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The Effect of Electrolyte Properties on Ionic Transport through Solid-State Nanopores: Experiment and Simulation Langmuir (IF 3.7) Pub Date : 2024-09-24 Alexander Kiy, Shankar Dutt, Kasimir P. Gregory, Christian Notthoff, Maria Eugenia Toimil-Molares, Patrick Kluth
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Impact of Temperature on the Self-Assembly of Fibrinogen in Thrombin-Free Solutions J. Phys. Chem. Lett. (IF 4.8) Pub Date : 2024-09-24 Leon Koch, Sanjib Saha, Klaus Huber
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Dual-Mode Reconfigurable Split-Gate Logic Transistor through Van der Waals Integration J. Phys. Chem. Lett. (IF 4.8) Pub Date : 2024-09-24 Xue Chen, Haozhe Xue, Yu Wen, Kai You, Bei Jiang, Guanglong Ding, Kui Zhou, Zherui Zhao, Yan Yan, Meng Zhang, Vellaisamy A. L. Roy, Su-Ting Han, Feng Li, Chi-Ching Kuo, Ye Zhou
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Calculations of Dissociation Dynamics of CH3OH on a Global Potential Energy Surface Reveal the Mechanism for the Formation of HCOH; Roaming Plays a Role J. Phys. Chem. Lett. (IF 4.8) Pub Date : 2024-09-24 Paul L. Houston, Chen Qu, Bina Fu, Joel M. Bowman
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Unveiling Cu Nanoparticles Formed During Li Deposition in Anode-Free Batteries J. Phys. Chem. Lett. (IF 4.8) Pub Date : 2024-09-23 Wenbo Zhai, Minghui Fu, Xiaoyan Wu, Hung-Ta Wang, Wei Liu, Yi Yu
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Pressure Strategy To Improve H Atomic Utilization via Optimized Decomposition Pathway in Solid Hydrazine Borane J. Phys. Chem. Lett. (IF 4.8) Pub Date : 2024-09-23 Libo Sheng, Guangyu Qi, Kaixiang Jin, Ankang Chen, Xiaoli Huang, Guangtao Liu, Mi Zhou, Hongbo Wang, Yan Li, Kai Wang, Yongming Sui, Bo Zou
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Influence of Polymer on Shock-Induced Pore Collapse: Hotspot Criticality through Reactive Molecular Dynamics J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Jalen Macatangay, Chunyu Li, Alejandro Strachan
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Comparative Analysis of Conventional Machine Learning and Graph Neural Network Models for Perovskite Property Prediction J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Jirui Jin, Somayeh Faraji, Bin Liu, Mingjie Liu
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Custom Hybrid Activation Function over Delocalization Error for Gap State Predictions of A2CeZrO6 (A = Ba2+, Sr2+, Ca2+, Mg2+) Proton Conductors: A First-Principles and Machine Learning Approach J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 D. Vignesh, Ela Rout
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From Graphene Oxide to Graphene: Changes in Interfacial Water Structure and Reactivity Using Deep Neural Network Force Fields J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Golam Azom, Anne Milet, Rolf David, Revati Kumar
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Nonlinear Response of Nanostructured Graphene to Circularly Polarized Light J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 François Aguillon, Andrei G. Borisov
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Surface-Enhanced Raman Spectroscopy at the Interface between Drug Discovery and Personalized Medicine J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Lamyaa M. Almehmadi, Igor K. Lednev
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Investigation of Carrier Dynamics in CdSe/ZnS Core–Shell Quantum Dots via Scanning Fluorescence Correlation Spectroscopy J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Asit Baran Mahato, Debopam Acharjee, Mrinal Kanti Panda, Dipak Samanta, Subhadip Ghosh
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Energetics of Cu Adsorption on and Adhesion to Rutile-TiO2(100) Studied by Cu Vapor Adsorption Calorimetry J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Nida Janulaitis, Kun Zhao, Charles T. Campbell
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Exploration of the Influences of Electrode Materials and Solutions on the Performances of a Reverse Electrodialysis Cell with a Deduced Equation J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Weibin Cai, Feng Wang, Gary Q. Yang, Jianbing Qian
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Isobutane Activation and Transformation on In-Modified ZSM-5 Zeolites: Insights from Solid-State NMR, FTIR Spectroscopy, and DFT Calculations J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Zoya N. Lashchinskaya, Anton A. Gabrienko, Sergei S. Arzumanov, Alexander V. Toktarev, Igor P. Prosvirin, Alexander G. Stepanov
