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Theory of Electrochemical Proton-Coupled Electron Transfer in Diabatic Vibronic Representation: Application to Proton Discharge on Metal Electrodes in Alkaline Solution J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Yan-Choi Lam; Alexander V. Soudackov; Sharon Hammes-Schiffer
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Surface Orientation and Pressure Dependence of CO2 Activation on Cu Surfaces J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Tian Yang; Tangjie Gu; Yong Han; Weijia Wang; Yi Yu; Yijing Zang; Hui Zhang; Baohua Mao; Yimin Li; Bo Yang; Zhi Liu
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Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Sebastian Spicher; Markus Bursch; Stefan Grimme
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Sulfur-Driven Transition from Vertical to Lateral Growth of 2D SnS–SnS2 Heterostructures and Their Band Alignments J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Yecheng Cheng; Pengtao Tang; Pei Liang; Xueyin Liu; Dan Cao; Xiaoshuang Chen; Haibo Shu
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Improving the Plasmonic Response of Silver Nanoparticle Arrays via Atomic Layer Deposition Coating and Annealing above the Melting Point J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Makoto Higashino; Shunsuke Murai; Katsuhisa Tanaka
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Influence of Local Inhomogeneities and the Electrochemical Environment on the Oxygen Reduction Reaction on Pt-Based Electrodes: A DFT Study J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Sung Sakong; David Mahlberg; Tanglaw Roman; Mengru Li; Mohnish Pandey; Axel Groß
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Dehydrogenation and Rehydrogenation of Ammonia Borane under Shock Loading: Ab Initio Molecular Dynamics Simulations J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Yao-Yao Huang; Lin-Xiang Ji; Lan-Ting Shi; Hai-Chao Ren; Zheng-Hua He; Guang-Fu Ji
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Enabling High Dielectric Response in PVDF/V2C MXene–TiO2 Composites Based on Nontypical V–F–Ti Bonding and Fermi-Level Overlapping Mechanisms J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Yefeng Feng; Furong Zhou; Maolin Bo; Yuehao Huang; Qihuang Deng; Cheng Peng
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Revealing the Structural Reversibility of High-Performance Surface-Enhanced NVOPF Cathode Materials for Sodium Ion Batteries J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Tingyu Liu; Lina Gao; Juner Chen; Qinlong Chen; Haiwei Lei; Linjun Wang; Xueqian Kong
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Improving the Description of Interlayer Bonding in TiS2 by Density Functional Theory J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Matteo Ricci; Alberto Ambrosetti; Pier Luigi Silvestrelli
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Plasmonic Properties of Metallic Nanoshells in the Quantum Limit: From Single Particle Excitations to Plasmons J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-03 Tharaka Perera; Sarath D. Gunapala; Mark I. Stockman; Malin Premaratne
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Magnetic Hyperthermia Experiments with Magnetic Nanoparticles in Clarified Butter Oil and Paraffin: A Thermodynamic Analysis J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-02 Adriele A. de Almeida; Emilio De Biasi; Marcelo Vasquez Mansilla; Daniela P. Valdés; Horacio E. Troiani; Guillermina Urretavizcaya; Teobaldo E. Torres; Luis M. Rodríguez; Daniel E. Fregenal; Guillermo C. Bernardi; Elin L. Winkler; Gerardo F. Goya; Roberto D. Zysler; Enio Lima, Jr.
