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Journals Journal of Physical Chemistry ...

Journal of Physical Chemistry Letters

https://read.qxmd.com/read/38527009/temperature-controlled-molecular-bonding-hysteresis-interphase-dynamics-of-a-nanoparticle-modified-polymer-network
#21
JOURNAL ARTICLE
Andreas Klingler, Bernd Wetzel, Jan-Kristian Krüger
This study demonstrates the existence of temperature-induced molecular bonding hysteresis at nanoparticle-polymer interfaces in a highly cross-linked epoxy-based polymer, modified with core-shell rubber nanoparticles. This thermally induced bond hysteresis manifests itself in a hysteresis-like change of the strength of the electrical bond polarization between epoxy molecules and surface molecules of the core-shell nanoparticles. This kind of dynamic bond behavior can be controllably switched from one bond state to the other by a sufficient temperature change...
March 25, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38526852/the-emergence-of-the-hexagonal-lattice-in-two-dimensional-wigner-fragments
#22
JOURNAL ARTICLE
Miguel Escobar Azor, Amer Alrakik, Louan de Bentzmann, Xabier Telleria-Allika, Alfredo Sánchez de Merás, Stefano Evangelisti, J Arjan Berger
At very low density, the electrons in a uniform electron gas spontaneously break symmetry and form a crystalline lattice called a Wigner crystal. But which type of crystal will the electrons form? We report a numerical study of the density profiles of fragments of Wigner crystals from first principles. To simulate Wigner fragments, we use Clifford periodic boundary conditions and a renormalized distance in the Coulomb potential. Moreover, we show that high-spin restricted open-shell Hartree-Fock theory becomes exact in the low-density limit...
March 25, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38526849/living-cell-as-a-self-synchronized-chemical-reactor
#23
REVIEW
Robert Hołyst, Grzegorz Bubak, Tomasz Kalwarczyk, Karina Kwapiszewska, Jarosław Michalski, Marta Pilz
Thermal fluctuations power all processes inside living cells. Therefore, these processes are inherently random. However, myriad multistep chemical reactions act in concerto inside a cell, finally leading to this chemical reactor's self-replication. We speculate that an underlying mechanism in nature must exist that allows all of these reactions to synchronize at multiple time and length scales, overcoming in this way the random nature of any single process in a cell. This Perspective discusses what type of research is needed to understand this undiscovered synchronization law...
March 25, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38526310/from-lewis-acid-to-lewis-base-by-la-3-to-y-3-substitution-in-%C3%AE-yb-5-o-9-local-structure-modification-induced-lewis-basicity
#24
JOURNAL ARTICLE
Yao Yang, Yurong Sun, Guangxiang Lu, Wenliang Gao, Tao Yang
Different from the common perspective of average structure, we propose that the locally elongated metal-oxygen bonds induced by La3+ -to-Y3+ substitution to a Lewis acid α-YB5 O9 generate medium-strength basic sites. Experimentally, NH3 - and CO2 -TPD experiments prove that the La3+ doping of α-Y1- x La x B5 O9 (0 ≤ x ≤ 0.24) results in the emergence of new medium-strength basic sites and the increasing La3+ concentration modifies the number, not the strength, of the acidic and basic sites...
March 25, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38526219/ultrafast-electron-and-hole-transfer-and-efficient-charge-separation-in-a-sb-2-se-3-cds-thin-film-p-n-heterojunction
#25
JOURNAL ARTICLE
Arshdeep Kaur, Tanmay Goswami, Kaliyamoorthy Justice Babu, Hirendra N Ghosh
Harvesting solar energy for different applications requires the continuous development of new semiconducting materials to exploit a broad part of the solar spectrum. In this direction, antimony selenide (Sb2 Se3 ) has attracted a tremendous amount of attention over the past few years as a light-harvesting material for photovoltaic device applications owing to its phase stability, high absorption coefficient, earth abundance, and low toxicity. Here, we have fabricated a high-quality heterojunction of a p-type Sb2 Se3 film and an n-type CdS film using the thermal evaporation technique...