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Correction to “Modeling the Gouy–Chapman Diffuse Capacitance with Attractive Ion–Surface Interaction” J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Katharina Doblhoff-Dier, Marc T. M. Koper
In our original publication, all values referring to the interaction strength between metal and ion that are stated in the flow text in units of meV are incorrect. They are accidentally stated as 1 order of magnitude too low. Correct values are given in the Figure legends. None of the conclusions are affected by this error as the correct numbers were considered in the analysis and the error occurs
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Direct Printing of Disperse Dye Inks to Polyester Fabrics without Chemical Pretreatment Langmuir (IF 3.7) Pub Date : 2024-09-24 Chunxiao Jiang, Yan Yu, Jinbo Zhu, Lun Nie, Yiming Xu, Xiangxiang Liu, Ruoxin Li, Guangtao Chang
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Effect of Hofmeister Anions Series on the Langmuir Film of Tetronic 90R4 and Tetronic 701 Block Copolymers Langmuir (IF 3.7) Pub Date : 2024-09-24 Dipali Roy, Bappaditya Naskar, Tanushree Bala
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Regulating Monodispersity by Controlling Droplet Spacing Langmuir (IF 3.7) Pub Date : 2024-09-24 Dheeraj Sapkota, Laura L. A. Adams
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Carboxymethyl Cellulose Gel Electrolyte Based on Hydrolyzed Keratin Modified for Dendrite-Free Zinc-Ion Batteries Langmuir (IF 3.7) Pub Date : 2024-09-24 Tianyun Zhang, Yanci Wang, Yu Li, Yuan Li, Xiangye Li, Peiyao Dou, Fen Ran
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Entrapment of Amphipathic Drugs in Core–Shell Polymeric Nanoparticles under Batch Conditions─The Role of Control and Solubility Parameters Langmuir (IF 3.7) Pub Date : 2024-09-24 Łukasz Lamch, Rafał Szukiewicz
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Thin Liquid Film View and Shear Stress During the Sliding of Air Bubbles on Tilted Plates Langmuir (IF 3.7) Pub Date : 2024-09-24 Fatemeh Hamidzadeh, Alireza Hooshanginejad, Kaiwu Huang, Tri Hoa Phan, Sunghwan Jung, Lei Pan
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Molecular Structures of Poly(methyl methacrylate) at Different Buried Interfaces Revealed by Sum Frequency Generation Vibrational Spectroscopy Langmuir (IF 3.7) Pub Date : 2024-09-24 Xintong Hu, Bolin Li, Zhaohui Xu, Yong-Hao Ma, Xiaofeng Han, Linhua Hu, Chu Wang, Ningfang Wang, Jinsheng Xu, Zhigao Sheng, Xiaolin Lu
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Organic Ionic Plastic Crystal/PVDF Composites Prepared by Solution Casting J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Yanyu Wang, Dominic Rochefort
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The Triple Component Interface of Ni–Co–Ce: Growth, Chemical State, and Stability of NiCo Bimetallic Particles on Reducible CeO2(111) Thin Films J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-24 Nishan Paudyal, Tasnim Ara, Linze Du Hill, Sanjaya D. Senanayake, Jing Zhou
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Direct Imaging of Charge/Dopant Distribution in PANI/PSS Thin Films Using Advanced Frequency Modulation Electrostatic Force Microscopy Langmuir (IF 3.7) Pub Date : 2024-09-24 Priyanka Ranka, Virendra Sethi, Aliasgar Q. Contractor
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Space-Charge-Limited Current Measurements: A Problematic Technique for Metal Halide Perovskites J. Phys. Chem. Lett. (IF 4.8) Pub Date : 2024-09-24 Vincent M. Le Corre
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Quantification of Anisotropy in Exchange and Dispersion Interactions: A Simple Model for Physics-Based Force Fields J. Phys. Chem. Lett. (IF 4.8) Pub Date : 2024-09-24 Kristian Kříž, David van der Spoel
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Investigation on the Adhesion Force between Tetrabutylammonium Bromide Hydrate Particles Using Atomic Force Microscopy Langmuir (IF 3.7) Pub Date : 2024-09-24 Fan Xiao, Wei Wang, Longxin Chen, Kai Li, Yuntong Ge, Jionghao Li
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Construction of a Three-Phase MnS2/Co4S3/Ni3S2 Heterostructure for Boosting Oxygen Evolution Langmuir (IF 3.7) Pub Date : 2024-09-24 Haoran Gao, Zhikun Xu, Shuangyan Lin, Yujing Sun, Lin Li
