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1

A methodology for the kinetic Monte Carlo simulation of alumina atomic layer deposition onto silicon

G. Mazaleyrat, A. Estève, L. Jeloaica, M. Djafari-Rouhani

Journal:

Computational Materials Science

Year:

2005

Language:

english

File:

PDF, 664 KB

english, 2005

2

Substrate size effects in the modeling of molecular grafting: Case of organo-silane chains on silica

A. Dkhissi, A. Estève, L. Jeloaica, M. Djafari Rouhani, G. Landa

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 238 KB

english, 2006

3

Grafting of chains organo-silane on silica surface: a quantum chemical investigation

A. Dkhissi, A. Estève, L. Jeloaica, D. Estève, M. Djafari Rouhani

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 339 KB

english, 2004

4

DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface

L. Jeloaica, V. Sidis

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 112 KB

english, 1999

5

Comparative study of the monolayers A3Si(CH2)nOCOCH3 (A = Cl,OH) adsorpted on silica surface

A. Dkhissi, A. Estève, L. Jeloaica, M. Djafari-Rouhani, D. Estève

Journal:

Computational Materials Science

Year:

2005

Language:

english

File:

PDF, 244 KB

english, 2005

6

Three-step mechanism of the water recombination reactions on SiO2/Si surface in the first stage of ZrO2 atomic layer deposition

L. Jeloaica, A. Estève, A. Dkhissi, D. Estève, M. Djafari-Rouhani

Journal:

Computational Materials Science

Year:

2005

Language:

english

File:

PDF, 250 KB

english, 2005

7

DFT investigation of HfCl4 decomposition on hydroxylated SiO2: first stage of HfO2 atomic layer deposition

A. Estève, M. Djafari Rouhani, L. Jeloaica, D. Estève

Journal:

Computational Materials Science

Year:

2003

Language:

english

File:

PDF, 161 KB

english, 2003

8

Self-Assembled Monolayers and Preorganization of Organosilanes Prior to Surface Grafting onto Silica: A Quantum Mechanical Study

Dkhissi, A., Estève, A., Jeloaica, L., Estève, D., Rouhani, M. Djafari

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 146 KB

english, 2005

9

Understanding the Microscopic Structure of SAMs/SiO 2 Interfaces in the Presence of Water Using First-Principles Modeling

Dkhissi, A., Esteve, A., Djafari-Rouhani, M., Jeloaica, L.

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 280 KB

english, 2008

10

Thermodynamic Properties of Trialkali (Li, Na, K) Hexa-alanates: A Combined DFT and Experimental Study

Jeloaica, L., Zhang, J., Cuevas, F., Latroche, M., Raybaud, P.

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 1.21 MB

english, 2008

11

Multiscale Modeling of the Atomic Layer Deposition of HfO 2 Thin Film Grown on Silicon: How to Deal with a Kinetic Monte Carlo Procedure

Dkhissi, A., Estève, A., Mastail, C., Olivier, S., Mazaleyrat, G., Jeloaica, L., Djafari Rouhani, M.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 1.67 MB

english, 2008

12

Density functional theory study of HfCl[sub 4], ZrCl[sub 4], and Al(CH[sub 3])[sub 3] decomposition on hydroxylated SiO[sub 2]: Initial stage of high-k atomic layer deposition

Jeloaica, L., Estève, A., Djafari Rouhani, M., Estève, D.

Journal:

Applied Physics Letters

Year:

2003

Language:

english

File:

PDF, 367 KB

english, 2003

13

Atomic Scale Modeling of ZrO2 and HfO2 Atomic Layer Deposition on Silicon: Linking Density Functional Theory and Kinetic Monte Carlo

Estève, A., Jeloaica, L., Mazaleyrat, G., Dkhissi, A., Djafari Rouhani, M., Ali Messaoud, A., Fazouan, N.

Journal:

MRS Proceedings

Year:

2003

Language:

english

File:

PDF, 1.98 MB

english, 2003

14

SPIE Proceedings [SPIE ROMOPTO '97: Fifth Conference on Optics - Bucharest, Romania (Tuesday 9 September 1997)] ROMOPTO '97: Fifth Conference on Optics - Pulsed-laser and alpha particle irradiation effects in Fe-based glassy ferromagnets

Toacsan, M. I., Barb, D., Sorescu, M., Constantinescu, B., Jeloaica, L., Vlad, Valentin I., Dumitras, Dan C.

Year:

1998

Language:

english

File:

PDF, 2.08 MB

english, 1998

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