role in transition between brittle and ductile fracture mechanisms is not understood.
Synthesis of chiral sulfinate esters by asymmetric condensation
Date:
Description:
14 Feb 2022
Achiral sulfur functional groups such as sulfonamide, sulfone, thiols and thioethers are common in drugs and natural products. However, chiral sulfur functional groups are often neglected as pharmacophores1–3; but sulfoximine, with its unique physicochemical and...
Unraveling the Synergistic Effect of Re and Cs Promoters on Ethylene Epoxidation over Silver Catalysts with Machine Learning-Accelerated First-Principles Simulations
Date:
Description:
04 Feb 2022
Co-promotion of Ag catalysts by Re and Cs leads to ethylene oxide (EO) selectivity higher than that achievable by either promoter alone. However, the atomistic and electronic mechanisms behind this synergistic co-promotion remain unclear. 
Spatio-temporal directed acyclic graph learning with attention mechanisms on brain functional time series and connectivity
Date:
Description:
30 Jan 2022
We develop a deep learning framework, spatio-temporal directed acyclic graph with attention mechanisms (ST-DAG-Att), to predict cognition and disease using functional magnetic resonance imaging (fMRI). 
Low-temperature dielectric relaxation associated with NbO6 octahedron distortion in antimony modified potassium sodium niobate ceramics
Date:
Description:
29 Jan 2022
Although the antimony (Sb) has been widely used to modify potassium sodium niobate (KNN) ceramics for tailoring the phase structure and performance, the role of Sb still remains insufficiently understood,...
Electric Field-Induced Phase Transition of Nanowires on Germanium(001) Surfaces
Date:
Description:
25 Jan 2022
The manipulation of conductive nanowires (NWs) on semiconductor platforms provides important insights into the fabrication of nanoscale electronic devices. In this work, we directly observed the electric field-induced phase transitions in...
A Dual-Surface Mechanism of Oxidant-Free Pyrrole Polymerization in the Two-Dimensional Titanium Carbide (MXene) Interlayer Nanospace
Date:
Description:
18 Jan 2022
The influence of confinement in acidic nanotemplates on the polymerization reaction of pyrrole was previously reported. Similarly, an in situ oxidant-free polymerization of pyrrole on and in between the Ti3C2 MXene layers has been demonstrated experimentally.
Catalytic atroposelective synthesis of axially chiral benzonitriles via chirality control during bond dissociation and CN group formation
Date:
Description:
10 Jan 2022
The applications of axially chiral benzonitriles and their derivatives remain mostly unexplored due to their synthetic difficulties. Here we disclose an unusual strategy for atroposelective access to benzonitriles via formation of the nitrile unit on biaryl scaffolds pre-installed...
Robust and Resource-Efficient Data-Free Knowledge Distillation by Generative Pseudo Replay
Date:
Description:
09 Jan 2022
Data-Free Knowledge Distillation (KD) allows knowledge transfer from a trained neural network (teacher) to a more compact one (student) in the absence of original training data. Existing works use a validation set to monitor the accuracy of the student over... 
Impact velocity-dependent bonding mechanisms in metal cold spray
Date:
Description:
07 Jan 2022
In this paper, we probe the bonding mechanisms for an impacting particle on a substrate, as in the cold spray process, over a range of impact velocities using molecular dynamics simulations. For the model copper/copper system,...
Highly Efficient Multiphoton Absorption of Zn-AIEgen Frameworks
Date:
Description:
28 Dec 2021
A series of luminescent frameworks were synthesized from the selective combination of AIE-linker tetra-(4-carboxylphenyl)ethylene (H 4 TCPE) and Zn 2+ . Complex 1 was formed by the close packing of Zn-TCPE hinge, and isostructural complexes 2 - 5 were constructed by the linkage of...
First-Principles Study of Surface Orientation Dependent Corrosion of BCC Iron
Date:
Description:
17 Dec 2021
Using inputs from first-principles calculations, an ab initio model was employed to investigate crystal orientation dependent corrosion behavior of BCC iron. Results showed that the sequence of corrosion susceptibility of BCC Fe surfaces is in the order of (100)>(111)>(211)>(310)>(110).
Extraordinary strain hardening from dislocation loops in defect-free Al nanocubes
Date:
Description:
10 Dec 2021
The interaction of crystalline defects leads to strain hardening in bulk metals. Metals with high stacking fault energy (SFE), such as aluminum, tend to have low strain hardening rates due to an inability to form stacking faults and deformation twins.