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Influence of graphene on the electronic and magnetic properties of an iron(III) porphyrin chloride complex Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Young-Joon Song, Charlotte Gallenkamp, Genís Lleopart, Vera Krewald, Roser Valenti
Although iron-based single atom catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent question is the influence of the environment on the electronic structure, and how to describe this properly with computational methods. Here, we study an iron porphyrin
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Reaction modelling of hydrogen evolution on nickel phosphide catalysts: Density functional investigation Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Syam Sadan, Engeborg-Helene Svenum, Sander Øglænd Hanslin, Jaakko Akola
Nickel phosphides (NixPy), particularly Ni2P, are promising catalysts for the acidic hydrogen evolution reaction (HER). Using density functional theory (DFT), we model HER at the potential of zero charge (PZC), incorporating solvation effects via an explicit water cluster and implicit surrounding solvent. Comparing the Volmer, Tafel, and Heyrovsky steps under saturated hydrogen coverage on Ni2P(0001)
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Adsorption of rare bases on transition metal doped γ-graphyne nanosheets: a DFT study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Xia Zeng, Ruiying Zhang, Ruirui Li, Ruimei Li, Hong Cui, Caibin Zhao, Shengrui Zhang, Lingxia Jin
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Comparative assessment of the performance of density functionals and dispersion correction on different properties of dicationic ionic liquids – An ab initio molecular dynamics (AIMD) study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Zahra Ostadsharif Memar, Majid Moosavi
In this study, we investigated the effect of DFT density functionals and dispersion correction on an imidazolium-based dicationic ionic liquid (DIL) using ab initio molecular dynamics simulations. To achieve this purpose, electronic structures, as well as the structural and dynamical properties of [C3(mim)2][NTF2]2 DIL, were obtained using BLYP and PBE functionals, both with and without D3-correction
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Targeted synthesis of gold nanorods and characterization of their tailored surface properties using optical and X-ray spectroscopy Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 David Gabriel Schauer, Jona Bredehoeft, Umar Yunusa, Ajith Pattammattel, Hans Jakob Worner, Emily A. Sprague-Klein
In recent years, nano-optics have had transformative impact on harnessing of energy, directing chemical reactions, and enabling novel molecular dynamics for thermodynamically intensive applications. Plasmonic nanoparticles have emerged as a tool for confining light on nanometer length scales where regions of intense electromagnetic fields can be precisely tuned for controlled surface chemistry. We
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Intermediate bands and p orbital tuning the band structure of BiFeO3 for photovoltaic application Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Xi Wang, Sa Zhang, Liang Qiao, Li Ma, Haiyan Xiao
BiFeO3 as a lead-free inorganic ferroelectric material, which holds promise for photovoltaic applications. However, its larger band gap poses a challenge for efficient sunlight absorption, limiting its efficiency in such applications. In this work, nitrogen, which has a lower electronegativity compared to oxygen, is selected to tune the band gap of BiFeO3. It is discovered that the band gap of BiFeO3-xNx
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Simulation of a Diels–Alder reaction on a quantum computer Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Ieva Liepuoniute, Mario Motta, Thaddeus Pellegrini, Julia E. Rice, Tanvi P. Gujarati, Sofia Gil, Gavin O. Jones
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Direct liquid injection pulsed-pressure CVD of large area MoS2 on Si/SiO2 Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Vincent Astié, Felipe Wasem-Klein, Houssin Makhlouf, Matthieu Paillet, Jean-Roch Huntzinger, Jean-Louis Sauvajol, Ahmed-Azmi Zahab, Sandrine Juillaguet, Sylvie Contreras, Damien Voiry, Périne Landois, Jean-Manuel Decams
