Guido ORI

Guido ORI

Chargé de Recherche, Chimie des Matériaux Inorganiques (DCMI)Guido.Ori@ipcms.unistra.fr
Tél: /Bureau: 2004

Recherches actuelles

La recherche de Guido ORI se concentre principalement sur l’application de techniques de modélisation atomique avancées (MD/MC, FPMD (BOMD, CPMD), MLIP), visant à une véritable capacité prédictive quantitative des structures, des liaisons chimiques, ainsi que des propriétés dynamiques et électroniques pour une large gamme de matériaux (verres, matériaux poreux et hybrides), dans le but d’une compréhension fondamentale et d’applications technologiques. Il a approfondi son expertise sur les vitrocéramiques multifonctionnelles à l’Imperial College de Londres dans le cadre du réseau d’excellence financé par l’UE sur les matériaux multifonctionnels basés sur la connaissance. Il a également travaillé sur les matériaux hybrides au laboratoire MACS de l’Université de Montpellier et au laboratoire international conjoint UMI CNRS-MIT « MultiScale Materials Science for Energy and Environment » au Massachusetts Institute of Technology.

Parcours universitaire

  • 2024.06.19 Habilitation à diriger des Recherches (HDR) entitled: “Quantitative predictive modeling of complex disordered and hybrid materials for memory and energy applications“, Strasbourg
  • 2014.12-present CNRS Researcher (CNCR), IPCMS UMR7504, Strasbourg
  • 2012.09-2014.11 Visiting Postdoctoral Researcher at MSE2 UMI CNRS-MIT, Cambridge (USA)
  • 2012.04-2013.08 Postdoctoral Researcher, MACS-ICG Laboratory, Montpellier (FRA)
  • 2011.05-2011.12 Postdoctoral Researcher (CDD), IPCMS, Strasbourg (FRA)
  • 2010.01-2011.04 Postdoctoral Researcher, University of Modena and Reggio Emilia (ITA)
  • 2008.04-2008.07 Ph.D. research collaboration, Imperial College of London EU-NoE-KMM- (UK)
  • 2007.01-2010.03 Ph.D. in Multiscale Modelling, Depart. of Materials and Envir. Eng., Univ. of Modena and RE (ITA)

Publications

[1]
F. Shuaib, G. Ori, P. Thomas, O. Masson, A. Bouzid, Multikernel similarity-based clustering of amorphous systems and machine-learned interatomic potentials by active learning, Journal of the American Ceramic Society 108 (2025) e20128. https://doi.org/10.1111/jace.20128.
[1]
F. Shuaib, A. Bouzid, R. Piotrowski, G. Delaizir, P.-M. Geffroy, D. Hamani, R. Raghvender, S.D.W. Wendji, C. Massobrio, M. Boero, G. Ori, P. Thomas, O. Masson, Atomic scale structure and dynamical properties of (TeO2)1-x-(Na2O)x glasses through first-principles modeling and XRD measurements., Physical Chemistry Chemical Physics 27 (2025) 17884–17899. https://doi.org/10.1039/d5cp01916h.
[1]
S.D. Wansi Wendji, R. Piotrowski, C. Massobrio, M. Boero, C. Tugène, F. Shuaib, D. Hamani, P. -m. Geffroy, P. Thomas, A. Bouzid, O. Masson, G. Delaizir, G. Ori, Enhanced structural description of sodium vanadium phosphate glasses: A combined experimental and molecular dynamics study, Journal of Non-Crystalline Solids 655 (2025) 123420. https://doi.org/10.1016/j.jnoncrysol.2025.123420.
[1]
S. Wendji, R. Piotrowski, A. Familiari, C. Massobrio, M. Boero, C. Tugene, F. Shuaib, D. Hamani, P. Geffroy, P. Thomas, A. Pedone, A. Bouzid, O. Masson, G. Delaizir, G. Ori, Structure, bonding and ionic mobility in Na-V-P-O glasses for energy storage applications, Chemical Communications 61 (2025) 10993–10996. https://doi.org/10.1039/d5cc00443h.

[1]
M. Barbalinardo, G. Ori, L. Lungaro, G. Caio, A. Migliori, D. Gentili, Direct Cationization of Citrate-Coated Gold and Silver Nanoparticles, Journal of Physical Chemistry C 128 (2024) 16220–16226. https://doi.org/10.1021/acs.jpcc.4c04931.
[1]
I. Bel-Hadj, M. Guerboub, A. Lambrecht, G. Ori, C. Massobrio, E. Martin, Thermal conductivity of crystalline Ge2Sb2Te5: lattice contribution and size effects in the cubic phase quantified by approach-to-equilibrium molecular dynamics, Journal of Physics D-Applied Physics 57 (2024) 235303. https://doi.org/10.1088/1361-6463/ad316b.
[1]
A. Lambrecht, G. Ori, C. Massobrio, M. Boero, E. Martin, ADynMat Consortium, Assessing the thermal conductivity of amorphous SiN by approach-to-equilibrium molecular dynamics, Journal of Chemical Physics 160 (2024) 094505. https://doi.org/10.1063/5.0193566.
[1]
C. Massobrio, I.A. Essomba, M. Boero, C. Diarra, M. Guerboub, K. Ishisone, A. Lambrecht, E. Martin, I. Morrot-Woisard, G. Ori, C. Tugene, S.D. Wansi Wendji, On the Actual Difference between the Nosé and the Nosé-Hoover Thermostats: A Critical Review of Canonical Temperature Control by Molecular Dynamics, Physica Status Solidi B-Basic Solid State Physics 261 (2024) 2300209. https://doi.org/10.1002/pssb.202300209.
[1]
I. Morrot-Woisard, E.K. Nguyen, N. Vukadinovic, M. Boero, Structural, electronic and dielectric properties of carbon nanotubes interacting with Co nanoclusters, Carbon Trends 17 (2024) 100410. https://doi.org/10.1016/j.cartre.2024.100410.
[1]
S.D. Wansi Wendji, C. Massobrio, M. Boero, C. Tugène, E. Levchenko, F. Shuaib, R. Piotrowski, D. Hamani, G. Delaizir, P.-M. Geffroy, P. Thomas, O. Masson, A. Bouzid, G. Ori, Quantitative assessment of the structure and bonding properties of 50VxOy-50P2O5 glass by classical and Born–Oppenheimer molecular dynamics, Journal of Non-Crystalline Solids 634 (2024) 122967. https://doi.org/https://doi.org/10.1016/j.jnoncrysol.2024.122967.

