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1

QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS

Ma, Changru, Martin-Samos, Layla, Fabris, Stefano, Laio, Alessandro, Piccinin, Simone

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 806 KB

english, 2015

2

Overview of radiation induced point defects in silica-based optical fibers

Girard, Sylvain, Alessi, Antonino, Richard, Nicolas, Martin-Samos, Layla, De Michele, Vincenzo, Giacomazzi, Luigi, Agnello, Simonpietro, Francesca, Diego Di, Morana, Adriana, Winkler, Blaž, Reghioua,

Journal:

Reviews in Physics

Year:

2019

Language:

english

File:

PDF, 1.98 MB

english, 2019

3

Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties

Jay, Antoine, Hemeryck, Anne, Richard, Nicolas, Martin-Samos, Layla, Raine, Melanie, Le Roch, Alexandre, Mousseau, Normand, Goiffon, Vincent, Paillet, Philippe, Gaillardin, Marc, Magnan, Pierre

Journal:

IEEE Transactions on Nuclear Science

Year:

2018

Language:

english

File:

PDF, 1.93 MB

english, 2018

4

Buckybowl superatom states: a unique route for electron transport?

Zoppi, L., Martin-Samos, L., Baldridge, K. K.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.87 MB

english, 2015

5

Photoactivated processes in optical fibers: generation and conversion mechanisms of twofold coordinated Si and Ge atoms

Giacomazzi, Luigi, Martin-Samos, L, Boukenter, A, Ouerdane, Y, Girard, S, Alessi, A, Gironcoli, S de, Richard, N

Journal:

Year:

2017

Language:

english

File:

PDF, 1.47 MB

english, 2017

6

Effect of Molecular Packing on Corannulene-Based Materials Electroluminescence

Zoppi, Laura, Martin-Samos, Layla, Baldridge, Kim K.

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 5.20 MB

english, 2011

7

Aspects of point defects energetics and diffusion in SiO2 from first principles simulations

Guido Roma, Yves Limoge, Layla Martin-Samos

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2006

Language:

english

File:

PDF, 179 KB

english, 2006

8

: Valence alternation pair model

Martin-Samos, Layla, Limoge, Yves, Roma, Guido

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 247 KB

english, 2007

9

A first principles study of positively charged oxygen vacancies migration in pure and Ge-doped amorphous silica

Richard Nicolas, Girard Sylvain, Martin-Samos Layla, Boukenter Aziz, Ouerdane Youcef, Meunier Jean-Pierre

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2008

Language:

english

File:

PDF, 225 KB

english, 2008

10

Ge(2), Ge(1) and Ge-E′ centers in irradiated Ge-doped silica: a first-principles EPR study

Giacomazzi, Luigi, Martin-Samos, L., Boukenter, A., Ouerdane, Y., Girard, S., Richard, N.

Journal:

Optical Materials Express

Year:

2015

Language:

english

File:

PDF, 776 KB

english, 2015

11

Cathodoluminescence investigation of Ge-point defects in silica-based optical fibers

Reghioua, I., Girard, S., Alessi, A., Di Francesca, D., Martin-Samos, L., Fanetti, M., Richard, N., Raine, M., Valant, M., Boukenter, A., Ouerdane, Y.

Journal:

Journal of Luminescence

Year:

2016

Language:

english

File:

PDF, 1.58 MB

english, 2016

12

Overview of radiation induced point defects in silica-based optical fibers

Girard, Sylvain, Alessi, Antonino, Richard, Nicolas, Martin-Samos, Layla, De Michele, Vincenzo, Giacomazzi, Luigi, Agnello, Simonpietro, Francesca, Diego Di, Morana, Adriana, Winkler, Blaž, Reghioua,

Journal:

Reviews in Physics

Year:

2019

File:

PDF, 1.98 MB

2019

13

schemes

Ferretti, Andrea, Mallia, Giuseppe, Martin-Samos, Layla, Bussi, Giovanni, Ruini, Alice, Montanari, Barbara, Harrison, Nicholas M.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 1.08 MB

english, 2012

14

Collective dipole effects in ionic transport under electric fields

Salles, N., Martin-Samos, L., de Gironcoli, S., Giacomazzi, L., Valant, M., Hemeryck, A., Blaise, P., Sklenard, B., Richard, N.

Journal:

Nature Communications

Year:

2020

File:

PDF, 1.05 MB

2020

15

Neutral self-defects in a silica model: A first-principles study

Martin-Samos, L., Limoge, Y., Crocombette, J.-P., Roma, G., Richard, N., Anglada, E., Artacho, E.

