# ab initio calculation

### Ab initio calculation of the thermal conductivity of indium antimonide

**ab**

**initio**molecular dynamics, we used a time step of 1 fs with PBEsol and a ...

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### Ab initio calculation of the 66 low lying electronic states of HeH+ : adiabatic and diabatic representations

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### Ab initio calculation of spin-dependent electron-phonon coupling and transport in iron and cobalt

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### Ab initio calculation of H interactions with defects in fcc metals : crack tip dislocations and vacancies

**calculation**of the influence of H on the γ surface and found qualitatively different results depending on the way the relaxations are included, and also which concentration of H is ...

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### Ab initio calculation of effective work functions for a TiN/HfO(2)/SiO(2)/Si transistor stack

**Ab**

**initio**techniques are used to calculate the effective work function (Weff ) of a TiN/HfO 2 /SiO 2 /Si stack representing a metal-oxide-semiconductor (MOS) transistor gate taking into account first ...

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### THE ELECTROSTATIC PROPERTIES OF 1, 2-DIMETHYL-3-NITROBENZENE COMPOUND: ab initio CALCULATION AND X-RAY CHARGE DENSITY ANALYSIS

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**initio**theoretical ...to

**ab**

**initio**theoretical Hartree-Fock (HF) and density functional theory (DFT) predictions, using two different large basis ...

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### Ab initio Calculation of the np → dy Radiative Capture Process

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### Ab initio calculation of the potential bubble nucleus $^{34}$Si

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### Ab initio calculation of the rotational spectrum of methane vibrational ground state

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### Ab initio calculation of H + He+ charge-transfer cross section for plasma physics

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### Ab initio converse NMR approach for pseudopotentials

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**initio**

**calculation**of NMR chemical shifts for elements other than hydrogen within the convenience of a plane-wave pseudopotential ...

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### Ab-initio Gutzwiller method: first application to Plutonium

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### Ab initio electronic stopping power in materials

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### Computational methods for Ab initio molecular dynamics

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**initio**molecular dynamics (AIMD) is an irreplaceable technique for the realistic simulation of complex molecular systems and processes associated with biological organisms [1, 2] such as ...

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### Ab-initio simulation of novel solid electrolytes

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### Etude par la méthode ab initio des propriétés vibrationnelles de l’alanine

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### Ab Initio Batch Emulsion Thiol–Ene Photopolymerization

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### Ab-Initio Calculations

**Ab**-

**initio**calculations Due to the difficulties found in the direct solution of the Schr¨odinger equation dif- ferent simplified approaches were proposed and are nowadays widely ...

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### Étude ab initio des nanotubes de carbone

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**initio**study of carbon nanotubes. First, an in- troduction to the subject is presented. It covers the history, the geometric and electronic structure and ...

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### Etude ab initio de la structure électronique des oxydes de cobalt NaxCoO2

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**initio**utilisées La description des matériaux présentant des fortes corrélations électroniques est di- cile et des modèles simples, dédiés aux traitement spécique de la corrélation sont large- ...

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