JOURNAL OF PHYSICAL CHEMISTRY LETTERS

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Jingling Hong, Ziye Qi, Yao Wang, Denis S. Tikhonov et al.

Abstract We present the measurement of tunneling splitting for double proton transfer in a propiolic acid-formic acid dimer embedded within sandwich-like molecular clusters with fluorobenzene and helium, utilizing rotational spectroscopy. We systematically compare our new experimental results with previously measured experimental tunneling splittings for similar carboxylic acid…

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Juan Bisquert

This Editorial is both an argument and a demonstration. The first text (5.00–5.45 p.m.) records the spontaneous emergence of an idea in the author’s own words, without linguistic correction. The second text (7:30–7:40 p.m.) was developed shortly afterward through dialogue with ChatGPT. The complete exchange is reported in the Supporting Information. Presenting both texts allows…

Jinpeng Yang, Tingyu Jiao, Wei Li, Bo Xu et al.

Abstract Alkali-metal incorporation is widely employed to improve the performance and stability of organic halide perovskites, yet the underlying doping mechanisms and diffusion pathways remain poorly understood. Here, we use ultraviolet photoemission spectroscopy to probe the evolution of the electronic structure of CH3NH3PbX3 (X = I, Br, and Cl) single crystals upon potassium…

Subhajit Dey, Shrabanti Mondal, Uttam Chowdhury, Anik Ratan Das et al.

To forecast more active photovoltaic materials, the recent effort has concentrated on the charge transfer dynamics in host-guest systems. Charge carrier dynamics of buckybowl-substituted phenanthrenes in azabuckybowl@C₆₀ hybrids have been investigated employing nonadiabatic molecular dynamics within the density-based tight-binding framework. Our investigation shows 3,6-azabu…

Saad Aldin Mohamed, Jianwen Jiang

Covalent-organic frameworks (COFs) have emerged as versatile nanoporous materials in a wide variety of domains. However, their practical applications are hindered by activation, as solvent evacuation may cause structural collapse. In this study, we investigate whether an imine-based COF can sustain structural integrity during activation by six different solvents (dimethyl sulfo…

Vincenzo Barone, Luigi Crisci, Federico Lazzari, Marco Mendolicchio et al.

Agreement between experiment and calculation is indispensable for structural interpretation, but agreement alone does not identify the structure sampled by a measurement. When spectroscopic accuracy is sought, the measured observable may be a vibrational average around a minimum, a tunneling average, or an above-barrier average rather than the property of a single equilibrium g…

Chen Su, Jie Lu, Yucheng Fu, Yuping Huang et al.

Abstract Phase diagrams encode the thermodynamic equilibria that govern alloy processing, but finite-temperature construction remains slow because candidate phases must be identified and their Gibbs free energies evaluated accurately. We report a machine-learning workflow that couples the crystal generator MatterGen with a fine-tuned MatterSim interatomic potential to expand th…

Yongjia Li, Haoran Lu, Run Long, Wei-Hai Fang

Curvature provides a unique route to stabilize noncollinear spin textures and regulate excited-state dynamics in low-dimensional magnets. Here, using noncollinear time-dependent density functional theory combined with nonadiabatic molecular dynamics, we investigate magnetic-configuration-dependent charge and spin dynamics in a CrI3 nanotube by comparing collinear ferromagnetic …

Deepak Pradeep, Barbara Zamora Yusti, Rutger T. Zijlstra, Mate Szalay et al.

CO2 activation is the primary step for CO2 reduction to C2 products. To understand the reactivity of bimetallic catalysts toward CO2 and, in particular, the role of dopant elements, we experimentally studied CO2 adsorption on pure and vanadium-doped cationic cobalt clusters. Doped and pristine clusters are reacted with CO2 in a flow tube-like reaction channel, and resulting clu…

Nitesh Kumar, Jianwei Lai, Casey S. Mezerkor, Jiaqi Wang et al.

A molecular-level understanding of electrolyte solvation structure and ion-ion correlations is critical to developing next-generation battery chemistries. Atomistic simulation capabilities with sufficient accuracy, speed, and transferability to deliver reliable structural insights while avoiding arduous system-specific reparameterization are thus highly desirable. Machine learn…

Yuxi Wang, Wenzhi Li, Lingwen Meng, Yan Su et al.

Photoinduced electron transfer (PeT) represents a fundamental mechanism in the design of fluorescent probes and molecular switches, typically modulated by tuning the electronic donating or withdrawing capacity of substituents. This widely adopted strategy implicitly assumes that substituent electronic effects directly translate into effective electronic coupling. Through densit…

Yuntao Du, Mehdi Neek-Amal, Bofeng Bai, Chengzhen Sun

At molecular-scale confinement, water organizes into discrete layers whose collective rearrangements control its phase behavior. Building on the well-established oscillations of pressure, diffusivity, and other thermodynamic quantities with channel height h, we show that these oscillations originate from two distinct microscopic transition pathways in the hydrogen-bond (HB) net…

Xiao Han, He Wang, Pengju Ren, Yanhua Yue et al.

The behavior and fate of carbon during oxidation of iron-based materials remain poorly understood at the atomic scale, largely because these processes are difficult to probe experimentally under reactive conditions. Yet this knowledge gap is scientifically and technologically important, as carbon redistribution during oxidation can strongly influence catalyst stability, surface…

Hanbing Liu, Chao Wang, Min Wu, Zhangquan Peng

The redox kinetics of the V4+/V5+ couple govern the power density and stability of all-vanadium redox flow batteries (VRFBs). Using electrolyte additives is the most common strategy to accelerate the kinetics, but their underlying mechanisms remain unclear. Herein, the electrochemical behaviors of the V4+/V5+ couple in sulfuric acid (H2SO4) with phosphoric acid (H3PO4) and perc…

Lingmin Xu, Zhen Gao, Fengxian Ma, Aijun Du et al.

In conventional two-dimensional (2D) transition-metal dichalcogenides (TMDCs), intrinsic mirror symmetry forbids out-of-plane dipoles and suppresses symmetry-enabled properties. Janus TMDCs provide a direct route to mirror-symmetry breaking; however, their chemically inequivalent surfaces often introduce local strain imbalance and structural distortions. Designing symmetry-brok…

Tong Xu, Weicong Sun, Zuyun Chen, Huipu Wang et al.

As transistor dimensions are scaled down to the sub-10 nm regime, two-dimensional (2D) layered materials have attracted extensive attention for suppressing short-channel effects. Nevertheless, the development of p-type 2D transistors lags far behind that of n-type devices, hindering 2D CMOS technology advancement. Herein, the electronic properties of 2D WO2 and the quantum tran…

Ivan Soldo, Paul Schweer, Ameer Carvan, Daniel P. Miller et al.

Pure methanol desorbs from pristine Ag(111) surfaces under ultrahigh vacuum conditions at 160 K, limiting its availability in catalysis on this surface. To combat this, we devise how to adsorb methanol at room temperature without additives. The methanol adsorption near ambient pressures yields monosized trimers. We use low-temperature scanning tunneling microscopy and single-mo…

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