The advent of ab initio simulations of dense plasmas
Sign Up to like & getrecommendations! Published in 2021 at "Contributions to Plasma Physics"
DOI: 10.1002/ctpp.202100095
Abstract: We present the story of full three‐dimensional ab initio simulation techniques of dense plasmas based on the Kohn–Sham realization of the density functional theory, starting from early attempts using the Car–Parrinello method to the most… read more here.
Keywords: advent initio; simulations dense; dense plasmas; initio simulations ... See more keywords
Ab initio simulations of the intercalation of iron(III) porphyrinates in Zn2Al-LDH: Structural analysis and evaluation of their basic and acid sites
Sign Up to like & getrecommendations! Published in 2017 at "Applied Clay Science"
DOI: 10.1016/j.clay.2017.03.029
Abstract: Density functional theory (DFT) calculations were performed to study the interaction between three dehydrated porphyrinates anions after the intercalation between Zn2Al layered double hydroxide layers, reported experimentally. A good agreement was obtained for the unit… read more here.
Keywords: initio simulations; iron; acid; iron iii ... See more keywords
Amorphous boron carbide from ab initio simulations
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.109397
Abstract: Abstract An amorphous boron carbide (a-B4C) model is generated by means of ab-initio molecular dynamics calculations within a generalized gradient approximation and its structural, mechanical and electrical features are discussed in details. The mean coordination… read more here.
Keywords: amorphous boron; boron carbide; carbide initio; initio simulations ... See more keywords
MLFT approach with p-d hybridization for ab initio simulations of the pre-edge XANES
Sign Up to like & getrecommendations! Published in 2020 at "Radiation Physics and Chemistry"
DOI: 10.1016/j.radphyschem.2018.12.025
Abstract: Abstract Ab initio simulations of the pre-edge XAS spectra and other related resonance spectroscopies require taking into account 3d-4p hybridization on the 3d metal site. While the hybridization Hamiltonian could be parameterized on the basis… read more here.
Keywords: initio simulations; simulations pre; hybridization; pre edge ... See more keywords
Ab Initio Simulations of Water/Metal Interfaces.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.1c00679
Abstract: Structures and processes at water/metal interfaces play an important technological role in electrochemical energy conversion and storage, photoconversion, sensors, and corrosion, just to name a few. However, they are also of fundamental significance as a… read more here.
Keywords: metal interfaces; water; water metal; water water ... See more keywords
Understanding the Temperature Dependence and Finite Size Effects in Ab Initio MD Simulations of the Hydrated Electron.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00335
Abstract: The hydrated electron is of interest to both theorists and experimentalists as a paradigm solution-phase quantum system. Although the bulk of the theoretical work studying the hydrated electron is based on mixed quantum/classical (MQC) methods,… read more here.
Keywords: simulations hydrated; chemistry; temperature; initio simulations ... See more keywords
Realistic Cyclic Voltammograms from Ab Initio Simulations in Alkaline and Acidic Electrolytes
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c04367
Abstract: Cyclic voltammograms are key to much of the accumulated understanding of the nature of electrochemical interfaces; however, they provide no direct information on the atomic structure of the interfa... read more here.
Keywords: cyclic voltammograms; initio simulations; alkaline acidic; simulations alkaline ... See more keywords
Ab initio simulations of dielectric and optical properties of ices I-=SUB=-h-=/SUB=-, I-=SUB=-II-=/SUB=- and lattices of hydrates sI, sH
Sign Up to like & getrecommendations! Published in 2023 at "Physics of the Solid State"
DOI: 10.21883/pss.2023.02.55419.515
Abstract: The results of calculating the dielectric and optical characteristics of solid polymorphic phases of water ices Ih, III and lattices of hydrates sI, sH are presented. Static dielectric tensors εik and complex frequency-dependent tensors εik(ω)… read more here.
Keywords: lattices hydrates; sub sub; sub; initio simulations ... See more keywords