[1]
C.O. Diarra, M. Boero, E. Steveler, T. Heiser, E. Martin, Exciton diffusion in poly(3-hexylthiophene) by first-principles molecular dynamics., Physical Chemistry Chemical Physics 25 (2023) 15539–15546. https://doi.org/10.1039/d3cp00533j.
[1]
M. Guerboub, S.D. Wansi Wendji, C. Massobrio, A. Bouzid, M. Boero, G. Ori, E. Martin, Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5., Journal of Chemical Physics 158 (2023) 084504. https://doi.org/10.1063/5.0139590.
[1]
P. Lawes, M. Boero, R. Barhoumi, S. Klyatskaya, M. Ruben, J.-P. Bucher, Hierarchical Self-Assembly and Conformation of Tb Double-Decker Molecular Magnets: Experiment and Molecular Dynamics, Nanomaterials 13 (2023) 2232. https://doi.org/10.3390/nano13152232.
[1]
T.-L. Pham, W.I. Choi, A. Shafique, H.J. Kim, M. Shim, K. Min, W.-J. Son, I. Jang, D.S. Kim, M. Boero, C. Massobrio, G. Ori, H.S. Lee, Y.-H. Shin, Structural-Stability Study of Antiperovskite Na3OCl for Na-Rich Solid Electrolyte, Physical Review Applied 19 (2023) 034004. https://doi.org/10.1103/PhysRevApplied.19.034004.
[1]
T.-L. Pham, M. Guerboub, A. Bouzid, M. Boero, C. Massobrio, Y.-H. Shin, G. Ori, Unveiling the structure and ion dynamics of amorphous Na3-xOHxCl antiperovskite electrolytes by first-principles molecular dynamics, Journal of Materials Chemistry A 11 (2023) 22922–22940. https://doi.org/10.1039/d3ta01373a.
[1]
A. Sato, M. Shoji, N. Watanabe, M. Boero, Y. Shigeta, M. Umemura, Origin of Homochirality in Amino Acids Induced by Lyman-alpha Irradiation in the Early Stage of the Milky Way., Astrobiology 23 (2023) 1019–1026. https://doi.org/10.1089/ast.2022.0140.
[1]
M. Shoji, Y. Kitazawa, A. Sato, N. Watanabe, M. Boero, Y. Shigeta, M. Umemura, Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids., Journal of Physical Chemistry Letters 14 (2023) 3243–3248. https://doi.org/10.1021/acs.jpclett.2c03862.
[1]
N. Watanabe, Y. Hori, M. Shoji, M. Boero, Y. Shigeta, Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory., Chirality (2023) 1–7. https://doi.org/10.1002/chir.23573.
[1]
N. Watanabe, M. Shoji, K. Miyagawa, Y. Hori, M. Boero, M. Umemura, Y. Shigeta, Enantioselective amino acid interactions in solution, Physical Chemistry Chemical Physics 25 (2023) 15023–15029. https://doi.org/10.1039/d3cp00278k.

[1]
M. Boero, K.M. Bui, K. Shiraishi, K. Ishisone, Y. Kangawa, A. Oshiyama, An atomistic insight into reactions and free-energy profiles of NH3 and Ga on GaN surfaces during the epitaxial growth, Applied Surface Science 599 (2022) 153935. https://doi.org/10.1016/j.apsusc.2022.153935.
[1]
M. Boero, F. Imoto, A. Oshiyama, Atomistic insight into the initial stage of graphene formation on SiC(0001) surfaces, Physical Review Materials 6 (2022) 093403. https://doi.org/10.1103/PhysRevMaterials.6.093403.
[1]
C. Burel, O. Ibrahim, E. Marino, H. Bharti, C.B. Murray, B. Donnio, Z. Fakhraai, R. Dreyfus, Tunable Plasmonic Microcapsules with Embedded Noble Metal Nanoparticles for Optical Microsensing, ACS Applied Nano Materials 5 (2022) 2828–2838. https://doi.org/10.1021/acsanm.1c04542.
[1]
D. Gentili, G. Ori, Reversible assembly of nanoparticles: theory, strategies and computational simulations., Nanoscale 14 (2022) 14385–14432. https://doi.org/10.1039/d2nr02640f.
[1]
K. Ishisone, G. Ori, M. Boero, Structural, dynamical, and electronic properties of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide., Physical Chemistry Chemical Physics : PCCP 24 (2022) 9597–9607. https://doi.org/10.1039/d2cp00741j.
[1]
A. Lambrecht, C. Massobrio, M. Boero, G. Ori, E. Martin, Atomic structure of amorphous SiN: Combining Car-Parrinello and Born-Oppenheimer first-principles molecular dynamics, Computational Materials Science 211 (2022) 111555. https://doi.org/10.1016/j.commatsci.2022.111555.
[1]
E. Martin, G. Ori, T.-Q. Duong, M. Boero, C. Massobrio, Thermal conductivity of amorphous SiO2 by first-principles molecular dynamics, Journal of Non-Crystalline Solids 581 (2022) 121434. https://doi.org/10.1016/j.jnoncrysol.2022.121434.
[1]
E. Martin, I.B. Amiehe Essomba, K. Ishisone, M. Boero, G. Ori, C. Massobrio, Impact of Dispersion Force Schemes on Liquid Systems: Comparing Efficiency and Drawbacks for Well-Targeted Test Cases, Molecules 27 (2022). https://doi.org/10.3390/molecules27249034.
[1]
C. Massobrio, The Structure of Amorphous Materials using Molecular Dynamics, IOP Publishing, 2022. https://dx.doi.org/10.1088/978-0-7503-2436-6.
[1]
F. Omeis, Z. Boubegtiten-Fezoua, A.F.S. Seica, R. Bernard, M.H. Iqbal, N. Javahiraly, R.M.A. Vergauwe, H. Majjad, F. Boulmedais, D. Moss, P. Hellwig, Plasmonic Resonant Nanoantennas Induce Changes in the Shape and the Intensity of Infrared Spectra of Phospholipids, Molecules 27 (2022) 62. https://doi.org/10.3390/molecules27010062.
[1]
F. Payet, C. Bouillet, F. Leroux, C. Leuvrey, P. Rabu, F. Schosseler, C. Taviot-Guého, G. Rogez, Fast and efficient shear-force assisted production of covalently functionalized oxide nanosheets, Journal of Colloid and Interface Science 607 (2022) 621–632. https://doi.org/10.1016/j.jcis.2021.08.213.
[1]
J.-D. Peltier, B. Heinrich, B. Donnio, O.A. Ibraikulov, T. Heiser, N. Leclerc, J. Rault-Berthelot, C. Poriel, Dispiroacridine-indacenobisthiophene positional isomers: impact of the bridge on the physicochemical properties, Materials Chemistry Frontiers 6 (2022) 225–236. https://doi.org/10.1039/d1qm01393a.
[1]
F. Roulland, G. Roseau, A.P. Corredor, L. Wendling, G. Krieger, C. Lefèvre, M. Trassin, G. Pourroy, N. Viart, Promoting the magnetic exchanges in PLD deposited strained films of FeV2O4 thin films, Materials Chemistry and Physics 276 (2022) 125360. https://doi.org/10.1016/j.matchemphys.2021.125360.
[1]
M. Shoji, N. Watanabe, Y. Hori, K. Furuya, M. Umemura, M. Boero, Y. Shigeta, Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses, Astrobiology 22 (2022) 1129–1142. https://doi.org/10.1089/ast.2022.0011.
[1]
M. Shoji, T. Murakawa, S. Nakanishi, M. Boero, Y. Shigeta, H. Hayashi, T. Okajima, Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase, Chemical Science 13 (2022) 10923–10938. https://doi.org/10.1039/d2sc01356h.
[1]
Q. Wang, S. Santos, C.A. Urbina-Blanco, W. Zhou, Y. Yang, M. Marinova, S. Heyte, T.-R. Joelle, O. Ersen, W. Baaziz, O. Safonova V., M. Saeys, V.V. Ordomsky, Ru(III) single site solid micellar catalyst for selective aqueous phase hydrogenation of carbonyl groups in biomass-derived compounds, Applied Catalysis B-Environmental 300 (2022) 120730. https://doi.org/10.1016/j.apcatb.2021.120730.

