Professor Jan Vřešťál and His Contributions Towards the Implementing of Ab Initio Data into the CALPHAD Method and Extension of the Phase Diagram Calculations Down to 0 K
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Phase Equilibria and Diffusion"
DOI: 10.1007/s11669-018-0704-6
Abstract: The paper describes the development of implementation of ab initio results into the CALPHAD method and of calculations of phase diagrams down to 0 K, where Prof. Jan Vřešťál is among pioneers paving new ways. His… read more here.
Keywords: jan contributions; calphad method; contributions towards; initio ... See more keywords
On the interaction of solute atoms with vacancies in diluted Al-alloys: A paradigmatic experimental and ab-initio study on indium and tin
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DOI: 10.1016/j.actamat.2021.117228
Abstract: Abstract To study the vacancy-solute-atom interaction, diluted Al-In and Al-Sn alloys with 0.005 and 0.025 at.% indium/tin cast from very high purity elements were investigated by positron annihilation spectroscopy (PAS). Therefore, the alloys have been… read more here.
Keywords: vacancy solute; solute atom; solute atoms; initio ... See more keywords
High storage capacity and small volume change of potassium-intercalation into novel vanadium oxychalcogenide monolayers V2S2O, V2Se2O and V2Te2O: An ab initio DFT investigation
Sign Up to like & getrecommendations! Published in 2021 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2021.149062
Abstract: Abstract A new category of two-dimensional electrode materials, i.e., V2Ch2O (Ch = S, Se and Te) monolayers was explored for K-ion batteries (PIBs) based on principle of chemical exfoliation, density functional theory and ab initio molecular dynamics… read more here.
Keywords: v2se2o v2te2o; intercalation; initio; v2s2o v2se2o ... See more keywords
New insights into the determination of maximum chemical potentials to account for alkali doping in β-In2S3 by ab initio calculations
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.06.011
Abstract: Abstract We propose herein a methodology to find the upper limit of the chemical potential of an impurity/dopant in ab initio extrinsic point defect studies which takes into account the possible formation of binary and… read more here.
Keywords: determination maximum; new insights; initio; insights determination ... See more keywords
Ab initio study and thermodynamic modeling of the Pd-Si-C system
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.109238
Abstract: Abstract Understanding phase stability in the Pd-Si-C ternary system is important for predicting the high-temperature behavior of tristructural isotropic (TRISO) nuclear fuels for high-temperature gas-cooled reactors. Here, we employ ab initio evolutionary search to predict… read more here.
Keywords: system; study thermodynamic; initio; initio study ... See more keywords
Ab initio surface hopping molecular dynamics on the dissociative recombination of CH3+
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.01.010
Abstract: Abstract Ab initio molecular dynamics (AIMD) simulations were carried out to investigate dynamics in the dissociative recombination of CH3+ at the state-averaged complete active space self-consistent field (SA-CASSCF) level. Nonadiabatic transitions between adiabatic electronic states… read more here.
Keywords: initio; molecular dynamics; recombination ch3; dissociative recombination ... See more keywords
Electrochemical investigation and ab initio computation of passive film properties on copper in anaerobic sulphide solutions
Sign Up to like & getrecommendations! Published in 2017 at "Corrosion Science"
DOI: 10.1016/j.corsci.2016.12.010
Abstract: Abstract Electrochemical measurements based on the point defect model and ab initio calculations were employed to investigate the properties of passive films formed on copper in anaerobic sulphide-containing solutions at different temperatures. P-type semiconductor characteristics… read more here.
Keywords: copper vacancies; copper anaerobic; initio; anaerobic sulphide ... See more keywords
Ultra-large-scale ab initio quantum chemical computation of bio-molecular systems: The case of spike protein of SARS-CoV-2 virus
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Structural Biotechnology Journal"
DOI: 10.1016/j.csbj.2021.02.004
Abstract: The COVID-19 pandemic poses a severe threat to human health with an unprecedented social and economic disruption. Spike (S) glycoprotein of the SARS-CoV-2 virus is pivotal in understanding the virus anatomy, since it initiates the… read more here.
Keywords: computation; initio; cov virus; sars cov ... See more keywords
ns2np4 (n = 4, 5) lone pair triplets whirling in M*F2E3 (M* = Kr, Xe): Stereochemistry and ab initio analyses
Sign Up to like & getrecommendations! Published in 2017 at "Solid State Sciences"
DOI: 10.1016/j.solidstatesciences.2016.12.004
Abstract: Abstract The stereochemistry of n s 2 n p 4 ( n = 4, 5) lone pair LP characterizing noble gas Kr and Xe (labeled M*) in M*F 2 difluorides is examined within coherent crystal chemistry… read more here.
Keywords: lone pair; triplets whirling; stereochemistry; pair triplets ... See more keywords
Elasticity and wave velocity in fcc iron (austenite) at elevated temperatures – Experimental verification of ab‐initio calculations
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DOI: 10.1016/j.ultras.2018.02.009
Abstract: &NA; High temperature crystal elasticity constants for face centred cubic austenite are important for interpreting the ultrasonic properties of iron and steels but cannot be determined by normal single crystal methods. Values of these constants… read more here.
Keywords: initio; elasticity; velocity; fcc iron ... See more keywords
Ab Initio Reactive Computer Aided Molecular Design.
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DOI: 10.1021/acs.accounts.7b00010
Abstract: Few would dispute that theoretical chemistry tools can now provide keen insights into chemical phenomena. Yet the holy grail of efficient and reliable prediction of complex reactivity has remained elusive. Fortunately, recent advances in electronic… read more here.
Keywords: aided molecular; initio reactive; initio; computer ... See more keywords