Large-scale, high-quality growth of transition metal dichalcogenides (TMD) of controlled thicknesses is paramount for many applications in opto- and microelectronics. This paper describes the direct growth of well-controlled large area molybdenum disulfide (MoS2) on Si/SiO2 substrates by direct liquid injection pulsed-pressure chemical vapor deposition (DLI-PP-CVD) using low-toxicity precursors. It
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Perspectives on solution-based small angle X-ray scattering for protein and biological macromolecule structural biology Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Ahmed S. A. Mohammed, Dmytro Soloviov, Cy M Jeffries
Small-angle X-rays scattering (SAXS) is used to extract structural information from a wide variety of non-crystalline samples in different fields (e.g., materials science, physics, chemistry, and biology). This review provides an overview of SAXS as applied to structural biology, specifically for proteins and other biomacromolecules in solution with an emphasis on extracting key structural parameters
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Insights into nonlinear absorption transitions in a silver-incorporated reduced graphene oxide–molybdenum disulfide (Ag–rGO–MoS2) hybrid Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 M. Abith, T. C. Sabari Girisun
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Ultrafast Dynamics in Spatially Confined Photoisomerization: Accelerated Simulations through Machine Learning Models Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Weijia Xu, Haoyang Xu, Meifang Zhu, Jin Wen
This study sheds light on the exploration of photoresponsive host-guest systems, highlighting the intricate interplay between confined spaces and photosensitive guest molecules. Conducting nonadiabatic molecular dynamics (NAMD) simulations based on electronic structure calculations for such large systems remains a formidable challenge. Leveraging machine learning (ML) as an accelerator for NAMD simulations
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Exploring phase change and structure of carbon using deep learning interatomic potential Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Kai Chen, Riyi Yang, Zhefeng Wang, Wuyan Zhao, Youmin Xu, Huaijun Sun, Chao Zhang, Songyou Wang, Kai Ming Ho, Cai Zhuang Wang, Wan-Sheng Su
Studying phase transitions in large-scale systems is an important and difficult task. Though ab initio molecular dynamics (AIMD), based on density functional theory (DFT), provides advantages in terms of accuracy, it is very difficult to study phase transitions in large-scale systems due to the considerable computational time required. In addition, although traditional empirical potentials are faster
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Revealing the Enhancement of Li Plating/Stripping Efficiency in the TEGDME-based Low-concentration Electrolytes for Anode-free Lithium Metal Batteries Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-09-24 Yushen Wang, Hidenori Noguchi
Anode-free lithium metal batteries (AFLMBs) have attracted great attention owing to their higher energy density than conventional lithium metal batteries (LMBs). Unfortunately, the present AFLMBs still suffer from overall inferior Coulombic efficiencies (CEs) to those of LMBs due to the more severe dendrite growth and more unstable solid-electrolyte interface (SEI) formation at the anode side, which
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Variational Quantum Circuit Decoupling Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 Ximing Wang, Chengran Yang, Mile Gu
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Gravitational-Wave Data Analysis with High-Precision Numerical Relativity Simulations of Boson Star Mergers Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 Tamara Evstafyeva, Ulrich Sperhake, Isobel M. Romero-Shaw, Michalis Agathos
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Measurement of Angular Coefficients of B¯→D*ℓν¯ℓ: Implications for |Vcb| and Tests of Lepton Flavor Universality Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 M. T. Primet al.(Belle Collaboration)
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Persistent Ground-State Planar Alignment of Iodine Molecule through Resonant Excitation Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 M. Bournazel, A. Espaignol, D. Singh, R. K. Bhalavi, F. Billard, P. Béjot, E. Hertz, O. Faucher
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Early-Time Harmonic Generation from a Single-Mode Perturbation Driven by X-Ray Ablation Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 Z. Chenet al.