[1]
A. Bouzid, T.-L. Pham, Z. Chaker, M. Boero, C. Massobrio, Y.-H. Shin, G. Ori, Quantitative assessment of the structure of Ge20Te73I7 chalcohalide glass by first-principles molecular dynamics, Physical Review B 103 (2021) 094204. https://doi.org/10.1103/PhysRevB.103.094204.
[1]
T.-Q. Duong, A. Bouzid, C. Massobrio, G. Ori, M. Boero, E. Martin, First-principles thermal transport in amorphous Ge2Sb2Te5 at the nanoscale, RSC Advances 11 (2021) 10747–10752. https://doi.org/10.1039/d0ra10408f.
[1]
S. Le Roux, G. Ori, S. Bellemin-Laponnaz, M. Boero, Tridentate complexes of group 4 bearing bis-aryloxide N-heterocyclic carbene ligand: Structure, spin density and charge states, Chemical Physics Letters 781 (2021) 138888. https://doi.org/10.1016/j.cplett.2021.138888.
[1]
K. Mishima, M. Shoji, Y. Umena, M. Boero, Y. Shigeta, Estimation of the relative contributions to the electronic energy transfer rates based on Förster theory: The case of C-phycocyanin chromophores, Biophysics and Physicobiology 18 (2021) 196–214. https://doi.org/10.2142/biophysico.bppb-v18.021.
[1]
F. Pietrucci, M. Boero, W. Andreoni, How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations, Chemical Science 12 (2021) 2979–2985. https://doi.org/10.1039/d0sc06204a.

[1]
K.M. Bui, M. Boero, K. Shiraishi, A. Oshiyama, A two-dimensional liquid-like phase on Ga-rich GaN (0001) surfaces evidenced by first principles molecular dynamics, in: Japanese Journal of Applied Physics, 2020: p. SGGK04. https://doi.org/10.7567/1347-4065/ab650b.
[1]
J. Du, J.P. Rino, C. Massobrio, A.N. Cormack, Challenges and opportunities of atomistic simulations for glass and amorphous materials, Journal of Non-Crystalline Solids 547 (2020) 120270. https://doi.org/10.1016/j.jnoncrysol.2020.120270.
[1]
T.-Q. Duong, C. Massobrio, G. Ori, M. Boero, E. Martin, Thermal resistance of an interfacial molecular layer by first-principles molecular dynamics, Journal of Chemical Physics 153 (2020) 074704. https://doi.org/10.1063/5.0014232.
[1]
T.-Q. Duong, C. Massobrio, M. Boero, G. Ori, E. Martin, Heat transport in disordered network forming materials: Size effects and existence of propagative modes, Computational Materials Science 177 (2020) 109607. https://doi.org/10.1016/j.commatsci.2020.109607.
[1]
I.B.A. Essomba, C. Massobrio, M. Boero, G. Ori, Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels, in: E. Levchenko, Y. Dappe, G. Ori (Eds.), THEORY AND SIMULATION IN PHYSICS FOR MATERIALS APPLICATIONS: CUTTING-EDGE TECHNIQUES IN THEORETICAL AND COMPUTATIONAL MATERIALS SCIENCE / Edited by E.V. Levchenko..., 2020: pp. 23–37. 10.1007/978-3-030-37790-8_2.
[1]
E.V. Levchenko, Y.J. Dappe, G. Ori, Preface, in: E. Levchenko, Y. Dappe, G. Ori (Eds.), THEORY AND SIMULATION IN PHYSICS FOR MATERIALS APPLICATIONS: CUTTING-EDGE TECHNIQUES IN THEORETICAL AND COMPUTATIONAL MATERIALS SCIENCE / Edited by Y.J. Dappe et G. Ori, 2020: p. V–V. 10.1007/978-3-030-37790-8.
[1]
C. Massobrio, A. Bouzid, M. Boero, G. Ori, E. Martin, S. Le Roux, Chalcogenide glasses for innovation in applied science: fundamental issues and new insights, Journal of Physics D-Applied Physics 53 (2020) 033002. https://doi.org/10.1088/1361-6463/ab48a4.
[1]
C. Massobrio, M. Boero, S. Le Roux, G. Ori, A. Bouzid, E. Martin, Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics, in: E. Levchenko, Y. Dappe, G. Ori (Eds.), THEORY AND SIMULATION IN PHYSICS FOR MATERIALS APPLICATIONS: CUTTING-EDGE TECHNIQUES IN THEORETICAL AND COMPUTATIONAL MATERIALS SCIENCE / SCIENCE / Edited by E.V. Levchenko..., 2020: pp. 3–21. 10.1007/978-3-030-37790-8_1.
[1]
K. Mishima, M. Shoji, Y. Umena, M. Boero, Y. Shigeta, Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process, Bulletin of the Chemical Society of Japan 93 (2020) 1509–1519. https://doi.org/10.1246/bcsj.20200187.
[1]
A. Oshiyama, K.M. Bui, M. Boero, Y. Kangawa, K. Shiraishi, Computics Approach toward Clarification of Atomic Reactions during Epitaxial Growth of GaN, in: 2020 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES (SISPAD 2020), IEEE, 2020: pp. 11–14.
[1]
M. Shoji, Y. Abe, M. Boero, Y. Shigeta, Y. Nishiya, Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase, Physical Chemistry Chemical Physics 22 (2020) 16552–16561. https://doi.org/10.1039/d0cp01679a.
[1]
M. Shoji, T. Murakawa, M. Boero, Y. Shigeta, H. Hayashi, T. Okajima, Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase, RSC Advances 10 (2020) 38631–38639. https://doi.org/10.1039/d0ra06365g.
[1]
P.L. Silvestrelli, E. Martin, M. Boero, A. Bouzid, G. Ori, C. Massobrio, Atomic Structure of Glassy GeTe4 as a Playground to Assess the Performances of Density Functional Schemes Accounting for Dispersion Forces, Journal of Physical Chemistry B 124 (2020) 11273–11279. https://doi.org/10.1021/acs.jpcb.0c08628.

