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Surface distortion as a unifying concept and descriptor in oxygen reduction reaction electrocatalysis.
Nat Mater. 2018 Sep;17(9):827-833. doi: 10.1038/s41563-018-0133-2. Epub 2018 Jul 16.
Nat Mater. 2018.
PMID: 30013055
Free PMC article.
Striking impact of Na insertion on structural and electronic properties of the electrode material Na2+x V6O16.
Le Bacq O, Jakse N, Pasturel A.
Le Bacq O, et al.
J Phys Condens Matter. 2016 Dec 7;28(48):485501. doi: 10.1088/0953-8984/28/48/485501. Epub 2016 Sep 30.
J Phys Condens Matter. 2016.
PMID: 27689349
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Chemical and icosahedral short-range orders in liquid and undercooled Al80Mn20 and Al80Ni20 alloys: a first-principles-based approach.
Jakse N, Le Bacq O, Pasturel A.
Jakse N, et al. Among authors: le bacq o.
J Chem Phys. 2005 Sep 8;123(10):104508. doi: 10.1063/1.1979495.
J Chem Phys. 2005.
PMID: 16178611
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Electrochemical and ab initio investigations to design a new phenothiazine based organic redox polymeric material for metal-ion battery cathodes.
Godet-Bar T, Leprêtre JC, Le Bacq O, Sanchez JY, Deronzier A, Pasturel A.
Godet-Bar T, et al. Among authors: le bacq o.
Phys Chem Chem Phys. 2015 Oct 14;17(38):25283-96. doi: 10.1039/c5cp01495f.
Phys Chem Chem Phys. 2015.
PMID: 26355417
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Ab initio molecular-dynamics simulations of short-range order in liquid Al80Mn20 and Al80Ni20 alloys.
Jakse N, Lebacq O, Pasturel A.
Jakse N, et al.
Phys Rev Lett. 2004 Nov 12;93(20):207801. doi: 10.1103/PhysRevLett.93.207801. Epub 2004 Nov 9.
Phys Rev Lett. 2004.
PMID: 15600970
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Correlation of electrochemical and ab initio investigations of iron poly-bipyridine coordination complexes for battery applications: impact of the anionic environment and the local geometries of the redox complexes on the electrochemical response.
Sy A, Bhatti AI, Hamidouche F, Le Bacq O, Lecarme L, Leprêtre JC.
Sy A, et al. Among authors: le bacq o.
Phys Chem Chem Phys. 2020 Oct 28;22(41):24077-24085. doi: 10.1039/d0cp01576h.
Phys Chem Chem Phys. 2020.
PMID: 33079085
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Ab initio analysis of structural stability in the compound Ni3V.
Lebacq O, Pasturel A, Nguyen Manh D, Finel A, Caudron R, Barrachin M.
Lebacq O, et al.
Phys Rev B Condens Matter. 1996 Mar 1;53(10):6203-6208. doi: 10.1103/physrevb.53.6203.
Phys Rev B Condens Matter. 1996.
PMID: 9982019
No abstract available.
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