Physical Chemistry Chemical Physics
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A series of dyes with the D-π-A architecture has been designed and studied for dye sensitized solar cells (DSSCs). We have used phenothiazine (PTZ) and coumarin (COU) derivatives as the donor unit and benzopyrrole (BTZ) and 2-methyl-2H-isoindole-1,3-(3aH,7aH)-diene (IND) as the acceptor unit along with the azomethine group and thiophene ring as the π-spacer unit. Three electron donating groups viz. -CH3, -NH2, and -OH and four electron withdrawing groups viz. -CF3, -COCl, -F and -NO2 have been a...
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#1Mingsong Shi (Sichuan University)H-Index: 1
#2Min Zhao (Sichuan University)H-Index: 4
Last. Dingguo Xu (Sichuan University)H-Index: 23
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Salt inducible kinase 2 (SIK2) is a calcium/calmodulin-dependent protein kinase-like kinase that is implicated in a variety of biological phenomena, including cellular metabolism, growth, and apoptosis. SIK2 is the key target for various cancers, including ovarian, breast, prostate, and lung cancers. Although potent inhibitors of SIK2 are being developed, their binding stability and functional role are not presently known. In this work, we studied the detailed interactions between SIK2 and four ...
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#1Peng GaoH-Index: 4
#2Jie ZhangH-Index: 6
Last. Shuaifei ZhaoH-Index: 28
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In this study, a general quantitative structure-property relationship (QSPR) protocol, fragment based graph convolutional neural network (F-GCN), was developed for the prediction of atomic/inter-atomic properties. We applied this novel artificial intelligence (AI) tool in predictions of NMR chemical shifts and bond dissociation energies (BDEs). The obtained results were comparable to experimental measurements, while the computational cost was substantially reduced, with respect to pure density f...
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#1Anderson Soares da Costa Azevêdo (Federal University of Piauí)H-Index: 2
#2Aldilene Saraiva-Souza (UFMA: Federal University of Maranhão)H-Index: 1
Last. Eduardo Costa Girão (Federal University of Piauí)H-Index: 13
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Theoretical analysis based on density functional theory describes the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-rich graphene nanoribbon structures with chevron-like (or wiggle-edged) configurations. The study focuses on systems with structural units composed of hexagonal graphitic units featuring one and two nitrogen atoms substituted in the graphitic structure, in positions contrasting with the more commonly considered pyridinic configurations. Thi...
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#1Macarena Rojas-Poblete (Autonomous University of Chile)
#2P.L. Rodríguez-Kessler (Autonomous University of Chile)H-Index: 7
Last. Alvaro Muñoz-Castro (Autonomous University of Chile)H-Index: 23
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Host-guest chemistry is a relevant issue in materials science, which encourages further development of versatile host structures. Here the particular features of coinage-metal pillarplexes are evaluated towards formation of host-guest aggregates by the inclusion of 1,8-diaminooctane, as characterized for [M8(LMe)2]4+ (M = Ag, and, Au). The obtained results denotes the main contribution from van der Waals type interaction (50%), followed by a contribution from orbital polarization and electrostat...
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#1Michael T. Rauter (NTNU: Norwegian University of Science and Technology)H-Index: 1
#2Sondre K. Schnell (NTNU: Norwegian University of Science and Technology)H-Index: 16
Last. Signe Kjelstrup (NTNU: Norwegian University of Science and Technology)H-Index: 49
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We have investigated the transport of fluid through a vapor-gap membrane. The transport due to a membrane temperature difference was investigated under isobaric as well as non-isobaric conditions. Such a concept is relevant for water cleaning and power production purposes. A coarse-grained water model was used for modelling transport through pores of different diameters and lengths. The wall-fluid interactions were set so as to mimic hydrophobic interactions between water and membrane. The mass ...
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#1Zhao LiH-Index: 4
#2Liu Cui (NCEPU: North China Electric Power University)H-Index: 4
Last. Xiaoze DuH-Index: 40
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Enhancement of the specific heat capacity of a molten salt-based nanofluid is investigated via molecular dynamics (MD) simulations. The results show that the addition of nanoparticles indeed enhances the specific heat capacity of the base fluid. Combining the analysis of potential energy and system configurations, the main reasons responsible for the enhancement of the specific heat capacity of the nanofluid are revealed. Different from previous reports on nanofluids, there is no correlation bet...
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#1Inseong Cho (UOW: University of Wollongong)H-Index: 7
#2Pawel Wagner (UOW: University of Wollongong)H-Index: 28
Last. Attila J. Mozer (UOW: University of Wollongong)H-Index: 36
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Dye regeneration lifetimes of a combination of dyes and redox mediators were determined by two transient absorption (TA) spectrometers with 0.5 ns (sub-ns) and 6 ns (ns) time resolutions to elucidate the impact of insufficient time resolution on the measurements of dye regeneration kinetics in dye-sensitised semiconductor electrodes. Due to the disordered nature of the dye-sensitised electrodes, the dye regeneration lifetime is often characterised by half-decay time (τ1/2) of the initial signal ...
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#1Emanuele Marsili (Durham University)H-Index: 2
#2Antonio Prlj (Durham University)H-Index: 11
Last. Basile F. E. Curchod (Durham University)H-Index: 27
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Several electronic-structure methods are available to study the photochemistry and photophysics of organic molecules. Among them, ADC(2) stands as a sweet spot between computational efficiency and accuracy. As a result, ADC(2) has recently seen its number of applications booming, in particular to unravel the deactivation pathways and photodynamics of organic molecules. Despite this growing success, we demonstrate here that care has to be taken when studying the nonradiative pathways of carbonyl-...
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#1Bing-Qian Shan (ECNU: East China Normal University)H-Index: 7
#2Jia-Feng Zhou (ECNU: East China Normal University)H-Index: 1
Last. Kun Zhang (École normale supérieure de Lyon)H-Index: 1
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Concerted electron and proton transfer is a key step for the reversible conversion of molecular hydrogen in both heterogeneous nanocatalysis and metalloenzyme catalysis. However, its activation mechanism involving electron and proton transfer kinetics remains elusive. With the most widely used catalytic hydride reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) as a model reaction, we evaluate the catalytic activity of noble metal nanoparticles (NPs) trapped in porous silica in aqueous Na...
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