March 25, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38526184/piezo-photovoltaic-effect-in-monolayer-2h-mos-2
#26
JOURNAL ARTICLE
Wei Wang, Yu Xiao, Teng Li, Xiangchao Lu, Na Xu, Yang Cao
Noncentrosymmetric bulk materials effectively convert light energy into electricity by making use of the bulk photovoltaic effect (BPVE). However, whether such an effect persists when reducing the thickness of materials down to atomic-scale remains to be revealed. Here, we show the piezo-photovoltaic effect in atomically thin two-dimensional materials, where the strain-induced polarization can generate photovoltaic outputs in the noncentrosymmetric mono- and few-layer 2H-MoS2 crystals. The photocurrent is enhanced by orders of magnitude when the MoS2 crystals experience an in-plane strain of about 0...
March 25, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38526058/understanding-the-fast-triggering-unfolding-dynamics-of-fk-11-upon-photoexcitation-of-azobenzene
#27
JOURNAL ARTICLE
Tiantian Xu, Yongfang Li, Xin Gao, Lu Zhang
Photoswitchable molecules can control the activity and functions of biomolecules by triggering conformational changes. However, it is still challenging to fully understand such fast-triggering conformational evolution from nonequilibrium to equilibrium distribution at the molecular level. Herein, we successfully simulated the unfolding of the FK-11 peptide upon the photoinduced trans-to-cis isomerization of azobenzene based on the Markov state model. We found that the ensemble of FK-11 contains five conformational states, constituting two unfolding pathways...
March 25, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38522085/simultaneous-intra-and-intermolecular-singlet-fission-in-bipentacene-macrocycle-aggregates
#28
JOURNAL ARTICLE
Zhangxia Wang, Xiaoyu Xie, Haibo Ma
Singlet fission (SF) is a process where a singlet state splits into two triplet states, which is essential for enhancing optoelectronic devices. Macrocyclic structures allow for precise control of chromophore orientation and facilitate singlet fission in solutions. However, the behavior of these structures in thin films, crucial for solid-state device optimization, remains underexplored. This study examines the aggregation and singlet fission processes of bipentacene macrocycles (BPc) in thin films using molecular dynamics simulations and electronic structure calculations...
March 24, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38517759/variational-quantum-simulation-of-lindblad-dynamics-via-quantum-state-diffusion
#29
JOURNAL ARTICLE
Jianming Luo, Kaihan Lin, Xing Gao
Quantum simulation of dynamics in open quantum systems is crucial but poses a significant challenge due to the non-Hermitian nature leading to nonunitary evolution and the limited quantum resources on current quantum computers. Here we introduce a variational hybrid quantum-classical algorithm designed for simulating the time evolution governed by the Lindblad master equation. Our approach involves on a stochastic unveiling of the density matrix, transforming the Lindblad equation into a wave function-based quantum state diffusion (QSD) method with the aim of reducing qubit requirements...
March 22, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38517369/electron-storage-in-monolayer-tungstate-nanosheets-produced-via-a-scalable-exfoliation-method
#30
JOURNAL ARTICLE
Fuminao Kishimoto, Kazuhiro Takanabe
Inorganic nanosheet materials with atomic thinness have been widely studied as (photo)catalytic materials due to their unique electronic states and surface structures. One scalable and reproducible method of producing monolayer nanosheets is a top-down approach based on the exfoliation of layered parent compounds using an alkylammonium solution as a surfactant. However, H2 W2 O7 layered tungstates dissolve in basic aqueous solutions, making them unsuitable for the exfoliation process. This work proposes a scalable method to obtain monolayer WO3 nanosheets with a very high external field responsiveness...
March 22, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38517341/tracing-allostery-in-the-spliceosome-ski2-like-rna-helicase-brr2
#31
JOURNAL ARTICLE
Francesco Guidarelli Mattioli, Andrea Saltalamacchia, Alessandra Magistrato
RNA ATPases/helicases remodel substrate RNA-protein complexes in distinct ways. The different RNA ATPases/helicases, taking part in the spliceosome complex, reshape the RNA/RNA-protein contacts to enable premature-mRNA splicing. Among them, the bad response to refrigeration 2 (Brr2) helicase promotes U4/U6 small nuclear (sn)RNA unwinding via ATP-driven translocation of the U4 snRNA strand, thus playing a pivotal role during the activation, catalytic, and disassembly phases of splicing. The plastic Brr2 architecture consists of an enzymatically active N-terminal cassette (N-cassette) and a structurally similar but inactive C-terminal cassette (C-cassette)...