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Graphene–Iron(II) Phthalocyanine Hybrid Systems for Scalable Molecular Spintronics J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-02 Marcin Roland Zemła; Kamil Czelej; Jacek A. Majewski
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Insights into the High Activity and Methanol Selectivity of the Zn/ZrO2 Solid Solution Catalyst for CO2 Hydrogenation J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-02 Shiju Zhou; Shenggang Li
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Peptide Controlled Assembly of Palladium Nanoparticles on High-Aspect-Ratio Gold Nanorods J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-02 John Tyler Wagner; Analeece K. Long; Michael B. Sumner, III; Ivan Cockman; Marvin Smith; Beverly Briggs Penland
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Trends in the Activation of Light Alkanes on Transition-Metal Surfaces J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-02 Eduard Araujo-Lopez; Bart D. Vandegehuchte; Daniel Curulla-Ferré; Dmitry I. Sharapa; Felix Studt
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Intramolecular Energy Transfer in a Series of Star-Shaped Molecules with a Central Porphyrin Core and Four Oligocarbazole Arms J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-02 Dayujia Huo; Qin Peng; Tinghua Xu; Xin Wang; Xian Wang; Andong Xia; Ran Lu; Ganglong Cui; Yan Wan
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Investigation of Complex Intermediates in Solvent-Mediated Synthesis of Thiophosphate Solid-State Electrolytes J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-02 Frank M. Delnick; Guang Yang; Ethan C. Self; Harry M. Meyer, III; Jagjit Nanda
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Impact of π-Conjugated Linkers on the Effective Exciton Binding Energy of Diketopyrrolopyrrole–Dithienopyrrole Copolymers J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-02 Pieter J. Leenaers; Arthur J. L. A. Maufort; Martijn M. Wienk; René A. J. Janssen
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Origin and Suppression of External Quantum Efficiency Roll-Off in Quasi-Two-Dimensional Metal Halide Perovskite Light-Emitting Diodes J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-02 Satoru Watanabe; Ganbaatar Tumen-Ulzii; Tai Cheng; Toshinori Matsushima; Chihaya Adachi
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Exciton–Ligand Interactions in PbS Quantum Dots Capped with Metal Chalcogenides J. Phys. Chem. C (IF 4.189) Pub Date : 2020-12-02 Paris Papagiorgis; Demetra Tsokkou; Kushagra Gahlot; Loredana Protesescu; Andreas Manoli; Felix Hermerschmidt; Constantinos Christodoulou; Stelios A. Choulis; Maksym V. Kovalenko; Andreas Othonos; Grigorios Itskos
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Exploring the Role of Vinylene Carbonate in the Passivation and Capacity Retention of Cu2Sb Thin Film Anodes J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-18 Leslie A. Kraynak; Jacob D. Schneider; Amy L. Prieto
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Temperature Effects on CO2 Electroreduction Pathways in an Imidazolium-Based Ionic Liquid on Pt Electrode J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-23 Tianrong Zhan; Anil Kumar; Michael Sevilla; Arun Sridhar; Xiangqun Zeng
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LiMn2O4 Cathode Materials with Excellent Performances by Synergistic Enhancement of Double-Cation (Na+, Mg2+) Doping and 3DG Coating for Power Lithium-Ion Batteries J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-20 Xueping Liu; Quanqi Chen; Yanwei Li; Chao Chen; Xu Xing; Bin Huang; Jianwen Yang; Shunhua Xiao; Shaojun Chen; Renheng Wang
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Inverse Design of a Graphene-Based Quantum Transducer via Neuroevolution J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-18 Kevin Ryczko; Pierre Darancet; Isaac Tamblyn
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Atomistic Origins of Enhanced Band Gap, Miscibility, and Oxidation Resistance in α-CsPb1–xSnxI3 Mixed Perovskite J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-19 Fernando Valadares; Ivan Guilhon; Lara K. Teles; Marcelo Marques
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Assessing Zethrene Derivatives as Singlet Fission Candidates Based on Multiple Descriptors J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-17 Xingyu Liu; Rithwik Tom; Siyu Gao; Noa Marom
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Bidirectional Tuning of Thermal Conductivity in Ferroelectric Materials Using E-Controlled Hysteresis Characteristic Property J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-18 Chenhan Liu; Ping Lu; ZhongZhu Gu; Juekuan Yang; Yunfei Chen
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Triplet Excitons in Pentacene Are Intrinsically Difficult to Dissociate via Charge Transfer J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-17 Natalie A. Pace; Tyler T. Clikeman; Steven H. Strauss; Olga V. Boltalina; Justin C. Johnson; Garry Rumbles; Obadiah G. Reid
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Revealing Complex Relaxation Processes of Collapsed Conjugated Polymer Nanoparticles in the Presence of Different Shapes of Gold Nanoparticles Using Global and Target Analysis J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-19 Arnab Ghosh; Srijon Ghosh; Goutam Ghosh; Bikash Jana; Amitava Patra
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Photochemical Charge Separation and Dye Self-Oxidation Control Performance of Fluorescein, Rose Bengal, and Triphenylamine Dye-Sensitized Solar Cells J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-17 Ruirui Han; Tea-Yon Kim; Thomas W. Hamann; Frank E. Osterloh
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Independent Variation of Transition Temperature and Prefrozen Layer Thickness at the Prefreezing Transition J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-17 Muhammad Tariq; Oleksandr Dolynchuk; Thomas Thurn-Albrecht