[1]
R. Barhoumi, A. Amokrane, S. Klyatskaya, M. Boero, M. Ruben, J.-P. Bucher, Screening the 4f-electron spin of TbPc2 single-molecule magnets on metal substrates by ligand channeling, Nanoscale 11 (2019) 21167–21179. https://doi.org/10.1039/c9nr05873g.
[1]
T.-Q. Duong, C. Massobrio, G. Ori, M. Boero, E. Martin, Thermal conductivity and transport modes in glassy GeTe4 by first-principles molecular dynamics, Physical Review Materials 3 (2019) 105401. https://doi.org/10.1103/PhysRevMaterials.3.105401.
[1]
M. Hatakeyama, K. Koizurni, M. Boero, K. Nobusada, H. Hori, T. Misonou, T. Kobayashi, S. Nakamura, Unique Structural Relaxations and Molecular Conformations of Porphyra-334 at the Excited State, Journal of Physical Chemistry B 123 (2019) 7649–7656. https://doi.org/10.1021/acs.jpcb.9b03744.
[1]
K. Koizumi, K. Nobusada, M. Boero, Hydrogen storage mechanism and diffusion in metal-organic frameworks, Physical Chemistry Chemical Physics 21 (2019) 7756–7764. https://doi.org/10.1039/c8cp07467d.
[1]
G. Ori, A. Bouzid, E. Martin, C. Massobrio, S. Le Roux, M. Boero, Chalcogenide glasses as a playground for the application of first-principles molecular dynamics to disordered materials, Solid State Sciences 95 (2019) 105925. https://doi.org/10.1016/j.solidstatesciences.2019.06.014.
[1]
R. Tuerhong, M. Boero, J.-P. Bucher, Molecular attachment to a microscope tip: inelastic tunneling, Kondo screening, and thermopower, Beilstein Journal of Nanotechnology 10 (2019) 1243–1250. https://doi.org/10.3762/bjnano.10.124.
[1]
H. Yoshida, K. Koizumi, M. Boero, M. Ehara, S. Misumi, A. Matsumoto, Y. Kuzuhara, T. Sato, J. Ohyama, M. Machida, High Turnover Frequency CO-NO Reactions over Rh Overlayer Catalysts: A Comparative Study Using Rh Nanoparticles, Journal of Physical Chemistry C 123 (2019) 6080–6089. https://doi.org/10.1021/acs.jpcc.9b00383.

