# Experimental/ ab initio calculations

### Nickel isotope fractionation during metal-silicate differentiation of planetesimals: Experimental petrology and ab initio calculations

20

### C 1s and N 1s core excitation of aniline: Experiment by electron impact and ab initio calculations

**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

**experimental**...

7

### Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg+n and Mgn++n(n ≤ 5)

**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

**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

**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

**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

**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+

**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

267

### Interpreting ultrafast molecular fragmentation dynamics with ab initio electronic structure calculations

**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

7

### Co/Ni(111) superlattices studied by microscopy, x-ray absorption, and ab initio calculations

16

### Structure of the Al13Co4(100) surface: Combination of surface x-ray diffraction and ab initio calculations

**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.

**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

**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

**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

**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

**calculations**. Phonon ...

2