, 2008 We present here a first principles density functional theory investigation of the reactivity of Pt(111)-skin catalysts, which are varied from surface alloys with Ni to bulk Pt(x)Ni(1-x) (x=0.25,0.50,0.75) alloys.
Su, Hai-Yan +4 more
core +1 more source
Density-functional-theory calculations of second-order magnetic properties [PDF]
, 2009 To concluse, the work presented in this thesis is a contribution to the understanding and testing of DFT functionals (and also other computational methods) for the calculation of second-order magnetic properties.
Lutnæs, Ola Berg
core +1 more source
APL Materials, 2019 We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI3. Specifically, we test how the inclusion of different correction
H. Beck, C. Gehrmann, D. A. Egger
doaj +1 more source
Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations. [PDF]
Molecules, 2023 Garg S +5 more
europepmc +1 more source
The Shewanella oneidensis Fic enzyme SoFic targets the switch‐I region of EF‐Tu for AMPylation
FEBS Letters, EarlyView.Fic enzymes mediate diverse post‐translational modifications across all domains of life, including AMPylation. Prokaryotic EF‐Tu can be AMPylated and deAMPylated by the conserved Fic enzyme SoFic. Structural and biochemical approaches were used to characterize the effect of AMPylation on EF‐Tu, SoFic's enzymatic activities, and the enzyme‐target ...
Svenja Runge +6 more
wiley +1 more source
Investigation of the microscopic behavior of Mott insulators by means of the density functional theory and many-body methods [PDF]
, 2012 The objective of this work is twofold. First, we explore the performance of the density functional theory (DFT) when it is applied to solids with strong electronic correlations, such as transition metal compounds.
Foyevtsova, Kateryna
core
System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations. [PDF]
J Chem Theory Comput, 2022 Woo J, Kim WY, Choi S.
europepmc +1 more source
Artificial molecular machines and motors—Design and control of nanoscale motion
FEBS Letters, EarlyView.Molecules are constantly moving because of thermal fluctuations, but random motion alone cannot be exploited to perform directional tasks. Artificial molecular machines use chemical, electrical, or light energy to bias this motion. Molecular shuttles, rotary motors, and supramolecular pumps illustrate how nanoscale movement can be controlled and ...
Leonardo Andreoni, Alberto Credi
wiley +1 more source
, 2008 Methanol adsorption in isomorphously substituted MAPO-34 (M = Mn, Zn, Mg, Si, Ti, or Zr) zeolite clusters was investigated, and periodic density functional theory (DFT) calculations were carried out.
韩克利 +4 more
core +1 more source
Investigation of adsorption behaviors, and electronic and magnetic properties for small gas molecules adsorbed on Pt-doped arsenene by density functional calculations. [PDF]
RSC Adv, 2023 Wu P, Huang M.
europepmc +1 more source