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Soliton Based Dynamic Nuclear Polarization: An Overhauser Effect in Cyclic Polyacetylene at High Field and Room Temperature J. Phys. Chem. Lett. (IF 5.7) Pub Date : 2024-03-18 Z. Miao, F. J. Scott, J. van Tol, C. R. Bowers, A. S. Veige, F. Mentink-Vigier
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Modulating the d-Band Center of Palladium via Ethylene Glycol Modification: Accelerating Had Desorption for Enhanced Formate Electrooxidation J. Phys. Chem. Lett. (IF 5.7) Pub Date : 2024-03-18 Zheng Tang, Lanlan Shi, Kaixin Zhang, Feike Zhang, Yanfei Sun, Xiaoxuan Wang, Yebo Yao, Xia Liu, Dewei Wang, Jiangzhou Xie, Zhiyu Yang, Yi-Ming Yan
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Molecular and Supramolecular Materials: From Light-Harvesting to Quantum Information Science and Technology J. Phys. Chem. Lett. (IF 5.7) Pub Date : 2024-03-18 Yipeng Zhang, Catrina P. Oberg, Yue Hu, Hongxue Xu, Mengwen Yan, Gregory D. Scholes, Mingfeng Wang
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Theoretical Understanding of Nonlinear Optical Properties in Solids: A Perspective J. Phys. Chem. Lett. (IF 5.7) Pub Date : 2024-03-18 Shengru Han, Liangting Ye, Yang Li, Bing Huang
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Binuclear Metal Phthalocyanines with Enhanced Activity in the Oxygen Evolution Reaction: A First-Principles Study J. Phys. Chem. Lett. (IF 5.7) Pub Date : 2024-03-18 Jun Chen, Yang Liu, Ruizhi Duan, Qinge Huang, Can Li
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Surface Hopping with Reliable Wave Function by Introducing Auxiliary Wave Packets to Trajectory Branching J. Phys. Chem. Lett. (IF 5.7) Pub Date : 2024-03-18 Xin Guo, Guijie Li, Zhecun Shi, Linjun Wang
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Incorporation of Empirical Gain and Loss Mechanisms in Open Quantum Systems through Path Integral Lindblad Dynamics J. Phys. Chem. Lett. (IF 5.7) Pub Date : 2024-03-18 Amartya Bose
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Low Solvating Power of Acetonitrile Facilitates Ion Conduction: A Solvation–Conductivity Riddle J. Phys. Chem. Lett. (IF 5.7) Pub Date : 2024-03-18 Bonhyeop Koo, Sunwook Hwang, Kyoung Ho Ahn, Chulhaeng Lee, Hochun Lee
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Pyridinic-N Coordination Effect on the Adsorption and Activation of CO2 by Single Vacancy Iron-Doped Graphene Langmuir (IF 3.9) Pub Date : 2024-03-18 Hugo Cabrera-Tinoco, Luis Borja-Castro, Renato Valencia-Bedregal, Adela Perez-Carreño, Aldo Lalupu-García, Ismael Veliz-Quiñones, Angel Guillermo Bustamante Dominguez, Crispin H. W. Barnes, Luis De Los Santos Valladares
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Effects of the Hydroxy-Regulated Li-Montmorillonite Atomic Interface Arrangement on Li Cycle of Marine Sedimentation and pH Langmuir (IF 3.9) Pub Date : 2024-03-18 Song Yan, Wei Li, Tao Sun, Yuanfeng Cai, Yuguan Pan, Jinhai Yu
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Surface Chemistry of Passive Films on Ni-Free Stainless Steel: The Effect of Organic Components in Artificial Saliva Langmuir (IF 3.9) Pub Date : 2024-03-18 Deborah Biggio, Bernhard Elsener, Giulia Usai, Marzia Fantauzzi, Antonella Rossi
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Adsorption and Diffusion Properties of Functionalized MOFs for CO2 Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation Langmuir (IF 3.9) Pub Date : 2024-03-18 Shouyin Cai, Lin Yu, Erguang Huo, Yunxiu Ren, Xiangdong Liu, Yongping Chen
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Supramolecular Modulation of Fluid Flow in a Self-Powered Enzyme Micropump Langmuir (IF 3.9) Pub Date : 2024-03-18 Chinmayee Agashe, Akshay Saroha, Sarit S. Agasti, Debabrata Patra
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Donor–Acceptor Assembly of Amphiphilic Molecules Based on 9,10-Distyrylanthracene Derivatives with Terminal Naphthalene Groups Langmuir (IF 3.9) Pub Date : 2024-03-18 Xiaoliang Gou, Hui-Yu Zhao, Zhegang Huang, Yuntian Yang, Long Yi Jin
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Density Functional Theory Approach to Interpret Elastowetting of Hydrogels Langmuir (IF 3.9) Pub Date : 2024-03-18 Priyam Chakraborty, Surjyasish Mitra, A-Reum Kim, Boxin Zhao, Sushanta K. Mitra
