ACKNOWLEDGEMENTS

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 . . .
Suite of Organoplatinum(II) Triangular Metallaprism: Aggregation- Induced Emission and Coordination Sequence Induced Emission Tuning
Date:
Description:
31 May 2019
A series of triangular metallaprisms with a kinetically inert Pt−N bond have been synthesized from the stepwise assembly of a Pt-corner, linear linker 4,4′- bipy (4,4′-bipy = 4,4′-bipyridine) and triangular ligand . . .
Configuration-Controllable E/Z Isomers Based on Tetraphenylethene: Synthesis, Characterization, and Applications
Date:
Description:
21 Jan 2019
Configuration-controllable E/Z isomers based on tetraphenylethene were prepared with a facile and effective method. First, compounds 1 and 2, configuration-controllable precursors of E/Z isomers, were synthesized . . .
Symmetrical and non-symmetrical 3D wing deformation of flapping micro aerial vehicles
Date:
Description:
30 May 2016
Wing deformation can improve the performance of flapping wing MAV. Although this can be achieved through passive wing deformation, it is not possible to tune the deformation easily to obtain maximum performance . . .
Transient climate impacts for scenarios of aerosol emissions from Asia: a story of coal versus gas
Date:
Description:
25 Jan 2016
Fuel usage is an important driver of anthropogenic aerosol emissions. In Asia, it is possible that aerosol emissions may increase if business continues as usual, with economic growth driving an increase in coal burning . . .
ST3GAL1-Associated Transcriptomic Program in Glioblastoma Tumor Growth, Invasion, and Prognosis
Date:
Description:
07 Nov 2015
Cell surface sialylation is associated with tumor cell invasiveness in many cancers. Glioblastoma is the most malignant primary brain tumor and is highly infiltrative...
Phosphonium salt incorporated hypercrosslinked porous polymers for CO2 capture and conversion
Date:
Description:
28 Aug 2015
Various novel hypercrosslinked porous polymers with phosphonium salt incorporated into their networks were developed . . .
Enhanced marine sulphur emissions offset global warming and impact rainfall
Date:
Description:
21 Aug 2015
Artificial fertilisation of the ocean has been proposed as a possible geoengineering method for removing carbon dioxide from the atmosphere. The associated increase in marine primary productivity may lead to an increase in emissions of dimethyl sulphide (DMS), the primary source of sulphate aerosol over remote ocean regions, potentially causing direct and cloud-related indirect aerosol effects on climate . . .
Imidazolium salt-modified porous hypercrosslinked polymers for synergistic CO2 capture and conversion
Date:
Description:
21 Apr 2015
A three-dimensional numerical simulation of a four-wing (two wings on each side, one on top of another) flapping micro-aerial vehicle (FMAV), known as the Delfly micro, is performed using an immersed boundary method Navier–Stokes finite volume solver at Reynolds numbers of 5500 (forward flight condition) . . .
Numerical simulation of a flapping four-wing micro-aerial vehicle
Date:
Description:
21 Apr 2015
A three-dimensional numerical simulation of a four-wing (two wings on each side, one on top of another) flapping micro-aerial vehicle (FMAV), known as the Delfly micro, is performed using an immersed boundary method Navier–Stokes finite volume solver at Reynolds numbers of 5500 (forward flight condition) . . .
Electrically-Excited Surface Plasmon Polaritons with Directionality Control
Date:
Description:
23 Feb 2015
Compact electrical sources of surface plasmon polaritons (SPPs) are promising for integration with high-speed electronics. Being a highly compact source, the point dipole has the ability to directly couple to surface plasmon modes, and be electrically driven through the inelastic tunneling of electrons, for example, at the tip of a scanning tunneling microscope (STM) . . .
Electrocatalytic Oxygen Evolution at Surface-Oxidized Multiwall Carbon Nanotubes
Date:
Description:
06 Feb 2015
Large-scale storage of renewable energy in the form of hydrogen (H2) fuel via electrolytic water splitting requires  the  develop- ment of water oxidation catalysts that are efficient and abundant ...
Image Dipole Method for the Beaming of Plasmons from Point Sources
Date:
Description:
18 Nov 2014
A point dipole source models the electrical excitation of surface plasmon polaritons (SPPs), and is promising as a compact source for the beaming of plasmons in optical nanocircuits. However, conventional design approaches rely on iterative numerical simulations to achieve beaming from dipole sources, and they consume significant computing resources. Here, we introduce a universal semianalytical approach to solve the reflection of dipole-excited SPPs from the edge of a metal film by developing the image dipole method for SPPs . . .
An N-Heterocyclic Silylene-Stabilized Digermanium(0) Complex
Date:
Description:
29 Sep 2014
The synthesis of an N-heterocyclic silylene-stabilized digermanium(0) complex is described. The reaction of the amidinate-stabilized silicon(II) amide [LSiN(SiMe3)2](1; L = PhC(NtBu)2) with GeCl2·dioxane in toluene afforded the SiII–GeII adduct [L{(Me3Si)2N}Si!GeCl2](2) . . .