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 243 KB

english, 2005

16

Oxygen and Silicon Self-Diffusion in Quartz and Silica: The Contribution of First Principles Calculations

Roma, Guido, Limoge, Yves, Martin-Samos, Layla

Journal:

Defect and Diffusion Forum

Year:

2006

Language:

english

File:

PDF, 338 KB

english, 2006

17

Paramagnetic centers in amorphous GeO2

Giacomazzi, L., Martin-Samos, L., Richard, N.

Journal:

Microelectronic Engineering

Year:

2015

Language:

english

File:

PDF, 576 KB

english, 2015

18

Coupled irradiation-temperature effects on induced point defects in germanosilicate optical fibers

Alessi, A., Agnello, S., Girard, S., Di Francesca, D., Reghioua, I., Marcandella, C., Paillet, P., Richard, N., Martin-Samos, L., Cannas, M., Boukenter, A., Ouerdane, Y.

Journal:

Journal of Materials Science

Year:

2017

Language:

english

File:

PDF, 1.14 MB

english, 2017

19

[IEEE 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) - Udine, Italy (2019.9.4-2019.9.6)] 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) - Defect creation and Diffusion under electric fields from first-principles: the prototypical case of silicon dioxide

Salles, N., Martin-Samos, L., de Gironcoli, S., Giacomazzi, L., Valant, M., Hemeryck, A., Blaise, P., Sklenard, B., Richard, N.

Year:

2019

Language:

english

File:

PDF, 285 KB

english, 2019

20

SiO2 in density functional theory and beyond

L. Martin-Samos, G. Bussi, A. Ruini, E. Molinari, M. J. Caldas

Journal:

physica status solidi (b)

Year:

2011

Language:

english

File:

PDF, 318 KB

english, 2011

21

Cathodoluminescence Characterization of Point Defects in Optical Fibers

Reghioua, Imene, GIRARD, Sylvain, Raine, Melanie, Alessi, Antonino, Di Francesca, Diego, Fanetti, Mattia, Martin-Samos, Layla, RICHARD, Nicolas, Valant, Matjaz, Boukenter, Aziz, OUERDANE, Youcef

Journal:

IEEE Transactions on Nuclear Science

Year:

2016

Language:

english

File:

PDF, 808 KB

english, 2016

22

Optical properties of silicon nanocrystallites in SiO2 matrix: Crystalline vs. amorphous case

Roberto Guerra, Ivan Marri, Rita Magri, Layla Martin-Samos, Olivia Pulci, Elena Degoli, Stefano Ossicini

Journal:

Superlattices and Microstructures

Year:

2009

Language:

english

File:

PDF, 1.34 MB

english, 2009

23

Neutron Irradiation Effects on the Structural Properties of KU1, KS-4V and I301 Silica Glasses

Leon, M., Giacomazzi, L., Girard, S., Richard, N., Martin, P., Martin-Samos, L., Ibarra, A., Boukenter, A., Ouerdane, Y.

Journal:

IEEE Transactions on Nuclear Science

Year:

2014

Language:

english

File:

PDF, 724 KB

english, 2014

24

matrix: Role of disorder and size

Guerra, Roberto, Marri, Ivan, Magri, Rita, Martin-Samos, Layla, Pulci, Olivia, Degoli, Elena, Ossicini, Stefano

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 900 KB

english, 2009

25

[IEEE 2013 14th European Conference on Radiation and Its Effects on Components and Systems (RADECS) - Oxford, United Kingdom (2013.9.23-2013.9.27)] 2013 14th European Conference on Radiation and Its Effects on Components and Systems (RADECS) - Coupled theoretical and experimental studies for the radiation hardening of silica-based optical fibers

Richard, N., Girard, S., Giacomazzi, L., Martin-Samos, L., Di Francesca, D., Marcandella, C., Alessi, A., Paillet, P., Agnello, S., Boukenter, A., Ouerdane, Y., Cannas, M., Boscaino, R.

Year:

2013

Language:

english

File:

PDF, 894 KB

english, 2013

26

Oxygen Self-Diffusion Mechanisms in Silica by First-Principles

Martin-Samos, Layla, Limoge, Yves, Crocombette, J.P., Roma, Guido, Richard, N.