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Tuning the Probe–Bilayer Architecture of Silver Nanoneedle-based Ion Channel Probes Langmuir (IF 3.9) Pub Date : 2024-03-18 Essraa A. Hussein, Brittany Rice, Ryan J. White
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Monitoring Aqueous Sucrose Solutions Using Droplet Microfluidics: Ice Nucleation, Growth, Glass Transition, and Melting Langmuir (IF 3.9) Pub Date : 2024-03-17 Leif-Thore Deck, Nadia Shardt, Imad El-Bakouri, Florin N. Isenrich, Claudia Marcolli, Andrew J. deMello, Marco Mazzotti
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Understanding and Fine Tuning the Propensity of ATP-Driven Liquid-Liquid Phase Separation with Oligolysine Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Qiang Zhu, Yongxian Wu, Ray Luo
Liquid-Liquid Phase Separation (LLPS) plays a pivotal role in the organization and functionality of living cells. It is imperative to understand the underlying driving forces behind LLPS and to control its occurrence. In this study, we employed coarse-grained (CG) simulations as a research tool to investigate systems comprising oligolysine and adenosine triphosphate (ATP) under conditions of various
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Accessing the Usefulness of Atomic Adsorption Configurations in Predicting the Adsorption Properties of Molecules with Machine Learning Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Walter F Malone, Johnathan van der Hyde, Abdelkader Kara
We present a systematic study into the effect of adding atomic adsorption configurations into the training and validation dataset for a neural network’s predictions of the adsorption energies of small molecules on single metal and bimetallic, single crystal surfaces. Specifically, we examine the efficacy of models trained with and without H and X atomic adsorption configurations, where X is C, N, or
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Evolution of the Atomic and Electronic Structures of CuO Clusters: A Comprehensive Study Using DFT Approach Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Soumitra Das, Sandeep Nigam, Pramod Sharma, Chiranjib Majumder
One of the most fundamental aspects of cluster science is to understand the structural evolution at the atomic scale. In this connection, here we report a comprehensive study of the atomic and electronic structures of (CuO)n clusters for n=1 to 12 using DFT based formalisms. Both plane wave based pseudo-potential approach and LCAO-MO based method have been employed to obtain the ground state geometries
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Insights on adsorption of pyocyanin in montmorillonite using molecular dynamics simulation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Bidemi Fashina, Youjun Deng, Tahir Cagin, Randall Cygan
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First principles predictions of structural, electronic and topological properties of two-dimensional Janus TiNX$_{0.5}$I$_{0.5}$ (X = Br, Cl) structures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Shiladitya Karmakar, Soumendu Datta, Tanusri Saha-Dasgupta
Motivated by the report of the Giant Rashba effect in ternary layered compounds BiTeX, we consider two Janus structured compounds TiNX$_{0.5}$I$_{0.5}$ (X = Br, Cl) in the same ternary family exhibiting 1:1:1 stoichiometric ratio. Broken inversion symmetry in the Janus structure, together with its unique electronic structure exhibiting anti-crossing states formed between Ti-d states and strong spin-orbit
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Study of the magnetism of C-doped MgO based on First-principles and Ising model Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Rui-Da Chen, Jiajun Mo, Fei Mao
The electronic and magnetic properties of d0 dilute magnetic semiconductor formed by rock-salt structured magnesium oxide (MgO) doped with C are systematically studied based on first-principles calculations and Ising model. It is shown that the electronic holes of p states are generated due to the impurity carbon replacing oxygen in MgO, and the magnetic moment of 2μB is introduced by each C impurity
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Synthesis and Characterization of Azaborepin Radical in Solid Neon through Boron-Mediated C−N Bond Cleavage of Pyridine Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Xin Xu, Yi-Kang Zhu, Chuan-Ming Dai, Jiaping Xu, Jiwen Jian