Composition and grain size effects on the structural and mechanical properties of CuZr nanoglasses
Date:
Description:
30 Jul 2014
Nanoglasses (NGs), metallic glasses (MGs) with a nanoscale grain structure, have the potential to considerably increase the ductility of traditional MGs while retaining their outstanding mechanical properties . . .
Simulating Congestion Dynamics of Train Rapid Transit using Smart Card Data
Date:
Description:
06 Jun 2014
Investigating congestion in train rapid transit systems (RTS) in today's urban cities is a challenge compounded by limited data availability and difficulties in model validation. Here, we integrate information from travel smart card data, a mathematical model of route choice, and a full-scale agent-based model of the Singapore RTS to provide a more comprehensive understanding of the congestion dynamics than can be obtained through analytical modelling alone . . .
Effect of strain on the stacking fault energy of copper: A first-principles study
Date:
Description:
26 Aug 2013
The intrinsic stacking fault energy (SFE) of copper under volumetric, longitudinal, and shear strains is investigated using density functional theory (GGA-PBE). Calculations are performed using a copper slab model aligned perpendicular to the (111) intrinsic stacking fault plane. The calculated SFE for unstrained copper is ? = 41 mJ/m2. Results show a strong dependence of ? on strain and distinct behavior for different types of strain: (a) volumetric and longitudinal in the direction perpendicular to the stacking fault, (b) longitudinal parallel to the stacking fault, and (c) shear parallel to the stacking fault . . .
Evidence for at least six Hox clusters in the Japanese lamprey (Lethenteron japonicum)
Date:
Description:
22 Aug 2013
Cyclostomes, comprising jawless vertebrates such as lampreys and hagfishes, are the sister group of living jawed vertebrates (gnathostomes) and hence an important group for understanding the origin and diversity of vertebrates. In vertebrates and other metazoans, Hox genes determine cell fate along the anteroposterior axis of embryos and are implicated in driving morphological diversity. Invertebrates contain a single Hox cluster (either intact or fragmented), whereas elephant shark, coelacanth, and tetrapods contain four Hox clusters owing to two rounds of wholegenome duplication (“1R” and “2R”) during early vertebrate evolution . . .
Large-scale molecular dynamics simulations of wear in diamond-like carbon at the nanoscale
Date:
Description:
16 Aug 2013
We perform large-scale molecular dynamics simulations on diamond-like carbon to study wear mechanism and law at the nanoscale . . .
Diastereoselectivity of isoxazolidines obtained from a,a-diphenylprolinol trimethylsilyl ether-catalyzed three-component domino reactions
Date:
Description:
04 Jun 2013
Theoretical calculations employed to investigate the diastereoselectivity of isoxazolidines and bicyclic [3,3,0]-isoxazolidines, obtained from the a,a-diphenylprolinol trimethylsilyl ether-catalyzed threecomponent domino reactions, revealed two different functions of the catalyst...
Substrate Mediated Short- and Long-Range Adsorption Patterns of CO on Ag(110)
Date:
Description:
07 Mar 2013
The adsorption of CO on Ag(110) was recently explained using substrate mediated intermolecular interactions, but the underlying mechanism remains unclear. This study investigates both short- and longrange relaxation patterns for CO adsorption on Ag(110) surfaces and suggests that the relaxation mode can be explained by the interaction of heavy electrons on metal substrates in electron momentum space . . .
A transition from localized shear banding to homogeneous superplastic flow in nanoglass
Date:
Description:
20 Nov 2012
A promising remedy to the failure of metallic glasses (MGs) by shear banding is the use of a dense network of glass-glass interfaces, i.e., a nanoglass (NG). Here we investigate the effect of grain size (d) on the failure of NG by performing molecular dynamics simulations of tensile-loading on Cu50Zr50 NG with d = 5 to 15 nm. Our results reveal a drastic change in deformation mode from a single shear band (d ∼ 15 to 10 nm), to cooperative shear failure (d ∼ 10 to 5 nm), to homogeneous superplastic flow (d ≤ 5 nm). Our results suggest that grain size can be an effective design parameter to tune the mechanical properties of MGs.
Leukocyte integrin aLb2 transmembrane association dynamics revealed by coarse-grained molecular dynamics simulations
Date:
Description:
09 May 2011
Integrins are transmembrane (TM) proteins that mediate bidirectional mechanical signaling between the extracellular matrix and the cellular cytoskeletal network. Each integrin molecule consists of non-covalently associated a- and b-subunits, with each subunit consisting of a large ectodomain, a singlepass TM helix, and a short cytoplasmic tail. Previously we found evidence for a polar interaction (hydrogen bond) in the outer membrane clasp (OMC) of the leukocyte integrin aLb2 TMs that is absent in the platelet integrin aIIbb3 OMC . . .