Journal:

Defect and Diffusion Forum

Year:

2005

Language:

english

File:

PDF, 195 KB

english, 2005

27

Finding reaction pathways and transition states: r-ARTn and d-ARTn as an efficient and versatile alternative to string approaches

Jay, Antoine, Huet, Christophe, Salles, Nicolas, Gunde, Miha, Martin-Samos, Layla, Richard, Nicolas, Landa, Georges, Goiffon, Vincent, de Gironcoli, Stefano, Hemeryck, Anne, Mousseau, Normand

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 9.19 MB

2020

28

from first-principles calculations

Giacomazzi, Luigi, Martin-Samos, L., Boukenter, A., Ouerdane, Y., Girard, S., Richard, N.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 1.26 MB

english, 2014

29

[IEEE 2016 16th European Conference on Radiation and its Effects on Components and Systems (RADECS) - Bremen (2016.9.19-2016.9.23)] 2016 16th European Conference on Radiation and Its Effects on Components and Systems (RADECS) - Effect of irradiation temperature on the radiation induced attenuation of Ge-doped fibers

Alessi, A., Di Francesca, D., Girard, S., Agnello, S., Cannas, M., Reghioua, I., Martin-Samos, L., Marcandella, C., Richard, N., Paillet, P., Boukenter, A., Ouerdane, Y.

Year:

2016

Language:

english

File:

PDF, 532 KB

english, 2016

30

v-P2O5 micro-clustering in P-doped silica studied by a first-principles Raman investigation

Giacomazzi, Luigi, Martin-Samos, L., Alessi, A., Richard, N., Boukenter, A., Ouerdane, Y., Girard, S., Valant, M., De Gironcoli, S.

Journal:

Scientific Reports

Year:

2019

Language:

english

File:

PDF, 1.94 MB

english, 2019

31

SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation

Layla Martin-Samos, Giovanni Bussi

Journal:

Computer Physics Communications

Year:

2009

Language:

english

File:

PDF, 213 KB

english, 2009

32

Coupled Theoretical and Experimental Studies for the Radiation Hardening of Silica-Based Optical Fibers

Richard, N., Girard, S., Giacomazzi, L., Martin-Samos, L., Di Francesca, D., Marcandella, C., Alessi, A., Paillet, P., Agnello, S., Boukenter, A., Ouerdane, Y., Cannas, M., Boscaino, R.

Journal:

IEEE Transactions on Nuclear Science

Year:

2014

Language:

english

File:

PDF, 737 KB

english, 2014

33

Irradiation temperature influence on the in-situ measured radiation induced attenuation of Ge-doped fibers

Alessi, Antonino, Di Francesca, Diego, Girard, Sylvain, Agnello, Simone, Cannas, Marco, Reghioua, Imene, Martin-Samos, Layla, Marcandella, Claude, Richard, Nicolas, Paillet, Philippe, Boukenter, Aziz,

Journal:

IEEE Transactions on Nuclear Science

Year:

2016

Language:

english

File:

PDF, 782 KB

english, 2016

34

First principles study of oxygen-deficient centers in pure and Ge-doped silica

N. Richard, S. Girard, L. Martin-Samos, V. Cuny, A. Boukenter, Y. Ouerdane, J.-P. Meunier

Journal:

Journal of Non-Crystalline Solids

Year:

2011

Language:

english

File:

PDF, 552 KB

english, 2011

35

[IEEE 2016 16th European Conference on Radiation and its Effects on Components and Systems (RADECS) - Bremen (2016.9.19-2016.9.23)] 2016 16th European Conference on Radiation and Its Effects on Components and Systems (RADECS) - Investigation of point defects in silica-based optical fibers by cathodoluminescence

Reghioua, I., Girard, S., Raine, M., Alessi, A., Di Francesca, D., Fanetti, M., Martin-Samos, L., Richard, N., Valant, M., Boukenter, A., Ouerdane, Y.

Year:

2016

Language:

english

File:

PDF, 675 KB

english, 2016

36

from first principles

Martin-Samos, Layla, Bussi, Giovanni, Ruini, Alice, Molinari, Elisa, Caldas, Marília J.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 268 KB

english, 2010

37

Ge-doped silica nanoparticles: production and characterisation

Alessi, A., Fanetti, M., Agnello, S., Girard, S., Buscarino, G., Di Francesca, D., Reghioua, I., Messina, F., Cannas, M., Martin-Samos, L., Valant, M., Richard, N., Boukenter, A., Ouerdane, Y.

Journal:

Optical Materials Express

Year:

2016

Language:

english

File:

PDF, 1.02 MB

english, 2016

38

A comprehensive theoretical picture of E centers in silicon: From optical properties to vacancy-mediated dopant diffusion

Herrero-Saboya, G., Martin-Samos, L., Jay, A., Hemeryck, A., Richard, N.

