Selecting boron fullerenes by cage-doping mechanisms
Boulanger P, Moriniere M, Genovese L and Pochet P
Journal of Chemical Physics 138 (2013) 184302
http://dx.doi.org/10.1063/1.4802775

Accurate complex scaling of three dimensional numerical potentials
Cerioni A, Genovese L, Duchemin I and Deutsch T
Journal of Chemical Physics 138 (2013) 204111
http://dx.doi.org/10.1063/1.4807495

Lead incorporation mechanism in LiF crystals
D'Acapito F, Pochet P, Somma F, Aloe P, Montereali RM, Vincenti MA and Polosan S
Applied Physics Letters 102 (2013) 081107
http://dx.doi.org/10.1063/1.4793751

Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: Many-body Bethe-Salpeter study
Duchemin I and Blase X
Physical Review B 87 (2013) 245412
http://dx.doi.org/10.1103/PhysRevB.87.245412

A customized 3D GPU Poisson solver for free boundary conditions
Dugan N, Genovese L and Goedecker S
Computer Physics Communications 184 (2013) 1815-1820
http://dx.doi.org/10.1016/j.cpc.2013.02.024

Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
Faber C, Boulanger P, Duchemin I, Attaccalite C and Blase X
Journal of Chemical Physics 139 (2013) 194308
http://dx.doi.org/10.1063/1.4830236

Atomic structure characterization of an incommensurate grain boundary
Gautam A, Ophus C, Lancon F, Radmilovic V and Dahmen U
Acta Materialia 61 (2013) 5078-5086
http://dx.doi.org/10.1016/j.actamat.2013.04.028

Residual strain and piezoelectric effects in passivated GaAs/AlGaAs core-shell nanowires
Hocevar M, Le Thuy Thanh G, Songmuang R, den Hertog M, Besombes L, Bleuse J, Niquet Y-M and Pelekanos NT
Applied Physics Letters 102 (2013) 191103
http://dx.doi.org/10.1063/1.4803685

Revisiting the domain model for lithium intercalated graphite
Krishnan S, Brenet G, Machado-Charry E, Caliste D, Genovese L, Deutsch T and Pochet P
Applied Physics Letters 103 (2013) 251904
http://dx.doi.org/10.1063/1.4850877

Highly defective graphene: A key prototype of two-dimensional Anderson insulators
Lherbier A, Roche S, Restrepo OA, Niquet Y-M, Delcorte A and Charlier J-C
Nano Research 6 (2013) 326-334
http://dx.doi.org/10.1007/s12274-013-0309-7

Electronic structure and transport properties of Si nanotubes
Li J, Gu T, Delerue C and Niquet Y-M
Journal of Applied Physics 114 (2013) 053706
http://dx.doi.org/10.1063/1.4817527

Impact of isovalent doping on radiation defects in silicon
Londos CA, Sgourou EN, Timerkaeva D, Chroneos A, Pochet P and Emtsev VV
Journal of Applied Physics 114 (2013) 113504
http://dx.doi.org/10.1063/1.4821116

Multiscale simulation of carbon nanotube transistors
Maneux C, Fregonese S, Zimmer T, Retailleau S, Huu Nha N, Querlioz D, Bournel A, Dollfus P, Triozon F, Niquet YM, et al.
Solid-State Electronics 89 (2013) 26-67
http://dx.doi.org/10.1016/j.sse.2013.06.013

Lattice vacancies in silicon film exposed to external electric field
Mao Y, Caliste D and Pochet P
Journal of Applied Physics 114 (2013) 043713
http://dx.doi.org/10.1063/1.4816789

Charge distribution and chemical bonding in B-O complexes in Cz-Si solar cells
Mao Y, Caliste D and Pochet P
Journal of Applied Physics 114 (2013) 153708
http://dx.doi.org/10.1063/1.4826072

Disorder effects on electronic bandgap and transport in graphene-nanomesh-based structures
Nguyen VH, Nguyen MC, Huy-Viet N and Dollfus P
Journal of Applied Physics 113 (2013) 013702
http://dx.doi.org/10.1063/1.4772609