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Thermochemical Insights into Stability and Hydration of Ion-Exchanged Zeolite ZK-5 (KFI Framework) J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-18 Shuhao Yang; Xin Guo; Ankit Verma; Mark B. Shiflett; David R. Corbin; Alexandra Navrotsky
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The Role of Binary Mixtures of Ionic Liquids in ZIF-8 for Selective Gas Storage and Separation: A Perspective from Computational Approaches J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-18 Anoopa Thomas; Muthuramalingam Prakash
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Pathway Alteration of Water Splitting via Oxygen Vacancy Formation on Anatase Titanium Dioxide in Photothermal Catalysis J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-17 Zheng Li; Xuhan Zhang; Li Zhang; Chenyu Xu; Yanwei Zhang
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CO2 Capture by Nickel Hydroxide Interstratified in the Nanolayered Space of a Synthetic Clay Mineral J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-16 Kristoffer W. Bø Hunvik; Patrick Loch; Leide P. Cavalcanti; Konstanse Kvalem Seljelid; Paul Monceyron Røren; Svemir Rudić; Dirk Wallacher; Alexsandro Kirch; Kenneth Dahl Knudsen; Caetano Rodrigues Miranda; Josef Breu; Heloisa N. Bordallo; Jon Otto Fossum
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Quantum Monte Carlo Approach for Determining the Activation Barrier of Water Addition to Carbon Monoxide Adsorbed on Pt(111) within 1 kJ/mol J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-15 Rajesh O. Sharma; Tapio T. Rantala; Philip E. Hoggan
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Atomistic Insights into the Role of Grain Boundary in Ionic Conductivity of Polycrystalline Solid-State Electrolytes J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-19 Kun Shen; Ruibin He; Yixuan Wang; Changchun Zhao; Hao Chen
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Electrophoretic Deposition of Salinized Organic Molecules Inducing Desirable Intermolecular Packing Style for Improving Sandwiched Device Electrical Performance J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-19 Yanna Su; Cheng Zhang; Qijian Zhang; Jianrong Zeng; Hua Li; Jianmei Lu
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Exploring the Impact of Particle Material Properties on Electrostatic Liquid Marble Formation J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-19 Casey A. Thomas; Holly Munday; Benjamin T. Lobel; Yuta Asaumi; Syuji Fujii; Peter M. Ireland; Erica J. Wanless; Grant B. Webber
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Electronic Properties and Reactivity of Furfural on a Model Pt(111) Catalytic Surface J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-18 Sotirios Tsatsos; Spyridon Ladas; Georgios Kyriakou
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Mechanical Control of Rate Processes: Effect of Ligand Steric Bulk on CO Exchange in Trisubstituted Tetrairidium Cluster Catalysts J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-17 Andrew Solovyov; Mizuho Yabushita; Alexander Katz
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Surface Hopping Dynamics for Azobenzene Photoisomerization: Effects of Packing Density on Surfaces, Fluorination, and Excitation Wavelength J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-19 Clemens Rietze; Evgenii Titov; Giovanni Granucci; Peter Saalfrank
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Subnanometer Interfacial Forces in Three-Dimensional Atomic Force Microscopy: Water and Octane near a Mica Surface J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-18 J. Hernández-Muñoz; M. R. Uhlig; S. Benaglia; E. Chacón; P. Tarazona; R. Garcia
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Combining Photomodulation and Rectification in Coordination Molecular Wires Based on Dithienylethene Molecular Junctions J. Phys. Chem. C (IF 4.189) Pub Date : 2020-09-29 Imen Hnid; Arkadiusz Grempka; Amina Khettabi; Xiaonan Sun; Jean Christophe Lacroix; Frederic Lafolet; Saioa Cobo
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Kinetic Expression for Optimal Catalyst Electronic Configuration: The Case of Ammonia Decomposition J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-18 Nigora Turaeva; Rebecca Fushimi; Gregory Yablonsky
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Opposite Effects of Co and Cu Dopants on the Catalytic Activities of Birnessite MnO2 Catalyst for Low-Temperature Formaldehyde Oxidation J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-18 Abubakar Yusuf; Yong Sun; Yong Ren; Colin Snape; Chengjun Wang; Hongpeng Jia; Jun He
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t1-Noise Suppression by γ-Free Recoupling Sequences in Solid-State NMR for Structural Characterization of Fully Protonated Molecules at Fast MAS J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-22 Yusuke Nishiyama; Vipin Agarwal; Rongchun Zhang
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Heteroatom-Doped Transition Metal Nitrides for CO Electrochemical Reduction: A Density Functional Theory Screening Study J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-12 Mohammadreza Karamad; Amir Barati Farimani; Rishikesh Magar; Samira Siahrostami; Ian D. Gates
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Kinetics and Mechanism of the Dehydration of Calcium Sulfate Dihydrate: A Comprehensive Approach for Studying the Dehydration of Ionic Hydrates under Controlled Temperature and Water Vapor Pressure J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-23 João G. D. Preturlan; Laetitia Vieille; Sara Quiligotti; Loïc Favergeon
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Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics J. Phys. Chem. C (IF 4.189) Pub Date : 2020-11-19 Thomas Ludwig; Aayush R. Singh; Jens K. Nørskov
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