Experimental/ ab initio calculations
Nickel isotope fractionation during metal-silicate differentiation of planetesimals: Experimental petrology and ab initio calculations
... Regarding the isotope redistribution during diffusive processes involving metal and silicates, iron isotopes were first studied during diffusion between an iron doped silicate melt and a[r] ...
20
C 1s and N 1s core excitation of aniline: Experiment by electron impact and ab initio calculations
... XPS experimental values 关 31 兴. Since in MP2 calculations, several possible definitions of the zero-order Hamiltonian for open- shell systems are possible 关32兴, the ⌬MP2 values of the present work were ...
12
A compilation of ab-initio calculations of embrittling potencies in binary metallic alloys
... and ΔG seg surf . 1 However, while the analysis for the DFT studies was made assuming that the solute remained in the same site during fracture, such a constraint is not possible during the experimental ...
7
Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg+n and Mgn++n(n ≤ 5)
... Fig. 4. - Interatomic distances between nearest neighbours in positive ions (relaxed conformations). V, V UHF ab initio calculation. A, A model calculation. re Mg2 experimental re. dm metallic ...
13
Topology of ferroelectric polarization at the BaTiO3(001) surface from ab initio calculations and electron microscopy-spectroscopy
... First-principles calculations [ 22 – 25 ] agree with the experimental observations on SrTiO 3 and show similar results for BaTiO 3 surfaces [ 26 – 28 ], and other perovskite structures [ 29 ...
170
Towards multiscale modeling of Si nanocrystals LPCVD deposition on SiO2: From ab initio calculations to reactor scale simulations
... these calculations have been performed using the inlet partial pressures of ...between experimental and theoretical ...under-estimates experimental deposition rates whereas that of Jensen et al [5] ...
5
Semi-empirical and ab initio calculations of the optical properties of semiconductor superlattices
... Semi-empirical calculations of optical properties In a spectroscopic experiment the sample is excited from its ground state: the re- sponse to the perturbation is the object of both experimental ...
167
Ab initio calculations of laser-atom interactions revealing harmonics feedback during macroscopic propagation
... efficient ab initio TDSE solver based on the B-spline basis ...direct experimental comparison with our calculations, especially if the propagation is considered in two ...
8
Comparative semi-empirical and ab initio atomic structure calculations in Yb-like tungsten W4+
... available experimental values in table 1 ...MCDF calculations gave average purities in j j-coupling equal to 84% for 5d 2 + 5d6s and 88% for ...between experimental energies and those obtained using ...
12
Inspections ab initio des hystérèses magnétiques et rédox
... architectures such as spin-crossover materials. The adiabatic energies between the high-spin 共HS兲 共S = 2兲 and low-spin 共LS兲 共S = 0兲 states are evaluated with respect to the value of the shift ionization ...
267
Interpreting ultrafast molecular fragmentation dynamics with ab initio electronic structure calculations
... high-level ab initio electronic structure calculations with time-resolved experimental measurements of dissociative ionization in CHBr 2 COCF 3 , we have devel- oped a detailed picture of the ...
8
Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations
... After relaxing all the SQS cells, we compared the geo- metries and the density of states of the supercells of different sizes corresponding to the same stoichiometry. We observed that SQS supercells with 40 atoms already ...
7
Co/Ni(111) superlattices studied by microscopy, x-ray absorption, and ab initio calculations
... II. MOLECULAR-BEAM-EPITAXY-GROWN Co /Ni(111) LAYERS A. Sample preparation The first series of samples were prepared by using molecu- lar beam epitaxy (MBE). The Co/Ni(111) layers are deposited on a seed layer constituted ...
16
Structure of the Al13Co4(100) surface: Combination of surface x-ray diffraction and ab initio calculations
... large experimental data set that could be recorded—the largest experimental data set ever analyzed with SXRD—a consequence of the high density of crystal truncation rods and of the relatively low symmetry ...
10
Unravelling local environments in mixed TiO2–SiO2 thin films by XPS and ab initio calculations
... experimental samples. Our preliminary fits also indicated, that it is necessary to impose some other constraints regarding the FWHMs. For some fitting para- meters, when left completely free, non-physically small ...
12
Ab-Initio Calculations of Many body effects in electronic spectre.
... model calculations. The bottom panel of Fig. 6.23 shows that the experimental spectrum for the metallic phase is already well reproduced by the LDA density of ...GW calculations induce only small ...
254
Ab initio calculations with effective core potentials on trivalent lanthanide-terpyridine complexes
... with experimental geometries, for three complexes of the [Ln(tpy)(H 2 O) n Cl] 2+ series, showed systematically slightly longer calculated bond ...Furthermore, calculations taking better into ac- count the ...
5
Ab initio diabatic and adiabatic calculations for francium hydride FrH
... As we know that there are no previous experimental studies have yet been published for the FrH molecule and there is two theoretical adiabatic studies have been examined by Hill et al. 1 and Noro et al. 2 using ...
32
Ab initio electronic stopping power in materials
... the calculations to predict experimental results, since the experimental data are scarce for non-elemental ...practical calculations, we produce, to the best of our knowledge, the first fully ...
116
Elucidating Methylamonium and Cesium based Hybrid Perovskites' Dielectric Properties using Ab Initio Calculations and Ellipsometry Measurements
... Here, we study the phonon modes and dielectric properties of both methylamonium (CH 3 NH 3 PbI 3 ) and cesium (CsPbI 3 ) lead iodide perovskite structures using DFT (Density Functional Theory) calculations. Phonon ...
2