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Universal Diffusion in Coulomb Crystals Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 M. E. Caplan, D. Yaacoub
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Anomalous Frequency and Temperature Dependent Scattering in the Dilute Metallic Phase in Lightly Doped SrTiO3 Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 K. Santhosh Kumar, Dooyong Lee, Shivasheesh Varshney, Bharat Jalan, N. P. Armitage
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Nonmonotonic Velocity Dependence of Atomic Friction Induced by Multiple Slips Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 Yiming Song, Jin Wang, Antoine Hinaut, Sebastian Scherb, Shuyu Huang, Thilo Glatzel, Erio Tosatti, Ernst Meyer
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Superconductivity and Mott Physics in Organic Charge Transfer Materials Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 Henri Menke, Marcel Klett, Kazushi Kanoda, Antoine Georges, Michel Ferrero, Thomas Schäfer
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Nonreciprocal Acoustic Devices with Asymmetric Peierls Phases Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 Li Zhang, Yong Ge, Yi-jun Guan, Fujia Chen, Ning Han, Qiaolu Chen, Yuang Pan, Ding Jia, Shou-qi Yuan, Hong-xiang Sun, Johan Christensen, Hongsheng Chen, Yihao Yang
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Bath-Induced Spin Inertia Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 Mario Gaspar Quarenta, Mithuss Tharmalingam, Tim Ludwig, H. Y. Yuan, Lukasz Karwacki, Robin C. Verstraten, Rembert A. Duine
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Exotic Spin Excitations in a Polar Magnet VOSe2O5 Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-24 Tomonao Araki, Rina Takagi, Takashi Kurumaji, Yoshinori Tokura, Masahito Mochizuki, Shinichiro Seki
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Prediction of s±-Wave Superconductivity Enhanced by Electronic Doping in Trilayer Nickelates La4Ni3O10 under Pressure Phys. Rev. Lett. (IF 8.1) Pub Date : 2024-09-23 Yang Zhang, Ling-Fang Lin, Adriana Moreo, Thomas A. Maier, Elbio Dagotto
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Water-Vapor-Induced Segregation in Transition Metal-Doped Copper Alloys J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-23 Sanyang Ye, Beien Zhu, Yi Gao
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Insights into Transient Photovoltage Lifetimes via Dark J–V Analysis in Perovskite Solar Cells J. Phys. Chem. C (IF 3.3) Pub Date : 2024-09-23 Ganga R. Neupane, John F. Roller, Susanna M. Thon, Sheng Fu, Zhaoning Song, Yanfa Yan, Behrang H. Hamadani
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Photocatalytic Selective Oxidation of Toluene over Chlorine-Coordinated MIL-101(Fe) under Ambient Conditions Langmuir (IF 3.7) Pub Date : 2024-09-23 Zeqi Wu, Feng Niu, Wenhao Yao, Siyuan Gao, Da Chen, Yuexiang Huang