March 22, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38517335/unraveling-ph-dependent-changes-in-adsorption-structure-of-uranyl-on-alumina-012
#32
JOURNAL ARTICLE
Julia Neumann, Amanda J Carr, Jessica Lessing, L Soderholm, Jeffrey G Catalano, Paul Fenter, Sang Soo Lee
Mitigating uranium transport in groundwater is imperative for ensuring access to clean water across the globe. Here, in situ resonant anomalous X-ray reflectivity is used to investigate the adsorption of uranyl on alumina (012) in acidic aqueous solutions, representing typical UVI concentrations of contaminated water near mining sites. The analyses reveal that UVI adsorbs at two distinct heights of 2.4-3.2 and 5-5.3 Å from the surface terminal oxygens. The former is interpreted as the mixture of inner-sphere and outer-sphere complexes that adsorb closest to the surface...
March 22, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38513132/atomic-level-tailoring-of-the-electronic-metal-support-interaction-between-pt-co-3-o-4-interfaces-for-high-hydrogen-evolution-performance
#33
JOURNAL ARTICLE
Ding Yuan, Zunpeng Hu, Zihao Chen, Jinzheng Liu, Junwei Sun, Yanyan Song, Senjie Dong, Lixue Zhang
Atomic-level modulation of the metal-oxide interface is considered an effective approach to optimize the electronic structure and catalytic activity of metal catalysts but remains highly challenging. Here, we employ the atomic layer deposition (ALD) technique together with a heteroatom doping strategy to effectively tailor the electronic metal-support interaction (EMSI) at the metal-oxide interface on the atomic level, thereby achieving high hydrogen evolution performance and Pt utilization. Theoretical calculations reveal that the doping of N atoms in Co3 O4 significantly adjusts the EMSI between Pt-Co3 O4 interfaces and, consequently, alters the d-band center of Pt and optimizes the adsorption/desorption of reaction intermediates...
March 21, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38513124/high-throughput-interactome-determination-via-sulfur-anomalous-scattering
#34
JOURNAL ARTICLE
Mattia Miotto, Edoardo Milanetti, Riccardo Mincigrucci, Claudio Masciovecchio, Giancarlo Ruocco
We propose a novel approach for detecting the binding between proteins making use of the anomalous diffraction of natively present heavy elements, e.g., sulfurs, inside molecular three-dimensional structures. In particular, we analytically and numerically show that the diffraction patterns produced by the anomalous scattering of the sulfur atoms in a given direction depend additively on the relative distances between all couples of sulfur atoms. Thus, the differences in the patterns produced by bound proteins with respect to their nonbonded states can be exploited to rapidly assess protein complex formation...
March 21, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38512338/transition-metal-carbides-as-supports-for-catalytic-metal-particles-recent-progress-and-opportunities
#35
REVIEW
Hector Prats, Michail Stamatakis
Transition metal carbides (TMCs) constitute excellent alternatives to traditional oxide-based supports for small metal particles, leading to strong metal-support interactions, which drastically modify the catalytic properties of the supported metal atoms. Moreover, they possess extremely high melting points and good resistance to carbon deposition and sulfur poisoning, and the catalytic activities of some TMCs per se have been shown to be similar to those of Pt-group metals for a considerable number of reactions...
March 21, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38512334/two-dimensional-molybdenum-boride-mbene-mo-4-3-b-2-t-x-with-broadband-and-termination-dependent-ultrafast-nonlinear-optical-response
#36
JOURNAL ARTICLE
Yiduo Wang, Gang Wang, Yingwei Wang, Li Zhou, Jianlong Kang, Wanxin Zheng, Si Xiao, Guichuan Xing, Jun He
Two-dimensional molybdenum borides (MBenes) comprise a new class of 2D transition metal borides that exhibit potential photonics applications. Recently, the synthesis of individual single-layer Mo4/3 B2 T x (T = O, F, OH) MBene sheets has been realized, which attracted considerable attention in optoelectronics. However, there is still a lack of understanding and regulation of the photophysical processes of Mo4/3 B2 T x MBene. Here, we demonstrate that Mo4/3 B2 T x MBene exhibits a surface termination-dependent electronic structure, carrier dynamics, and nonlinear optical response over a wide wavelength range (500-1550 nm)...