The reactivity of pyridine is a complex topic due to its unique electronic structure. The reactions of atomic boron with pyridine molecules in solid neon have been investigated using matrix isolation infrared absorption spectroscopy. Three products (marked A, B, C) were observed and characterized through 10B, D and 15N isotopic substitutions pyridine regents as well as quantum chemical calculations
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Large valley polarization and valley-dependent Hall effect in Janus TiTeBr monolayer Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Bingwen Su, Xiao Peng, Zhibo Yan, Lin Lin, Xiaokun Huang, Junming Liu
Ferrovalley materials hold great promise for implementation of logic and memory devices in valleytronics. However, there have so far been limited ferrovalley materials exhibiting significant valley polarization and high Curie temperature (TC). Using the first-principles calculations, we predict that TiTeBr monolayer is a promising ferrovalley candidate. It exhibits the intrinsic ferromagnetism with
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Methane dimer rovibrational states and Raman transition moments Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Alberto Martín Santa Daría, Gustavo Avila, Edit Mátyus
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Tuning the electronic structure of gold cluster-assembled materials by altering organophosphine ligands Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Celina Sikorska, Emma Vincent, Andreas Schnepf, Nicola Gaston
Superatomic clusters can be assembled to build bulk matter, where the individual characteristics are preserved. The main benefit of these materials over conventional bulk species is the capability to tailor their features by altering the physicochemical identities of individual clusters. Electronic properties of metal clusters can be modified by a protective shell of ligands that attach to the surface
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Investigation of the effects on proton relaxation times upon encapsulation in a water-soluble synthetic receptor Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Krishna N. Chaudhary, Kyra I. Brosnahan, Lucas J. Gibson-Elias, Jose L. Moreno, Briana L. Hickey, Richard J. Hooley, Bethany G. Caulkins
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Shell-thermal dependency: highly sensitive core-shell CdSe/ZnS/POSS-based temperature probe Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Jiannan Sun, Ke Yan, Aizhao Pan, Pan Zhang, Xuehang Chen, Xinyi Shi, Chengyu Shi
Fluorescent nanothermometry based on quantum dots is a current research hotspot for novel non-contact temperature monitoring, which is of vital significance for the modulation and design of sensing properties of sensors. Herein, a design strategy to modulate the temperature-sensing characteristics of quantum dots based on the thickness of the shell is proposed. In this study, CdSe/ZnS quantum dots/POSS-based
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Asymmetric XMoGeY2 (X = S, Se, Te; Y = N, P, As) monolayers as potential flexible materials for nano piezoelectric devices and nanomedical sensors Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Zujun Li, Jiasheng Luo, Yushan Zhou, Jiawei Chen, Haojun Ling, Jun Zeng, Yujue Yang, Huafeng Dong
Highly efficient nano piezoelectric devices and nanomedical sensors are in great demand to High-performance piezoelectric materials. In this work, we propose new asymmetric XMoGeY2 (X = S, Se, Te; Y = N, P, As) monolayers with large piezoelectric properties, dynamic stability and flexible elastic properties. XMoGeY2 monolayers possesses piezoelectric stress coefficients d11 ranging from 2.92 to 8.19
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Neural network potential energy surface assisted molecular dynamics study on pyrolysis behavior of two spiro-hydrocarbons Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-18 Hang Xiao, Bin Yang
The Spiro-hydrocarbons are potentially a type of novel alternative jet fuel for their high density and net heat of combustion. In this work, the pyrolysis study of two spiro-hydrocarbons (spiro[cyclopropane-1,6’-tricyclo[3.2.1.02,4]octane] (C10H14) as Fuel 1 and spiro[bicyclo[2.2.1]heptane-2,1’-cyclopropane] (C9H14) as Fuel 2) is performed via the molecular dynamic (MD), with a neural network potential
