Cargando…

Argyrodite configuration determination for DFT and AIMD calculations using an integrated optimization strategy

When constructing a partially occupied model structure for use in density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations, the selection of appropriate configurations has been a vexing issue. Random sampling and the ensuing low-Coulomb-energy entry selection have been ro...

Descripción completa

Detalles Bibliográficos
Autores principales:	Lee, Byung Do, Lee, Jin-Woong, Park, Joonseo, Cho, Min Young, Park, Woon Bae, Sohn, Kee-Sun
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9620773/ https://www.ncbi.nlm.nih.gov/pubmed/36349042 http://dx.doi.org/10.1039/d2ra05889h

Ejemplares similares

Optimal Composition of Li Argyrodite with Harmonious Conductivity and Chemical/Electrochemical Stability: Fine‐Tuned Via Tandem Particle Swarm Optimization
por: Shim, Sunggeun, et al.
Publicado: (2022)

Optimal Composition of Li Argyrodite with Harmonious Conductivity and Chemical/Electrochemical Stability: Fine‐Tuned Via Tandem Particle Swarm Optimization (Adv. Sci. 28/2022)
por: Shim, Sunggeun, et al.
Publicado: (2022)

Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study
por: Li, Bing, et al.
Publicado: (2018)

A machine-learning-based alloy design platform that enables both forward and inverse predictions for thermo-mechanically controlled processed (TMCP) steel alloys
por: Lee, Jin-Woong, et al.
Publicado: (2021)

Ionic and Electronic Conductivities of Lithium Argyrodite Li(6)PS(5)Cl Electrolytes Prepared via Wet Milling and Post-Annealing
por: Lee, Jae Min, et al.
Publicado: (2021)

Exploring Conformational Preferences of Leu-enkephalin Using the Conformational Search and Double-Hybrid DFT Energy Calculations
por: Park, Hae Sook, et al.
Publicado: (2022)

Dirty engineering data-driven inverse prediction machine learning model
por: Lee, Jin-Woong, et al.
Publicado: (2020)

New Insights into Adsorption Properties of the Tubular Au(26) from AIMD Simulations and Electronic Interactions
por: Meng, Ying, et al.
Publicado: (2023)

Regulation of the Interfaces Between Argyrodite Solid Electrolytes and Lithium Metal Anode
por: Pang, Bo, et al.
Publicado: (2022)

AIMD - a validated, simplified framework of interventions to promote and integrate evidence into health practices, systems, and policies
por: Bragge, Peter, et al.
Publicado: (2017)

Workers with Cardiac AIMD Exposed to EMF: Methods and Case Studies for Risk Analysis in the Framework of the European Regulations
por: Mattei, Eugenio, et al.
Publicado: (2021)

Enhanced Effect of an External Electric Field on NH(3)BH(3) Dehydrogenation: an AIMD Study for Thermolysis
por: Huang, Yao-Yao, et al.
Publicado: (2022)

Impact of the Chlorination of Lithium Argyrodites on the Electrolyte/Cathode Interface in Solid‐State Batteries
por: Zuo, Tong‐Tong, et al.
Publicado: (2023)

A Novel Time‐Saving Synthesis Approach for Li‐Argyrodite Superionic Conductor
por: Hwang, Suk‐Ho, et al.
Publicado: (2023)

Lithium Transport Studies on Chloride-Doped Argyrodites as Electrolytes for Solid-State Batteries
por: Buchberger, Dominika A., et al.
Publicado: (2023)

Assigning the Absolute Configurations of Chiral Primary Amines Based on Experimental and DFT-Calculated (19)F Nuclear Magnetic Resonance
por: Yang, Shiwei, et al.
Publicado: (2019)

AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics
por: Wang, Tong, et al.
Publicado: (2023)

Promising and efficient lignin degradation versatile strategy based on DFT calculations
por: Wang, Zichen, et al.
Publicado: (2022)

Facile Synthesis toward the Optimal Structure-Conductivity Characteristics of the Argyrodite Li(6)PS(5)Cl Solid-State Electrolyte
por: Yu, Chuang, et al.
Publicado: (2018)

Argyrodite-type advanced lithium conductors and transport mechanisms beyond paddle-wheel effect
por: Fang, Hong, et al.
Publicado: (2022)

Lithiation Gradients and Tortuosity Factors in Thick NMC111-Argyrodite Solid-State Cathodes
por: Stavola, Alyssa M., et al.
Publicado: (2023)

Systematic exploration of N, C configurational effects on the ORR performance of Fe–N doped graphene catalysts based on DFT calculations
por: Liu, Fan, et al.
Publicado: (2019)

Dosimetric impact of intermediate dose calculation for optimization convergence error
por: Park, Byung Do, et al.
Publicado: (2016)

Publisher Correction: A deep-learning technique for phase identification in multiphase inorganic compounds using synthetic XRD powder patterns
por: Lee, Jin-Woong, et al.
Publicado: (2020)

A deep-learning technique for phase identification in multiphase inorganic compounds using synthetic XRD powder patterns
por: Lee, Jin-Woong, et al.
Publicado: (2020)

Systematic Approach To Calculate the Band Gap Energy of a Disordered Compound with a Low Symmetry and Large Cell Size via Density Functional Theory
por: Park, Woon Bae, et al.
Publicado: (2016)

Evaluation of optimal methods and ancestries for calculating polygenic risk scores in East Asian population
por: Kim, Dong Jun, et al.
Publicado: (2023)

Quantitative analysis of crystallinity in an argyrodite sulfide-based solid electrolyte synthesized via solution processing
por: Yubuchi, So, et al.
Publicado: (2019)

Influence of electronically conductive additives on the cycling performance of argyrodite-based all-solid-state batteries
por: Strauss, Florian, et al.
Publicado: (2020)

One Stone, Three Birds: An Air and Interface Stable Argyrodite Solid Electrolyte with Multifunctional Nanoshells
por: Sang, Junwu, et al.
Publicado: (2023)

Calculation of π and Classification of Self-avoiding Lattices via DNA Configuration
por: Tandon, Anshula, et al.
Publicado: (2019)

How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites: Insights from ML Accelerated AIMD
por: Jaykhedkar, Namrata, et al.
Publicado: (2023)

Investigating the potential of organic semiconductor materials by DFT and TD-DFT calculations on aNDTs
por: Jothi, B., et al.
Publicado: (2023)

Solid-State Li-Ion Batteries Operating at Room Temperature Using New Borohydride Argyrodite Electrolytes
por: Dao, Anh Ha, et al.
Publicado: (2020)

Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li(6)PS(5)X Argyrodites
por: Morgan, Benjamin J.
Publicado: (2021)

Structure and spin state of nonheme Fe(IV)O complexes depending on temperature: predictive insights from DFT calculations and experiments
por: Lee, Na Young, et al.
Publicado: (2017)

Ga···C Triel Bonds—Why They Are Not Strong Enough to Change Trigonal Configuration into Tetrahedral One: DFT Calculations on Dimers That Occur in Crystal Structures
por: Grabowski, Sławomir J.
Publicado: (2023)

Functionalized 4-Hydroxy Coumarins: Novel Synthesis, Crystal Structure and DFT Calculations
por: Stefanou, Valentina, et al.
Publicado: (2011)

(1)H/(13)C chemical shift calculations for biaryls: DFT approaches to geometry optimization
por: Nguyen, Thien T.
Publicado: (2021)

Calculation of Configurational Entropy in Complex Landscapes
por: Cushman, Samuel A
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_kcprme1ks37c04lo4eui5n12p4