cp2k software package (Molecular Dynamics Inc)
86
Structured Review
Molecular Dynamics Inc
cp2k software package
Cp2k Software Package, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/cp2k+package/cp2k/pm41677210-107-13-0
Average 86 stars, based on 1 article reviews
Cp2k Software Package, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/cp2k+package/cp2k/pm41677210-107-13-0
Average 86 stars, based on 1 article reviews
cp2k software package - by Bioz Stars,
2026-09
86/100 stars
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Binding Assay:Article Title: Additive‐Mediated Anion Sieving Coordination Strategy for Long‐Lifespan Lithium Metal Pouch Cell with Energy Density over 540 Wh Kg<sup>−1</sup> Article Snippet: Elevating the charging cut-off voltage of Ni-rich cathodes is an effective approach to boost the energy density of Li metal batteries (LMBs), yet their development is restricted by the unstable cathode electrolyte interphase (CEI).. Here, an additive-mediated anion sieving coordination strategy is proposed to construct a robust CEI to enhance the interfacial stability between the cathode and electrolyte under high-voltage and temperature, as demonstrated utilizing N-Methyl-bis(trifluoroacetamide) (MBTFA) additive in a dual-salt (LiBF4/LiDFOB) electrolyte.. MBTFA can selectively interact with fluorine in DFOB−, weakening the electron-withdrawing effect of fluorine on oxygen, thereby promoting the coordination ability of oxygen in DFOB− with Li+. Software:Article Title: Additive‐Mediated Anion Sieving Coordination Strategy for Long‐Lifespan Lithium Metal Pouch Cell with Energy Density over 540 Wh Kg<sup>−1</sup> Article Snippet: Elevating the charging cut-off voltage of Ni-rich cathodes is an effective approach to boost the energy density of Li metal batteries (LMBs), yet their development is restricted by the unstable cathode electrolyte interphase (CEI).. Here, an additive-mediated anion sieving coordination strategy is proposed to construct a robust CEI to enhance the interfacial stability between the cathode and electrolyte under high-voltage and temperature, as demonstrated utilizing N-Methyl-bis(trifluoroacetamide) (MBTFA) additive in a dual-salt (LiBF4/LiDFOB) electrolyte.. MBTFA can selectively interact with fluorine in DFOB−, weakening the electron-withdrawing effect of fluorine on oxygen, thereby promoting the coordination ability of oxygen in DFOB− with Li+. other:Article Title: Detailed Microscopic Reaction Mechanism during the Combustion Process of HAN-Based Propellant. Article Snippet: Hydroxylamine nitrate (HAN)-based propellants, renowned for their high energy efficiency and nontoxic properties, are considered candidates for next-generation green propellants.. The ab initio molecular dynamics (AIMD) method was used to theoretically study the thermal decomposition reaction process of the HAN aqueous solution and the system mixed by HAN and fuel methanol/ethylammonium nitrate.. The principal reaction pathways of HAN-based propellants are delineated by scrutinizing AIMD trajectory results. Article Title: Chemical scanning of atomic oxygen at the gas-liquid interface of a NaCl solution via quantum mechanics/molecular mechanics molecular dynamics simulations. Article Snippet: ⁎ Corresponding to author at: College of Science, Donghu People's Republic of China.. E-mail address: xushaofeng@dhu.edu.cn (S. Xu). http://dx.doi.org/10.1016/j.scitotenv.2023.165329 Received 8 May 2023; Received in revised form 26 Ju Available online 6 July 2023 0048-9697/© 2023 Elsevier B.V. All rights reserved.. • QM/MMMDswere used to observe the reactions at the gas-liquid interface of a NaCl solution oxidized by atomic oxygens. Functional Assay:Article Title: Synergetic Phase Modulation and N-Doping of MoS 2 for Highly Sensitive Flexible NO 2 Sensors. Article Snippet: Molybdenum disulfide (MoS2) is a promising electronic material owing to its excellent electrochemical features, high carrier mobility at room temperature, and widely tunable electronic properties.. Here, through precursor engineering and post-treatments to tailor their phase and doping, electronic characteristics of MoS2 are significantly modified.. It is found that 2H semiconductor phase with nitrogen doping (N-doping) in flexible gas sensors constructed with Ag electrodes exhibits the highest sensitivity of ≈2500% toward 10 ppm of NO2. Article Title: Metastable Shared Proton Complexes in Aqueous Sulfuric Acid Solutions. Article Snippet: .. a. Ab initio Molecular Dynamics (AIMD) Simulations The AIMD simulations based on density functional theory (DFT) were conducted with the Article Title: Synergetic Phase Modulation and N‐Doping of MoS 2 for Highly Sensitive Flexible NO 2 Sensors Article Snippet: .. [ ] Density functional theory (DFT) was carried out by using Born–Oppenheimer Molecular Dynamics (BOMD) via the |