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Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH− ions Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-15 Abhijit Gogoi, Erik C. Neyts, François M. Peeters
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Theoretical insight into the doubly antiaromatic carbon allotrope cyclo[16]carbon Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-15 Hao Li, Rakesh Parida, Shaul Mukamel, Jin Yong Lee
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Predicting the Enthalpy of Hydrocarbon Radicals Adsorbed on Pt(111) Using Molecular Fingerprints and Machine Learning J. Phys. Chem. C (IF 3.7) Pub Date : 2024-03-18 Jinwoong Nam, Charanyadevi Ramasamy, Daniel E. Raser, Gustavo L. Barbosa Couto, Lydia Thies, David Hibbitts, Fuat E. Celik
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Influence of Alkali Metal Cations on the Oxygen Reduction Activity of Pt5Y and Pt5Gd Alloys J. Phys. Chem. C (IF 3.7) Pub Date : 2024-03-18 Kun-Ting Song, Alexandra Zagalskaya, Christian M. Schott, Peter M. Schneider, Batyr Garlyyev, Vitaly Alexandrov, Aliaksandr S. Bandarenka
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High Active Catalyst of the Cu–Ag Bimetal Supported on Defect KTaO3 Nanosheets for the Selective Hydrogenation of Cinnamaldehyde to Cinnamyl Alcohol J. Phys. Chem. C (IF 3.7) Pub Date : 2024-03-17 Yuxuan Ma, Dan He, Zhixing Hu, Huiqin Li, Xiaojing Wang
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Electrical Control of Spin and Valley in Spin-Orbit Coupled Graphene Multilayers Phys. Rev. Lett. (IF 8.6) Pub Date : 2024-03-15 Taige Wang, Marc Vila, Michael P. Zaletel, Shubhayu Chatterjee
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Control of Oxygen Vacancies of 2D-InOx Fabricated by Liquid Metal Printing via Temperature Modulation J. Phys. Chem. C (IF 3.7) Pub Date : 2024-03-16 Kuan-Hung Chen, Chang-Hsun Huang, Chen-Chih Hsiang, Chia-Yi Wu, Yi-Hsiang Yen, Yi-Chia Chou
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Nanoscopic Photomechanical Motion of Small Particles Induced by Optical Force due to Positive and Negative Photoabsorption by Excited States of Molecules J. Phys. Chem. C (IF 3.7) Pub Date : 2024-03-15 Syoji Ito, Takato Mizoguchi, Masato Mori, Masafumi Koga, Hikaru Sotome, Mamoru Tamura, Hajime Ishihara, Hiroshi Miyasaka
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Construction of the Au Nanoparticle/Graphene Oxide/Au Nanotube (AuNP/GO/AuNT) Sandwich Membrane for Surface-Enhanced Raman Scattering Sensing Langmuir (IF 3.9) Pub Date : 2024-03-15 Haibao Zhang, Yongxing Lin, Chunhong Qiao, Liang Wang, Cheng Cai, Hui He, Xingyou Tian
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Zeta Potential and Size Analysis of Zeolitic Imidazolate Framework-8 Nanocrystals Prepared by Surfactant-Assisted Synthesis Langmuir (IF 3.9) Pub Date : 2024-03-15 Tristan K. Jongert, Ian A. Slowinski, Benjamin Dao, Victor H. Cortez, Thomas Gredig, Nestor D. Plascencia, Fangyuan Tian
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Cysteamine Chemisorption at Mercury–Solution Interfaces in the Context of Redox and Microdissociation Equilibria Langmuir (IF 3.9) Pub Date : 2024-03-15 Vlastimil Dorčák, Ondřej Kroutil, Martin Kabeláč, Jiří Janata, Jan Vacek
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Photoelectrochemical Cells with a Pyridine-Anchored Bilayer Photoanode for Water Splitting Langmuir (IF 3.9) Pub Date : 2024-03-14 Kun Tang, Jiang-Yang Shao, Yongli Yan, Yu-Wu Zhong
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Surface Deposition of Magnesium Ferrite-Based Supports with Bimetallic Gold/Silver Nanoparticles for the Catalytic Reduction of Nitroaromatics Langmuir (IF 3.9) Pub Date : 2024-03-15 Supawitch Hoijang, Tanapong Kunakham, Jeeranan Nonkumwong, Supon Ananta, Laongnuan Srisombat
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Dynamics of the Deformable Fluid Interface Interacting with an Approaching Solid under the Electrostatic Field Langmuir (IF 3.9) Pub Date : 2024-03-15 J. X. Chen, B. B. Song, S. Q. Gao, M. M. Pan, H. N. Huang, D. B. Wang, H. Y. Peng, Y. Z. Wang
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Study of Sintering Behavior of Methane Hydrate Particles on the Wall Surface Langmuir (IF 3.9) Pub Date : 2024-03-14 Shi-dong Zhou, Zhen-hao Ren, Yi-song Yu, Yang Liu, Hui Du, Xiao-fang Lv, Qiao-ling Yuan