Uncovering the Self-Organized Nanowires on Au-Modified Ge(001) Surfaces
Date:
Description:
09 Dec 2021
A fundamental understanding of the atomic and electronic structures of metallic nanowires (NWs) on semiconductors is critical for micro- or molecular electronics. The deposition of Au atoms on Ge(001) surfaces can trigger the self-assembly of atomic NWs extending for hundreds of...
Modified Embedded-Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals
Date:
Description:
01 Dec 2021
Modified embedded-atom method (MEAM) potentials have been widely used in molecular dynamics (MD) simulations to describe the interatomic interactions in metallic systems. However, conventional MEAM potentials are almost exclusively fit to a limited number of key...
Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles
Date:
Description:
29 Nov 2021
Interfacial adhesion between polymer matrix and reinforcing silica nanoparticles plays an important role in strengthening polypropylene (PP) composite. To improve the adhesion strength,... 
Common functional brain networks between attention deficit and disruptive behaviors in youth
Date:
Description:
20 Nov 2021
Attention deficits (AD) and disruptive behavior (DB) are highly comorbid youth externalizing behaviors. This study aimed to study reliable functional brain networks shared by AD and DB in youth aged from 8 to 21 years... 
Integrated structural and functional atlases of Asian children from infancy to childhood
Date:
Description:
09 Nov 2021
The developing brain grows exponentially in the first few years of life. There is a need to have age-appropriate brain atlases that coherently characterize the geometry of the cerebral cortex, white matter tracts, and functional organization.
Rechargeable Magnesium Batteries Enabled by Conventional Electrolytes with Multifunctional Organic Chloride Additives
Date:
Description:
08 Nov 2021
The development of a conventional electrolyte, based on commercially available magnesium (Mg) salts in organic solvents, remains one of the most challenging quests for rechargeable Mg batteries. Conventional electrolytes typically form a passivation layer on Mg metal anode,...
Deterministic, scalable, and entanglement efficient initialization of arbitrary quantum states
Date:
Description:
26 Oct 2021
Quantum computing promises to provide exponential speed-ups to certain classes of problems. In many such quantum algorithms, a classical vector b is encoded in the amplitudes of a quantum state |bi.
Revisiting Cl-Induced Degradation of MnS Inclusions Using DFT
Date:
Description:
25 Oct 2021
TCl-induced passivity breakdown is one of the major causes of corrosion for ferrous alloys. On a passive layer, manganese sulfide (MnS) inclusions are known to be the preferred sites for pit initiation. While the breakdown process has been examined,...
The origin of the particle-size-dependent selectivity in 1-butene isomerization and hydrogenation on Pd/Al2O3 catalysts
Date:
Description:
20 Oct 2021
The selectivity of 1-butene hydrogenation/isomerization on Pd catalysts is known to be particle size dependent. Here we show that combining well-defined model catalysts, atmospheric pressure reaction kinetics,...
Synthesis of C-glycosides by Ti-catalyzed stereoselective glycosyl radical functionalization
Date:
Description:
12 Oct 2021
C-Alkyl glycosides occur widely in nature and are indispensable in drug development programs, owing to their diverse range of medicinal properties. Previous synthetic efforts often utilize stoichiometric reagents,... 
Simultaneously enhancing the strength and toughness of short fiber reinforced thermoplastic composites by fiber cross-linking
Date:
Description:
08 Oct 2021
In recent years, short fiber reinforced thermoplastic composites (SFRTPCs) have attracted significant interest due to their low density, high strength and toughness, environmental resistance and low cost.
Interactions between Poloxamer, PEOx-PPOy-PEOx, and Non-ionic Surfactant, Sucrose Monolaurate: A Study on Potential Allergenic Effect using Model Phospholipid Membrane
Date:
Description:
07 Oct 2021
Sugar-based surfactants are involved in skin related allergy cases in the past decade. Skin irritation starts with the interaction of the surfactant with the skin lipids leading to lipid emulsification and eventual barrier damage.
SERS Chemical Enhancement of 2,4,5-Trichlorophenoxyacetic Acid Adsorbed on Silver Substrate
Date:
Description:
23 Sep 2021
Surface-enhanced Raman spectroscopy (SERS) was employed to gain an understanding of the chemical enhancement mechanism of 2,4,5-trichlorophenoxyacetic acid (2,4,5-T), an Agent Orange, adsorbed on a silver substrate surface.
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 . . .