[1]
W. Cai, L. Abella, J. Zhuang, X. Zhang, L. Feng, Y. Wang, R. Morales-Martinez, R. Esper, M. Boero, A. Metta-Magana, A. Rodriguez-Fortea, J.M. Poblet, L. Echegoyen, N. Chen, Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@C-1(17418)-C-76, U@C-1(28324)-C-80, and Th@C-1(28324)-C-80: Low-Symmetry Cage Selection Directed by a Tetravalent Ion, Journal of the American Chemical Society 140 (2018) 18039–18050. https://doi.org/10.1021/jacs.8b10435.
[1]
Z. Chaker, G. Ori, M. Boero, C. Massobrio, E. Furet, A. Bouzid, First-principles study of the atomic structure of glassy Ga10Ge15Te75, Journal of Non-Crystalline Solids 498 (2018) 338–344. https://doi.org/10.1016/j.jnonaysol.2018.03.039.
[1]
Z. Chaker, G. Ori, C. Tugène, S. Le Roux, M. Boero, C. Massobrio, E. Martin, A. Bouzid, The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4, Journal of Non-Crystalline Solids 499 (2018) 167–172. https://doi.org/10.1016/j.jnoncrysol.2018.07.012.
[1]
Z. Chaker, A. Bouzid, B. Coasne, C. Massobrio, M. Boero, G. Ori, The structure and dipolar properties of CO2 adsorbed in a porous glassy chalcogel: Insights from first-principles molecular dynamics, Journal of Non-Crystalline Solids 498 (2018) 288–293. https://doi.org/10.1016/j.jnoncrysol.2018.06.031.
[1]
G. Cotin, C. Kiefer, F. Perton, M. Boero, B. Özdamar, A. Bouzid, G. Ori, C. Massobrio, D. Begin, B. Pichon, D. Mertz, S. Bégin-Colin, Evaluating the Critical Roles of Precursor Nature and Water Content When Tailoring Magnetic Nanoparticles for Specific Applications, ACS Appl. Nano Mater. 1 (2018) 4306–4316. https://doi.org/10.1021/acsanm.8b01123.
[1]
V. Iannuccelli, E. Maretti, A. Bellini, D. Malferrari, G. Ori, M. Montorsi, M. Bondi, E. Truzzi, E. Leo, Organo-modified bentonite for gentamicin topical application: Interlayer structure and in vivo skin permeation, Applied Clay Science 158 (2018) 158–168. https://doi.org/10.1016/j.clay.2018.03.029.
[1]
K. Koizumi, H. Yoshida, M. Boero, K. Tamai, S. Hosokawa, T. Tanaka, K. Nobusada, M. Machida, A detailed insight into the catalytic reduction of NO operated by Cr-Cu nanostructures embedded in a CeO2 surface, Physical Chemistry Chemical Physics 20 (2018) 25592--25601. https://doi.org/10.1039/c8cp04314k.
[1]
A. Kromik, E.V. Levchenko, C. Massobrio, A.V. Evteev, Diffusion in Ni–Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling, Advanced Theory and Simulations 1 (2018) 1800109. https://doi.org/10.1002/adts.201800109.
[1]
E. Martin, P.L. Palla, F. Cleri, A. Bouzid, G. Ori, S. Le Roux, M. Boero, C. Massobrio, On the occurrence of size effects in the calculation of thermal conductivity by first-principles molecular dynamics: The case of glassy GeTe4, Journal of Non-Crystalline Solids 498 (2018) 190–193. https://doi.org/10.1016/j.jnoncrysol.2018.05.014.
[1]
C. Massobrio, E. Martin, Z. Chaker, M. Boero, A. Bouzid, S. Le Roux, G. Ori, Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides, Frontiers in Materials 5 (2018). https://doi.org/10.3389/fmats.2018.00078.
[1]
B. Ozdamar, A. Bouzid, G. Ori, C. Massobrio, M. Boero, First-Principles Study of Dissociation Processes for the Synthesis of Fe and Co Oxide Nanoparticles, Journal of Chemical Theory and Computation 14 (2018) 225–235. https://doi.org/10.1021/acs.jctc.7b00869.

[1]
A. Amokrane, S. Klyatskaya, M. Boero, M. Ruben, J.-P. Bucher, Role of pi-Radicals in the Spin Connectivity of Clusters and Networks of Tb Double-Decker Single Molecule Magnets, ACS Nano 11 (2017) 10750–10760. https://doi.org/10.1021/acsnano.7b05804.
[1]
A. Bouzid, H. Zaoui, P.L. Palla, G. Ori, M. Boero, C. Massobrio, F. Clerib, E. Lampin, Thermal conductivity of glassy GeTe4 by first-principles molecular dynamics, Physical Chemistry Chemical Physics 19 (2017) 9729–9732. https://doi.org/10.1039/c7cp01063j.
[1]
A. Bouzid, G. Ori, M. Boero, E. Lampin, C. Massobrio, Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics, Physical Review B 96 (2017) 224204. https://doi.org/10.1103/PhysRevB.96.224204.
[1]
G.-L. Chai, M. Boero, Z. Hou, K. Terakura, W. Cheng, Indirect Four-Electron Oxygen Reduction Reaction on Carbon Materials Catalysts in Acidic Solutions, ACS Catalysis 7 (2017) 7908–7916. https://doi.org/10.1021/acscatal.7b02548.
[1]
Z. Chaker, G. Ori, M. Boero, C. Massobrio, The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics, Beilstein Journal of Nanotechnology 8 (2017) 857–860. https://doi.org/10.3762/bjnano.8.86.
[1]
Q. Evrard, Z. Chaker, M. Roger, C.M. Sevrain, E. Delahaye, M. Gallart, P. Gilliot, C. Leuvrey, J.-M. Rueff, P. Rabu, C. Massobrio, M. Boero, A. Pautrat, P.-A. Jaffrès, G. Ori, G. Rogez, Layered Simple Hydroxides Functionalized by Fluorene-Phosphonic Acids: Synthesis, Interface Theoretical Insights, and Magnetoelectric Effect, Advanced Functional Materials 27 (2017) 1703576. https://doi.org/10.1002/adfm.201703576.
[1]
D. Gentili, G. Ori, L. Ortolani, V. Morandi, M. Cavallini, Cooperative and Reversible Anisotropic Assembly of Gold Nanoparticles by Modulation of Noncovalent Interparticle Interactions, ChemNanoMat 3 (2017) 874–878. https://doi.org/10.1002/cnma.201700212.
[1]
F. Imoto, J.-I. Iwata, M. Boero, A. Oshiyama, Microscopic Mechanisms of Initial Formation Process of Graphene on SiC(0001) Surfaces: Selective Si Desorption from Step Edges, Journal of Physical Chemistry C 121 (2017) 5041–5049. https://doi.org/10.1021/acs.jpcc.6b11985.
[1]
K. Koizumi, K. Nobusada, M. Boero, Simple but Efficient Method for Inhibiting Sintering and Aggregation of Catalytic Pt Nanoclusters on Metal-Oxide Supports, Chemistry-a European Journal 23 (2017) 1531–1538. https://doi.org/10.1002/chem.201604188.
[1]
K. Koizumi, M. Hatakeyama, M. Boero, K. Nobusada, H. Hori, T. Misonou, S. Nakamura, How seaweeds release the excess energy from sunlight to surrounding sea water, Physical Chemistry Chemical Physics 19 (2017) 15745–15753. https://doi.org/10.1039/c7cp02699d.
[1]
K. Koizumi, K. Nobusada, M. Boero, An atomic-level insight into the basic mechanism responsible for the enhancement of the catalytic oxidation of carbon monoxide on a Cu/CeO2 surface, Physical Chemistry Chemical Physics 19 (2017) 3498–3505. https://doi.org/10.1039/c6cp05957k.
[1]
E. Lampin, A. Bouzid, G. Ori, M. Boero, C. Massobrio, Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2, Journal of Chemical Physics 147 (2017) 044504. https://doi.org/10.1063/1.4986166.
[1]
H. Li, Y.-I. Matsushita, M. Boero, A. Oshiyama, First-Principles Calculations That Clarify Energetics and Reactions of Oxygen Adsorption and Carbon Desorption on 4H-SiC (11(2)over-bar0) Surface, Journal of Physical Chemistry C 121 (2017) 3920–3928. https://doi.org/10.1021/acs.jpcc.6b11942.

