Results 161 to 170 of about 71,384 (267)

Understanding Oxide Surface Stability: Theoretical Insights From Silver Chromate

Advanced Physics Research, EarlyView.
Seven low‐index Miller surfaces, comprising 46 distinct terminations, were systematically investigated to determine their surface free energies as functions of the chemical potentials of the system constituents. The competition among these terminations gives rise to temperature‐dependent stability crossovers that dynamically reshape the surface energy ...
A. Facundes, T. T. Dorini, T. W. von Zuben, M. A. San‐Miguel   +3 more
wiley   +1 more source

Benchmarking Cantilever Torque Magnetometry as a Platform for Characterizing Molecular Qubits: A Case Study on Ni(II) Complexes. [PDF]

J Am Chem Soc
Janetzki JT, Raza A, Briganti M, Duquennoy R, Barra AL, Toninelli C, Perfetti M, Sorace L.   +7 more
europepmc   +1 more source

Selective Sequestration of Toxic NOx Gases by P‐Doped Graphene: A Density Functional Theory Study

Advanced Physics Research, EarlyView.
P‐doped graphene (P‐grap) is explored as an NOx sensor through DFT simulations. The analysis of its geometry, binding energies, electronic properties, and atom‐in‐molecule characteristics demonstrates that P‐grap is a selective sensor for NOx among a mixture of various gases.
Anwar Ali, Adnan Ali Khan, Iqtidar Ahmad, Yu‐Jia Zeng   +3 more
wiley   +1 more source

Proton-driven many-body interactions and structural organization in He _<i>n</i> H⁺ clusters. [PDF]

RSC Adv
Montes de Oca-Estévez MJ, Hernández-Rojas J, Prosmiti R.   +2 more
europepmc   +1 more source

Design Strategies for Electrolytes in Lithium Metal Batteries: Insights into Liquid and Solid‐State Systems

Batteries &Supercaps, EarlyView.
This review systematically analyzes electrolyte design strategies for lithium metal batteries, covering both liquid and solid‐state systems in parallel. Liquid strategies such as high‐concentration, fluorinated, and additive‐engineered electrolytes are discussed, as well as polymer‐, ceramic‐, and composite‐based solid electrolytes, highlighting their ...
Un Hwan Lee, Seonhye Park, Joonhee Kang
wiley   +1 more source

Density-functional tight binding meets Maxwell: unraveling the mysteries of (strong) light-matter coupling efficiently. [PDF]

Nanophotonics
Sidler D, Bustamante CM, Bonafé FP, Ruggenthaler M, Sukharev M, Rubio A.   +5 more
europepmc   +1 more source

Recent Strategies Toward Durable and Ion‐Tolerant Transition Metal‐Based Electrocatalysts in Seawater Electrolysis

Carbon Energy, EarlyView.
Recent strategies address these challenges through ion‐specific regulation, encompassing chloride‐tolerant and chloride‐regulating anodes together with cathode designs that suppress OH− accumulation and Mg2+/Ca2+ coupling. This ion‐management‐oriented framework provides general guidelines for achieving stable, selective, and scalable seawater ...
Lina Li, Wenda Zhang, Xinti Yu, Ning Han, Zhangxing Chen, Heng Zhao   +5 more
wiley   +1 more source

Nuclear quantum effects and vibrational resonances in organic hydrates: theoretical and experimental insights from DMSO monohydrate. [PDF]

Chem Sci
Botti G, Mandelli G.
europepmc   +1 more source

Denaturation of Water in Alkaline Melts

Chemistry – A European Journal, EarlyView.
Vapor pressure measurements and ab initio molecular‐dynamics simulations reveal that in ultra‐alkaline media with base concentrations up to 70 mol L−1, the activity of water is dramatically reduced by strong bonding interactions. These disrupt traditional hydrogen bonding patterns, alter vapor‐liquid equilibria, and significantly change molecular ...
Xudong Zhang, Oldamur Hollóczki, Johannes Ingenmey, Barbara Kirchner, Michael Ruck   +4 more
wiley   +1 more source

Particle-Hole Symmetry Breaking in Nitrogen-Decorated Triphenylmethyl Radical Emitters. [PDF]

J Phys Chem A
Rizzo AG, Barreca MT, Di Maiolo F.
europepmc   +1 more source