Journal:

Journal of Applied Physics

Year:

2020

Language:

english

File:

PDF, 1.53 MB

english, 2020

39

Ab initio molecular dynamics simulations of oxygen-deficient centers in pure and Ge-doped silica glasses: Structure and optical properties

Y. Laudernet, N. Richard, S. Girard, L. Martin-Samos, A. Boukenter, Y. Ouerdane, J.-P. Meunier

Journal:

Journal of Non-Crystalline Solids

Year:

2006

Language:

english

File:

PDF, 217 KB

english, 2006

40

Simulations and Experiments

Girard, S., Richard, N., Ouerdane, Y., Origlio, G., Boukenter, A., Martin-Samos, L., Paillet, P., Meunier, J.-P., Baggio, J., Cannas, M., Boscaino, R.

Journal:

IEEE Transactions on Nuclear Science

Year:

2008

Language:

english

File:

PDF, 591 KB

english, 2008

41

surface

Bertelli, M., Löptien, P., Wenderoth, M., Rizzi, A., Ulbrich, R. G., Righi, M. C., Ferretti, A., Martin-Samos, L., Bertoni, C. M., Catellani, A.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 432 KB

english, 2009

42

First principle study of neutral and charged self-defects in amorphous SiO2

Nicolas Richard, Layla Martin-Samos, Guido Roma, Yves Limoge, Jean-Paul Crocombette

Journal:

Journal of Non-Crystalline Solids

Year:

2005

Language:

english

File:

PDF, 161 KB

english, 2005

43

Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car–Parrinello calculations

Varini, Nicola, Ceresoli, Davide, Martin-Samos, Layla, Girotto, Ivan, Cavazzoni, Carlo

Journal:

Computer Physics Communications

Year:

2013

Language:

english

File:

PDF, 322 KB

english, 2013

44

Ni-ions and γ-ray irradiated Silica-based Glasses characterized by Luminescence and Raman Spectroscopies

Alessi, A., Girard, S., Raine, M., Fanetti, M., Di Francesca, D., Martin-Samos, L., Reghioua, I., Gaillardin, M., Richard, N., Paillet, P., Valant, M., Boukenter, A., Ouerdane, Y.

Journal:

IEEE Transactions on Nuclear Science

Year:

2017

Language:

english

File:

PDF, 700 KB

english, 2017

45

[IEEE 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) - Udine, Italy (2019.9.4-2019.9.6)] 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) - Electronic and structural properties of interstitial titanium in crystalline silicon from first-principles simulations

Herrero-Saboya, Gabriela, Martin-Samos, Layla, Hemeryck, Anne, Rideau, Denis, Richard, Nicolas

Year:

2019

Language:

english

File:

PDF, 158 KB

english, 2019

46

Oxygen neutral defects in silica: Origin of the distribution of the formation energies

Martin-Samos, L, Limoge, Y, Richard, N, Crocombette, J. P, Roma, G, Anglada, E, Artacho, E

Journal:

EPL (Europhysics Letters)

Year:

2004

Language:

english

File:

PDF, 130 KB

english, 2004

47

Oxygen deficient centers in silica: optical properties within many-body perturbation theory

Richard, N, Martin-Samos, L, Girard, S, Ruini, A, Boukenter, A, Ouerdane, Y, Meunier, J-P

Journal:

Journal of Physics Condensed Matter

Year:

2013

Language:

english

File:

PDF, 880 KB

english, 2013

48

ChemInform Abstract: Structure-Property Relationships of Curved Aromatic Materials from First Principles

Zoppi, Laura, Martin-Samos, Layla, Baldridge, Kim K.

Journal:

Year:

2015

File:

PDF, 12 KB

2015

49

Optical absorption spectra of P defects in vitreous silica

Giacomazzi, Luigi, Martin-Samos, L., Alessi, A., Valant, M., Gunturu, Krishna Chaitanya, Boukenter, A., Ouerdane, Y., Girard, S., Richard, N.

Journal:

Optical Materials Express

Year:

2018

Language:

english

File:

PDF, 5.05 MB

english, 2018

50

Structure–Property Relationships of Curved Aromatic Materials from First Principles

Zoppi, Laura, Martin-Samos, Layla, Baldridge, Kim K.

Journal:

Accounts of Chemical Research

Year:

2014

Language:

english

File:

PDF, 9.85 MB

english, 2014

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