[1]
A. Bouzid, K.J. Pizzey, A. Zeidler, G. Ori, M. Boero, C. Massobrio, S. Klotz, H.E. Fischer, C.L. Bull, P.S. Salmon, Pressure-induced structural changes in the network-forming isostatic glass GeSe4: An investigation by neutron diffraction and first-principles molecular dynamics, Physical Review B 93 (2016) 014202. https://doi.org/10.1103/PhysRevB.93.014202.
[1]
K. Koizumi, K. Nobusada, M. Boero, The absence of a gap state and enhancement of the Mars-van Krevelen reaction on oxygen defective Cu/CeO2 surfaces, Physical Chemistry Chemical Physics 18 (2016) 20708–20712. https://doi.org/10.1039/c6cp03880h.
[1]
K. Koizumi, K. Nobusada, M. Boero, Reducing the Cost and Preserving the Reactivity in Noble-Metal-Based Catalysts: Oxidation of CO by Pt and Al–Pt Alloy Clusters Supported on Graphene, Chemistry-a European Journal 22 (2016) 5181–5188. https://doi.org/10.1002/chem.201504379.
[1]
S. Le Roux, A. Bouzid, K.Y. Kim, S. Han, A. Zeidler, P.S. Salmon, C. Massobrio, Structure of amorphous GeSe9 by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects, Journal of Chemical Physics 145 (2016) 084502. https://doi.org/10.1063/1.4961265.
[1]
G. Ori, C. Massobrio, A. Pradel, M. Ribes, B. Coasne, Nanoporous chalcogenides for adsorption and gas separation, Physical Chemistry Chemistry Physics 18 (2016) 13449–13458. https://doi.org/10.1039/c6cp00467a.
[1]
B. Özdamar, C. Massobrio, M. Boero, Stability and Destabilization Processes in the Formation of Ferrocene-Based Metal-Organic Molecule-Metal Nano-Junctions, Journal of Physical Chemistry C 120 (2016) 13825–13830. https://doi.org/10.1021/acs.jpcc.6b04149.
[1]
K. Voltz, J. Léonard, P.T. Touceda, J. Conyard, Z. Chaker, A. Dejaegere, J. Godet, Y. Mély, S. Haacke, R.H. Stote, Quantitative sampling of conformational heterogeneity of a DNA hairpin using molecular dynamics simulations and ultrafast fluorescence spectroscopy, Nucleic Acids Research 44 (2016) 3408–3419. https://doi.org/10.1093/nar/gkw077.

[1]
T. Baba, M. Boero, K. Kamiya, H. Ando, S. Negoro, M. Nakano, Y. Shigeta, Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes, Physical Chemistry Chemical Physics 17 (2015) 4492–4504. https://doi.org/10.1039/c4cp04419c.
[1]
M. Boero, A. Bouzid, S. Le Roux, B. Ozdamar, C. Massobrio, Firts-principles molecular dynamics methods: an overview, in: Molecular Dynamics Simulations of Disordered Materials : From Network Glasses to Phase-Change Memory Alloys, 2015: pp. 33–55. https://link.springer.com/chapter/10.1007/978-3-319-15675-0_2.
[1]
A. Bouzid, S. Gabardi, C. Massobrio, M. Boero, M. Bernasconi, First-principles study of amorphous Ga4Sb6Te3 phase-change alloys, Physical Review B 91 (2015) 184201 /p.1–9. https://doi.org/10.1103/PhysRevB.91.184201.
[1]
A. Bouzid, C. Massobrio, M. Boero, G. Ori, K. Sykina, E. Furet, Role of the van der Waals interactions and impact of the exchange-correlation functional in determining the structure of glassy GeTe4, Physical Review B 92 (2015) 134208. https://doi.org/10.1103/PhysRevB.92.134208.
[1]
A. Bouzid, S. Le Roux, G. Ori, M. Boero, C. Massobrio, Origin of structural analogies and differences between the atomic structures of GeSe4 and GeS4 glasses: A first principles study, Journal of Chemical Physics 143 (2015) 034504 /p. 1–12. https://doi.org/10.1063/1.4926830.
[1]
A. Bouzid, S. Le Roux, G. Ori, C. Tugène, M. Boero, C. Massobrio, First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements, in: Molecular Dynamics Simulations of Disordered Materials : From Network Glasses to Phase-Change Memory Alloys, 2015. https://link.springer.com/chapter/10.1007/978-3-319-15675-0_12.
[1]
T. Ikeda, M. Boero, Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions, Journal of Chemical Physics 143 (2015) 194510. https://doi.org/10.1063/1.4935932.
[1]
K. Koizumi, K. Nobusada, M. Boero, Reaction Pathway and Free Energy Landscape of Catalytic Oxidation of Carbon Monoxide Operated by a Novel Supported Gold-Copper Alloy Cluster, Journal of Physical Chemistry C 119 (2015) 15421–15427. https://doi.org/10.1021/acs.jpcc.5b04223.
[1]
K. Koizumi, K. Nobusada, M. Boero, Theoretical Design of a Novel Copper Doped Gold Cluster supported on Graphene Utilizing ab initio Molecular Dynamics Simulations, in: Simos, TE and Kalogiratou, Z and Monovasilis, T (Ed.), AIP Conference Proceedings, AMER INST PHYSICS, 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA, 2015: p. 090055. https://doi.org/10.1063/1.4938863.
[1]
C. Massobrio, J. Du, M. Bernasconi, P.S. Salmon, Molecular dynamics simulations of disordered materials : from network glasses to phase-change memory alloys, 2015. https://link.springer.com/book/10.1007/978-3-319-15675-0?page=1#toc.
[1]
B. Ozdamar, M. Boero, C. Massobrio, D. Felder-Flesch, S. Le Roux, Exohedral M-C-60 and M-2-C-60 (M = Pt, Pd) systems as tunable-gap building blocks for nanoarchitecture and nanocatalysis, Journal of Chemical Physics 143 (2015) 114308. https://doi.org/10.1063/1.4930264.
[1]
G. Ori, C. Massobrio, A. Pradel, M. Ribes, B. Coasne, Structure and Dynamics of Ionic Liquids Confined in Amorphous Porous Chalcogenides, Langmuir 31 (2015) 6742–6751. https://doi.org/10.1021/acs.langmuir.5b00982.
[1]
G. Ori, C. Massobrio, A. Bouzid, B. Coasne, Molecular Modeling of Glassy Surfaces, in: Molecular Dynamics Simulations of Disordered Materials : From Network Glasses to Phase-Change Memory Alloys, 2015: pp. 345–365. https://link.springer.com/chapter/10.1007/978-3-319-15675-0_13.