Aharonov-Bohm effect and giant magnetoresistance in graphene nanoribbon rings
Nguyen VH, Niquet YM and Dollfus P
Physical Review B 88 (2013) 035408
http://dx.doi.org/10.1103/PhysRevB.88.035408

Bandgap nanoengineering of graphene tunnel diodes and tunnel transistors to control the negative differential resistance
Nguyen VH, Saint-Martin J, Querlioz D, Mazzamuto F, Bournel A, Niquet Y-M and Dollfus P
Journal of Computational Electronics 12 (2013) 85-93
http://dx.doi.org/10.1007/s10825-013-0434-2

Performances of Strained Nanowire Devices: Ballistic Versus Scattering-Limited Currents
Nguyen V-H, Triozon F, Bonnet FDR and Niquet Y-M
IEEE Transactions on Electron Devices 60 (2013) 1506-1513
http://dx.doi.org/10.1109/ted.2013.2248734

Multi-scale strategy for high-k/metal-gate UTBB-FDSOI devices modeling with emphasis on back bias impact on mobility
Nier O, Rideau D, Niquet YM, Monsieur F, Nguyen VH, Triozon F, Cros A, Clerc R, Barbe JC, Palestri P, et al.
Journal of Computational Electronics 12 (2013) 675-684
http://dx.doi.org/10.1007/s10825-013-0532-1

Ab initio calculations of the optical absorption spectra of C-60-conjugated polymer hybrids
Ratcliff LE and Haynes PD
Physical Chemistry Chemical Physics 15 (2013) 13024-13031
http://dx.doi.org/10.1039/c3cp52043a

Metallic behaviour in SOI quantum wells with strong intervalley scattering
Renard VT, Duchemin I, Niida Y, Fujiwara A, Hirayama Y and Takashina K
Scientific Reports 3 (2013) 2011
http://dx.doi.org/10.1038/srep02011

Atomic structures of Si and Ge ? =13 001 tilt grain boundaries studied by high-resolution electron microscopy and atomistic simulations
Rouviere J-L, Lancon F and Duparc OH
Philosophical Magazine 93 (2013) 1230-1249
http://dx.doi.org/10.1080/14786435.2013.780135

Impact of isovalent doping on the trapping of vacancy and interstitial related defects in Si
Sgourou EN, Timerkaeva D, Londos CA, Aliprantis D, Chroneos A, Caliste D and Pochet P
Journal of Applied Physics 113 (2013) 113506
http://dx.doi.org/10.1063/1.4795510

Deciphering mechanisms of enhanced-retarded oxygen diffusion in doped Si
Timerkaeva D, Caliste D and Pochet P
Applied Physics Letters 103 (2013) 251909
http://dx.doi.org/10.1063/1.4855415

Pressure-induced structural and magnetic phase transitions in ordered and disordered equiatomic FeCo
Torchio R, Kvashnin YO, Marini C, Mathon O, Garbarino G, Mezouar M, Wright JP, Bruno P, Genovese L, Baudelet F, et al.
Physical Review B 88 (2013) 184412
http://dx.doi.org/10.1103/PhysRevB.88.184412

Magnetic properties of patterned arrays of exchange-biased IrMn/Co square dots
Vinai G, Moritz J, Gaudin G, Vogel J, Bonfim M, Lancon F, Prejbeanu IL, Mackay K and Dieny B
Journal of Physics D-Applied Physics 46 (2013) 345308
http://dx.doi.org/10.1088/0022-3727/46/34/345308

Band Gap Engineering via Edge-Functionalization of Graphene Nanoribbons
Wagner P, Ewels CP, Adjizian J-J, Magaud L, Pochet P, Roche S, Lopez-Bezanilla A, Ivanovskaya VV, Yaya A, Rayson M, et al.
Journal of Physical Chemistry C 117 (2013) 26790-26796
http://dx.doi.org/10.1021/jp408695c

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
Willand A, Kvashnin YO, Genovese L, Vazquez-Mayagoitia A, Deb AK, Sadeghi A, Deutsch T and Goedecker S
Journal of Chemical Physics 138 (2013) 104109
http://dx.doi.org/10.1063/1.4793260