gaussian and augmented-plane-wave density functional method (Molecular Dynamics Inc)
90
Structured Review
Molecular Dynamics Inc
gaussian and augmented-plane-wave density functional method
Gaussian And Augmented Plane Wave Density Functional Method, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/gaussian+function/gaussian+and+augmented+plane+wave+density+functional+method/pm40555677-761-12-21
Average 90 stars, based on 1 article reviews
Gaussian And Augmented Plane Wave Density Functional Method, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/gaussian+function/gaussian+and+augmented+plane+wave+density+functional+method/pm40555677-761-12-21
Average 90 stars, based on 1 article reviews
gaussian and augmented-plane-wave density functional method - by Bioz Stars,
2026-11
90/100 stars
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other:Article Title: Investigation of Guest-Induced Flexibility in Pyrazine Derivative of ALFFIVE MOF via Molecular Simulation. Article Snippet: One of the important understandings of porous solids like metal−organic frameworks (MOFs) is their flexibility.. Therefore, there are certain computational studies on flexible MOFs in the literature, primarily concentrating on MIL-53, UiO-66, and DUT-49.. Here, investigation of another class of MOF, that is, [Ni(1,4-pyrazine)2(AlF5)]n, was shown to have guestinduced flexible characteristics; nevertheless, the mechanism for the emergence of flexibility is uncertain. Article Title: Interfacial Insights and Remediation Strategies through Molecular Dynamics Probing of Nanoparticle Interactions in Cementitious Matrices: A Review. Article Snippet: Enhancing the performance and longevity of cementitious nanocomposites requires a comprehensive understanding of the interfacial interactions between nanomaterials and cement hydration products.. Despite considerable experimental advancements, the fundamental mechanisms at the nanoscale remain inadequately understood concerning the effects of nanoparticle dispersion, bonding, and functionalization on the bulk mechanical properties.. This review addresses this critical gap by synthesizing insights from over 200 peer-reviewed studies and integrating experimental data, molecular dynamics (MD) simulations, and machine learning (ML)-augmented multiscale models to establish a comprehensive bottom-up framework. Article Title: Insights into the Mechanism and Reactivity of Zeolite-Catalyzed Alkylphenol Dealkylation Article Snippet: 1997, 92, 477− 487. (64) Lippert, G.; Hutter, J.; Parrinello, M. The Gaussian and Augmented-Plane-Wave Density Functional Method for Article Title: Weakening Ligand-Liquid Affinity to Suppress the Desorption of Surface-Passivated Ligands from Perovskite Nanocrystals. Article Snippet: The interfacial migration of surface-bound ligands highly affects the colloidal stability and optical quality of semiconductor nanocrystals, of which the underlying mechanism is not fully understood.. Herein, colloidal CsPbBr3 perovskite nanocrystals (PNCs) with fragile dynamic equilibrium of ligands are taken as the examples to reveal the important role of balancing ligand-solid/solvent affinity in suppressing the desorption of ligands.. As a micellar surfactant, glycyrrhizic acid (GA) with bulky hydrophobic and hydrophilic groups exhibits a relatively smaller diffusion coefficient (∼440 μm2/s in methanol) and weaker ligand−liquid affinity than that of conventional alkyl amine and carboxy ligands. Article Title: In-Depth Thermodynamic and Kinetic Analysis of Ethane Diffusion in ZIF-8 Article Snippet: Flexible microporous ZIF-8 crystals show excellent separation behavior of small molecules such as ethaneand ethene.. As such, hydrocarbon diffusion plays an essential role in the performance of these materials, yet determining accurate diffusion constants is nontrivial.. Both ab initio and force-field based molecular dynamics simulations, coupled with umbrella sampling are applied in this work to characterize the diffusion of ethane in ZIF-8. Article Title: Molecular Tuning of Reactivity of Zeolite Protons in HZSM-5. Article Snippet: DOI: 10.1103/physrevb.54.1703. (10) Lippert, G.; Hutter, J.; Parrinello, M. The Gaussian and Augmented-Plane-Wave Density Functional Method for Article Title: Stability of a Monoethanolamine-CO 2 Zwitterion at the Vapor/Liquid Water Interface: Implications for Low Partial Pressure Carbon Capture Technologies. Article Snippet: The need to chemically convert CO2 at the interface of aqueous amine solutions has become particularly relevant for the development and the broad distribution of cost-effective and near-future devices for direct air capture working at low (e.g., ambient) partial pressure.. Here, we have determined the stability of a CO2-monoethanolamine zwitterion and its chemical conversion into carbamate at the vapor/liquid water interface by first-principles molecular dynamics simulations coupled with a recently introduced enhanced sampling technique.. Contrary to the bulk water case, our results show that both the zwitterion and carbamate ions are poorly stable at the vapor/amine aqueous interface, further stating the differences between the homogeneous and heterogeneous CO2 chemical conversion. Functional Assay:Article Title: Point Defects in Monolayer h -AlN as Candidates for Single-Photon Emission. Article Snippet: A single-photon emission (SPE) system based on a solid state is one of the fundamental branches in quantum information and communication technologies.. The traditional bulk semiconductors suffered limitations of difficult photon extraction and long radiative lifetime.. Two-dimensional (2D) semiconductors with an entire open structure and low dielectric screening can overcome these shortcomings. |