[1]
D.M. Djimbi, S. Le Roux, C. Massobrio, M. Boero, Metal-organic molecule-metal nano-junctions: a close contact between first-principles simulations and experiments, Journal of Physics-Condensed Matter 26 (2014) 104206. https://doi.org/10.1088/0953-8984/26/10/104206.
[1]
K. Kamiya, T. Baba, M. Boero, T. Matsui, S. Negoro, Y. Shigeta, Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds, Journal of Physical Chemistry Letters 5 (2014) 1210–1216. https://doi.org/10.1021/jz500323y.
[1]
S. Kezilebieke, A. Amokrane, M. Boero, S. Clair, M. Abel, J.-P. Bucher, Steric and electronic selectivity in the synthesis of Fe-1,2,4,5-tetracyanobenzene (TCNB) complexes on Au(111): From topological confinement to bond formation, Nano Research 7 (2014) 888–897. https://doi.org/10.1007/s12274-014-0450-y.
[1]
G. Ori, C. Massobrio, A. Bouzid, M. Boero, B. Coasne, Surface of glassy GeS2: A model based on a first-principles approach, Physical Review B 90 (2014) 045423 /p.1–10. https://doi.org/10.1103/PhysRevB.90.045423.
[1]
M. Oshikiri, J. Ye, M. Boero, The Role of Ni-Based Cocatalyst in Inhomogeneous RVO4 Photocatalyst Systems (R = Y, Gd), Journal of Physical Chemistry C 118 (2014) 12845–12854. https://doi.org/10.1021/jp502099v.
[1]
M. Oshikiri, J. Ye, M. Boero, Inhomogeneous RVO4 Photocatalyst Systems (R = V. Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu), Journal of Physical Chemistry C 118 (2014) 8331–8341. https://doi.org/10.1021/jp410565e.
[1]
K. Wezka, A. Bouzid, K.J. Pizzey, P.S. Salmon, A. Zeidler, S. Klotz, H.E. Fischer, C.L. Bull, M.G. Tucker, M. Boero, S. Le Roux, C. Tugène, C. Massobrio, Density-driven defect-mediated network collapse of GeSe2 glass, Physical Review B 90 (2014) 054206 /p.1–9. https://doi.org/10.1103/PhysRevB.90.054206.
[1]
F. Yang, C. Massobrio, M. Boero, Tuning Magnetic Properties with Pressure in Hybrid Organic-Inorganic Materials: The Case of Copper Hydroxide Acetate, Journal of Physical Chemistry C 118 (2014) 18700–18705. https://doi.org/10.1021/jp503489g.

[1]
M. Bauchy, M. Micoulaut, M. Boero, C. Massobrio, Compositional Thresholds and Anomalies in Connection with Stiffness Transitions in Network Glasses, Physical Review Letters 110 (2013) 165501. https://doi.org/10.1103/PhysRevLett.110.165501.
[1]
M. Celino, S. Le Roux, G. Ori, B. Coasne, A. Bouzid, M. Boero, C. Massobrio, First-principles molecular dynamics study of glassy GeS2: Atomic structure and bonding properties, Physical Review B 88 (2013) 174201. https://doi.org/10.1103/PhysRevB.88.174201.
[1]
K. Koizumi, M. Boero, Y. Shigeta, A. Oshiyama, Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene, Journal of Physical Chemistry Letters 4 (2013) 1592–1596. https://doi.org/10.1021/jz400666h.
[1]
S. Le Roux, A. Bouzid, M. Boero, C. Massobrio, The structure of liquid GeSe revisited: A first principles molecular dynamics study, Journal of Chemical Physics 138 (2013) 174505. https://doi.org/10.1063/1.4803115.
[1]
C. Massobrio, D.M. Djimbi, M. Matsubara, R. Scipioni, M. Boero, Stability of Ge12C48 and Ge20C40 heterofullerenes: A first principles molecular dynamics study, Chemical Physics Letters 556 (2013) 163–167. https://doi.org/10.1016/j.cplett.2012.11.033.
[1]
M. Micoulaut, A. Kachmar, M. Bauchy, S. Le Roux, C. Massobrio, M. Boero, Structure, topology, rings, and vibrational and electronic properties of GexSe1-x glasses across the rigidity transition: A numerical study, Physical Review B 88 (2013) 054203. https://doi.org/10.1103/PhysRevB.88.054203.
[1]
V. Rojas-Cervellera, A. Ardevol, M. Boero, A. Planas, C. Rovira, Formation of a Covalent Glycosyl-Enzyme Species in a Retaining Glycosyltransferase, Chemistry-a European Journal 19 (2013) 14018–14023. https://doi.org/10.1002/chem.201302898.