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Intermolecular Protein–Water Coupling Impedes the Coupling Between the Amide A and Amide I Mode in Interfacial Proteins Langmuir (IF 3.9) Pub Date : 2024-03-14 Junjun Tan, Mengmeng Wang, Zijian Ni, Ruoqi Pei, Fangwen Shi, Shuji Ye
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Biogenic Polymer-Based Fluorescent Assemblies: Versatile Platforms for Ultrasensitive ATP Detection and Enzyme Assay Langmuir (IF 3.9) Pub Date : 2024-03-13 Sourav Mondal, Nilanjan Dey
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Reverse charge transfer and decomposition in Ca-Te compounds under high pressure Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-03-16 Yang Lv, Jianfu Li, Zhaobin Zhang, Yanlei Geng, Zhen-Zhen Xu, Yong Liu, Jianan Yuan, Qinglin Wang, Xiaoli Wang
Pressure alters the nature of chemical bonds and triggers novel reactions. Here, we employed first-principles calculations combined with the CALYPSO structural search technique to reveal the charge transfer reversal between Ca and Te under high pressure in the calcium-tellurium compound (CaxTe1-x, x=1/4, 1/3, 1/2, 2/3). We predict several new phases with conventional and unconventional compounds and
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Tensor Network Message Passing Phys. Rev. Lett. (IF 8.6) Pub Date : 2024-03-15 Yijia Wang, Yuwen Ebony Zhang, Feng Pan, Pan Zhang
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Minimum-Consumption Discrimination of Quantum States via Globally Optimal Adaptive Measurements Phys. Rev. Lett. (IF 8.6) Pub Date : 2024-03-14 Boxuan Tian, Wen-Zhe Yan, Zhibo Hou, Guo-Yong Xiang, Chuan-Feng Li, Guang-Can Guo
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Emergent Inductance from Spin Fluctuations in Strongly Correlated Magnets Phys. Rev. Lett. (IF 8.6) Pub Date : 2024-03-14 Taekoo Oh, Naoto Nagaosa
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Spin-Orbit Excitons in a Correlated Metal: Raman Scattering Study ofSr2RhO4 Phys. Rev. Lett. (IF 8.6) Pub Date : 2024-03-14 Lichen Wang, Huimei Liu, Valentin Zimmermann, Arvind Kumar Yogi, Masahiko Isobe, Matteo Minola, Matthias Hepting, Giniyat Khaliullin, Bernhard Keimer
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Apparent Anomalous Temperature Dependence of Self-Diffusion Studied by Pulsed-Field Gradient Nuclear Magnetic Resonance and Thermodynamic Modeling J. Phys. Chem. Lett. (IF 5.7) Pub Date : 2024-03-15 Sujeet Dutta, Andrei Nossov, Anne Galarneau, Youcef Didi, Bilel Said, Renaud Denoyel, Veronique Wernert, Benoit Coasne, Flavien Guenneau
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Pseudohalogen Ammonium Salt-Assisted Syntheses of Large-Sized Indium Phosphide Quantum Dots with Near-Infrared Photoluminescence J. Phys. Chem. Lett. (IF 5.7) Pub Date : 2024-03-15 Qinggang Hou, Zhonglin Du, Zhe Sun, Jiahua Kong, Yixiao Huang, Keke Wang, Jiajia Ning, Jianguo Tang
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Molecular Dynamics Simulations of Interfacial Lithium–Silicon Interdiffusion in Lithium-Ion-Battery Anodes J. Phys. Chem. C (IF 3.7) Pub Date : 2024-03-15 Stéphane B. Olou’ou Guifo, Jonathan E. Mueller, Torsten Markus
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Exploring Disordered Light Transport in Scattering Media to Optimize Random Lasers J. Phys. Chem. C (IF 3.7) Pub Date : 2024-03-15 Larissa A. Silva, Flávia S. Ferreira, Gessineide S. Oliveira, André L. Moura, Rafael A. de Oliveira, Albert S. Reyna
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Development and Prospects in the Structure and Performance of Lanthanide Single-Molecule Magnets J. Phys. Chem. C (IF 3.7) Pub Date : 2024-03-15 Jingtai Li, Yang Yang, Qingquan Yu, Guirong Su, Wei Liu
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Bound States in the Continuum for Hot Electron Generation in Integrated-Resonant Metasurfaces J. Phys. Chem. C (IF 3.7) Pub Date : 2024-03-14 Rong Lin, Jin Yao, Zhi Hui Wang, Mu Ku Chen, Din Ping Tsai
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Unraveling the Roles of Individual Metals in Bifunctional Catalysts ZnxCryMnz/SAPO-34 for Boosting Syngas Conversion to Light Olefins J. Phys. Chem. C (IF 3.7) Pub Date : 2024-03-14 Zheyi Sun, Bin Shao, Zihao Gao, Zhonghao Jia, Honglai Liu, Jun Hu