March 21, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38512331/light-quality-adapted-carotenoid-photoprotection-in-the-photosystem-of-roseiflexus-castenholzii
#37
JOURNAL ARTICLE
Jin-Fang Hao, Chen-Hui Qi, Bu-Yang Yu, Hao-Yi Wang, Rong-Yao Gao, Nami Yamano, Fei Ma, Peng Wang, Yue-Yong Xin, Chun-Feng Zhang, Long-Jiang Yu, Jian-Ping Zhang
The photosystem of filamentous anoxygenic phototroph Roseiflexus ( Rfl .) castenholzii comprises a light-harvesting (LH) complex encircling a reaction center (RC), which intensely absorbs blue-green light by carotenoid (Car) and near-infrared light by bacteriochlorophyll (BChl). To explore the influence of light quality (color) on the photosynthetic activity, we compared the pigment compositions and triplet excitation dynamics of the LH-RCs from Rfl . castenholzii was adapted to blue-green light ( bg -LH-RC) and to near-infrared light ( nir -LH-RC)...
March 21, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38511538/ligand-engineering-for-mitigating-exciton-phonon-coupling-in-mixed-halide-perovskite-nanocrystals
#38
JOURNAL ARTICLE
Qi Pan, Yiqi Hu, Yinghua Qiu, Sijin Liu, Yunjun Wang, Jinxing Chen, Qiao Zhang, Muhan Cao
The vulnerability of mixed halide perovskite nanocrystals (NCs) remains challenging because of the weak interaction between commonly employed ligands, oleic acid/oleylamine (OAm/OA) and halide anions, coupled with substantial surface phonon energy. Here, we introduce 3-aminopropyltriethoxysilane (APTES) as a capping ligand to modify CsPbBrI2 NCs to enhance the interactions between them. The optical properties have been significantly enhanced, and halide segregation has been suppressed, both of which can be attributed to the reduced phonon energy and exciton-phonon coupling strength...
March 21, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38507592/spin-dependent-stereochemistry-a-nonadiabatic-quantum-dynamics-case-study-of-s-h-2-%C3%A2-sh-h-reaction
#39
JOURNAL ARTICLE
Xuezhi Bian, Joseph E Subotnik
We study the spin-dependent stereodynamics of the S + H2 → SH + H reaction by using full-dimensional quantum dynamics calculations with zero total nuclear angular momentum along the triplet 3 A ″ states and singlet 1 A ' states. We find that the interplay between the electronic spin direction and the molecular geometry has a measurable influence on the singlet-triplet intersystem crossing reaction probabilities. Our results show that for some incident scattering angles in the body-fixed frame, the relative difference in intersystem crossing reaction probabilities (as determined between spin up and spin down initial states) can be as large as 15%...
March 20, 2024: Journal of Physical Chemistry Letters
https://read.qxmd.com/read/38506831/electrocatalytic-mechanism-and-sabatier-principle-in-c-2-n-supported-atomically-dispersed-catalysts-for-the-sulfur-reduction-reaction-in-lithium-sulfur-batteries
#40
JOURNAL ARTICLE
Xingjia Chen, Haifeng Lv, Xiaojun Wu
The sluggish kinetics of the sulfur reduction reaction (SRR) impedes the practical application of lithium-sulfur batteries (LSBs). Electrocatalysts are necessary to expedite the conversion of polysulfides. Here, we systematically investigate the chemical mechanisms and size dependence of catalytic activities toward the SRR from Li2 S4 to Li2 S on single-, double-, and triple-atom catalysts supported on C2 N (M n @C2 N, where M is a 3d transitional metal and n = 1-3) as model systems by using first-principles calculations and a comprehensive electrocatalytic model...
March 20, 2024: Journal of Physical Chemistry Letters
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