[1]
A. Bouzid, C. Massobrio, Note: Accounting for pressure effects on the calculated equilibrium structure of glassy GeSe2, Journal of Chemical Physics 137 (2012) 046101 /p.1–2. https://doi.org/10.1063/1.4739953.
[1]
T. Ikeda, M. Boero, Communication: Hydration structure and polarization of heavy alkali ions: A first principles molecular dynamics study of Rb+ and Cs+, Journal of Chemical Physics 137 (2012) 041101 /p.1–4. https://doi.org/10.1063/1.4742151.
[1]
K. Koizumi, M. Boero, Y. Shigeta, A. Oshiyama, Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers, Physical Review B 85 (2012) 205314 /p.1–4. https://doi.org/10.1103/PhysRevB.85.205314.
[1]
S. Le Roux, A. Bouzid, M. Boero, C. Massobrio, Structural properties of glassy Ge2Se3 from first-principles molecular dynamics, Physical Review B 86 (2012) 224201. https://doi.org/10.1103/PhysRevB.86.224201.
[1]
M. Micoulaut, S. Le Roux, C. Massobrio, Investigation of size effects on the structure of liquid GeSe2 calculated via first-principles molecular dynamics, Journal of Chemical Physics 136 (2012) 224504 /p.1–6. https://doi.org/10.1063/1.4722101.
[1]
K. Sykina, E. Furet, B. Bureau, S. Le Roux, C. Massobrio, Network connectivity and extended Se chains in the atomic structure of glassy GeSe4, Chemical Physics Letters 547 (2012) 30–34. https://doi.org/10.1016/j.cplett.2012.07.077.
[1]
F. Yang, M. Boero, P. Rabu, C. Massobrio, First principles investigation of the atomic structure and magnetic properties of copper hydroxide acetate, Comptes Rendus Chimie 15 (2012) 202–208. https://doi.org/10.1016/j.crci.2011.09.007.

[1]
M. Bauchy, M. Micoulaut, M. Celino, S. Le Roux, M. Boero, C. Massobrio, Angular rigidity in tetrahedral network glasses with changing composition, Physical Review B 84 (2011) 054201 /p. 1–9. https://doi.org/10.1103/PhysRevB.84.054201.
[1]
S. Bhosle, K. Gunasekera, P. Chen, P. Boolchand, M. Micoulaut, C. Massobrio, Meeting experimental challenges to physics of network glasses: Assessing the role of sample homogeneity, Solid State Communications 151 (2011) 1851–1855. https://doi.org/10.1016/j.ssc.2011.10.016.
[1]
M. Boero, LeuRS Synthetase: A First-Principles Investigation of the Water-Mediated Editing Reaction, Journal of Physical Chemistry B 115 (2011) 12276–12286. https://doi.org/10.1021/jp2070024.
[1]
L. Giacomazzi, C. Massobrio, A. Pasquarello, Vibrational properties of vitreous GeSe2 with the Becke-Lee-Yang-Parr density functional, Journal of Physics-Condensed Matter 23 (2011) 295401 /p. 1–6. https://doi.org/10.1088/0953-8984/23/29/295401.
[1]
B.W. Heinrich, L. Limot, M.V. Rastei, C. Iacovita, J.-P. Bucher, D.M. Djimbi, C. Massobrio, M. Boero, Dispersion and Localization of Electronic States at a Ferrocene/Cu(111) Interface, Physical Review Letters 107 (2011) 216801 /p. 1–5. https://doi.org/10.1103/PhysRevLett.107.216801.
[1]
Z. Hou, X. Wang, T. Ikeda, S.-F. Huang, K. Terakura, M. Boero, M. Oshima, M. Kakimoto, S. Miyata, Effect of Hydrogen Termination on Carbon K-Edge X-ray Absorption Spectra of Nanographene, Journal of Physical Chemistry C 115 (2011) 5392–5403. https://doi.org/10.1021/jp110879d.
[1]
M. Kibalchenko, J.R. Yates, C. Massobrio, A. Pasquarello, Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts, Journal of Physical Chemistry C 115 (2011) 7755–7759. https://doi.org/10.1021/jp201345e.
[1]
K. Koizumi, M. Boero, Y. Shigeta, A. Oshiyama, Self-diffusion in crystalline silicon: A Car-Parrinello molecular dynamics study, Physical Review B 84 (2011) 205203. https://doi.org/10.1103/PhysRevB.84.205203.
[1]
S. Le Roux, A. Zeidler, P.S. Salmon, M. Boero, M. Micoulaut, C. Massobrio, Structural properties of liquid Ge2Se3: A first-principles study, Physical Review B 84 (2011) 134203 /p. 1–13. https://doi.org/10.1103/PhysRevB.84.134203.
[1]
M.V. Lee, R. Scipioni, M. Boero, P.L. Silvestrelli, K. Ariga, The initiation mechanisms for surface hydrosilylation with 1-alkenes, Physical Chemistry Chemical Physics 13 (2011) 4862–4867. https://doi.org/10.1039/c0cp01992e.
[1]
G. Rogez, C. Massobrio, P. Rabu, M. Drillon, Layered hydroxide hybrid nanostructures: a route to multifunctionality, Chemical Society Reviews 40 (2011) 1031–1058. https://doi.org/10.1039/c0cs00159g.
[1]
R. Scipioni, J.P. Hill, G.J. Richards, M. Boero, T. Mori, K. Ariga, T. Ohno, Tautomers of extended reduced pyrazinacenes: a density-functional-theory based study, Physical Chemistry Chemical Physics 13 (2011) 2145–2150. https://doi.org/10.1039/c0cp01245a.
[1]
R. Scipioni, M. Matsubara, E. Ruiz, C. Massobrio, M. Boero, Thermal behavior of Si-doped fullerenes vs their structural stability at T=0 K: A density functional study, Chemical Physics Letters 510 (2011) 14–17. https://doi.org/10.1016/j.cplett.2011.05.019.
[1]
X. Wang, Z. Hou, T. Ikeda, S.-F. Huang, K. Terakura, M. Boero, M. Oshima, M. Kakimoto, S. Miyata, Selective nitrogen doping in graphene: Enhanced catalytic activity for the oxygen reduction reaction, Physical Review B 84 (2011). https://doi.org/10.1103/PhysRevB.84.245434.
[1]
R. Zucca, M. Boero, C. Massobrio, C. Molteni, F. Cleri, Interacting Lewis-X Carbohydrates in Condensed Phase: A First-Principles Molecular Dynamics Study, Journal of Physical Chemistry B 115 (2011) 12599–12606. https://doi.org/10.1021/jp2055816.