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L_Sim publications in 2014

Published on 19 November 2018
Strain effects and intermixing at the Si surface: Importance of long-range elastic corrections in first-principles calculations
Beland LK, Machado-Charry E, Pochet P and Mousseau N
Physical Review B 90 (2014) 155302

Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples
Boulanger P, Chibani S, Le Guennic B, Duchemin I, Blase X and Jacquemin D
Journal of Chemical Theory and Computation 10 (2014) 4548-4556

Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach
Boulanger P, Jacquemin D, Duchemin I and Blase X
Journal of Chemical Theory and Computation 10 (2014) 1212-1218

A highly selective non-radical diazo coupling provides low cost semi-conducting carbon nanotubes
Darchy L, Hanifi N, Vialla F, Voisin C, Bayle P-A, Genovese L, Celle C, Simonato J-P, Filoramo A, Derycke V, et al.
Carbon 66 (2014) 246-258

Nitrogen segregation in nanocarbons
Ewels CP, Erbahar D, Wagner P, Rocquefelte X, Arenal R, Pochet P, Rayson M, Scardamaglia M, Bittencourt C and Briddon PR
Faraday Discussions 173 (2014) 215-232

Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms
Faber C, Boulanger P, Attaccalite C, Duchemin I and Blase X
Philosophical Transactions of the Royal Society a-Mathematical Physical and Engineering Sciences 372 (2014) 20130271

Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation
Ghasemi SA, Lenosky TJ, Amsler M, Sadeghi A, Genovese L and Goedecker S
Physical Review B 90 (2014) 054117

Benchmark Many-Body GW and Bethe-SalpeterCalculations for Small Transition Metal Molecules
Koerbel S, Boulanger P, Duchemin I, Blase X, Marques MAL and Botti S
Journal of Chemical Theory and Computation 10 (2014) 3934-3943

Hole mobility in Ge/Si core/shell nanowires: What could be the optimum?
Li J, Jomaa N, Niquet Y-M, Said M and Delerue C
Applied Physics Letters 105 (2014) 233104

Boron aggregation in the ground states of boron-carbon fullerenes
Mohr S, Pochet P, Amsler M, Schaefer B, Sadeghi A, Genovese L and Goedecker S
Physical Review B 89 (2014) 041404

Daubechies wavelets for linear scaling density functional theory
Mohr S, Ratcliff LE, Boulanger P, Genovese L, Caliste D, Deutsch T and Goedecker S
Journal of Chemical Physics 140 (2014) 204110

Conduction gap in graphene strain junctions: direction dependence
Nguyen MC, Nguyen VH, Huy-Viet N and Dollfus P
Semiconductor Science and Technology 29 (2014) 115024

Improved performance of graphene transistors by strain engineering
Nguyen VH, Huy-Viet N and Dollfus P
Nanotechnology 25 (2014) 165201

The interplay between the Aharonov-Bohm interference and parity selective tunneling in graphene nanoribbon rings
Nguyen VH, Niquet YM and Dollfus P
Journal of Physics-Condensed Matter 26 (2014) 205301

Quantum Modeling of the Carrier Mobility in FDSOI Devices
Nguyen V-H, Niquet Y-M, Triozon F, Duchemin I, Nier O and Rideau D
IEEE Transactions on Electron Devices 61 (2014) 3096-3102

Quantum calculations of the carrier mobility: Methodology, Matthiessen's rule, and comparison with semi-classical approaches
Niquet Y-M, Viet-Hung N, Triozon F, Duchemin I, Nier O and Rideau D
Journal of Applied Physics 115 (2014) 054512

Nitrogen implantation of suspended graphene flakes: Annealing effects and selectivity of sp(2) nitrogen species
Scardamaglia M, Aleman B, Amati M, Ewels C, Pochet P, Reckinger N, Colomer JF, Skaltsas T, Tagmatarchis N, Snyders R, et al.
Carbon 73 (2014) 371-381

Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways
Schaefer B, Mohr S, Amsler M and Goedecker S
Journal of Chemical Physics 140 (2014) 214102

X-ray magnetic circular dichroism in (Ge,Mn) compounds: Experiments and modeling
Tardif S, Titov A, Arras E, Slipukhina I, Hlil E-K, Cherifi S, Joly Y, Jamet M, Barski A, Cibert J, et al.
Journal of Magnetism and Magnetic Materials 354 (2014) 151-158

Magnetotransport Subband Spectroscopy in InAs Nanowires
Vigneau F, Prudkovkiy V, Duchemin I, Escoffier W, Caroff P, Niquet Y-M, Leturcq R, Goiran M and Raquet B
Physical Review Letters 112 (2014) 076801

Control of the ionization state of three single donor atoms in silicon
Voisin B, Cobian M, Jehl X, Vinet M, Niquet YM, Delerue C, De Franceschi S and Sanquer M
Physical Review B 89 (2014) 161404

Few-Electron Edge-State Quantum Dots in a Silicon Nanowire Field-Effect Transistor
Voisin B, Viet-Hung N, Renard J, Jehl X, Barraud S, Triozon F, Vinet M, Duchemin I, Niquet Y-M, de Franceschi S, et al.
Nano Letters 14 (2014) 2094-2098

Defect-induced magnetism in graphite through neutron irradiation
Wang Y, Pochet P, Jenkins CA, Arenholz E, Bukalis G, Gemming S, Helm M and Zhou S
Physical Review B 90 (2014) 214435

Boron and nitrogen codoping effect on transport properties of carbon nanotubes
Zoubkoff R, Triozon F, Niquet YM and Latil S
Physical Review B 90 (2014) 125418