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L_Sim publications in 2015

Published on 19 November 2018
Topological states in multi-orbital HgTe honeycomb lattices
Beugeling W, Kalesaki E, Delerue C, Niquet Y-M, Vanmaekelbergh D and Smith CM
Nature Communications 6 (2015) 6316
HAL <hal-01587149>

An atomistic vision of the Mass Action Law: Prediction of carbon/oxygen defects in silicon
Brenet G, Timerkaeva D, Sgourou EN, Londos CA, Caliste D and Pochet P
Journal of Applied Physics 118 (2015) 125706
HAL <hal-01587604>

Strain Relaxation in CVD Graphene: Wrinkling with Shear Lag
Bronsgeest MS, Bendiab N, Mathur S, Kimouche A, Johnson HT, Coraux J and Pochet P
Nano Letters 15 (2015) 5098-5104
HAL <hal-01187043>

Modelling of point defect complex formation and its application to H+ ion implanted silicon
Cherkashin N, Darras FX, Pochet P, Reboh S, Ratel-Ramond N and Claverie A
Acta Materialia 99 (2015) 187-195
HAL <hal-01588204>

Exploring approximations to the GW self-energy ionic gradients
Faber C, Boulanger P, Attaccalite C, Cannuccia E, Duchemin I, Deutsch T and Blase X
Physical Review B 91 (2015) 155109
HAL <hal-01110455>

1.9% bi-axial tensile strain in thick germanium suspended membranes fabricated in optical germanium-on-insulator substrates for laser applications
Gassenq A, Guilloy K, Dias GO, Pauc N, Rouchon D, Hartmann J-M, Widiez J, Tardif S, Rieutord F, Escalante J, et al.
Applied Physics Letters 107 (2015) 191904
HAL <hal-01593311>

Analysis of grain boundary dynamics using event detection and cumulative averaging
Gautam A, Ophus C, Lancon F, Denes P and Dahmen U
Ultramicroscopy 151 (2015) 78-84
HAL <hal-01593309>

Multipole-preserving quadratures for the discretization of functions in real-space electronic structure calculations
Genovese L and Deutsch T
Physical Chemistry Chemical Physics 17 (2015) 31582-31591
HAL <hal-01593310>

Does Excess Energy Assist Photogeneration in an Organic Low-Bandgap Solar Cell?
Hahn T, Geiger J, Blase X, Duchemin I, Niedzialek D, Tscheuschner S, Beljonne D, Baessler H and Koehler A
Advanced Functional Materials 25 (2015) 1287-1295
HAL <hal-01611030>

Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set
Jacquemin D, Duchemin I and Blase X
Journal of Chemical Theory and Computation 11 (2015) 3290-3304
HAL <hal-01611291>

0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
Jacquemin D, Duchemin I and Blase X
Journal of Chemical Theory and Computation 11 (2015) 5340-5359
HAL <hal-01611292>

Quantification of Conventional and Nonconventional Charge-Assisted Hydrogen Bonds in the Condensed and Gas Phases
Katsyuba SA, Vener MV, Zvereva EE, Fei Z, Scopelliti R, Brandenburg JG, Siankevich S and Dyson PJ
Journal of Physical Chemistry Letters 6 (2015) 4431-4436
HAL <hal-01615213>

Quantum Dot Made in Metal Oxide Silicon-Nanowire Field Effect Transistor Working at Room Temperature
Lavieville R, Triozon F, Barraud S, Corna A, Jehl X, Sanquer M, Li J, Abisset A, Duchemin I and Niquet Y-M
Nano Letters 15 (2015) 2958-2964
HAL <hal-01615209>

Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene
Li J, Miranda HPC, Niquet Y-M, Genovese L, Duchemin I, Wirtz L and Delerue C
Physical Review B 92 (2015) 075414
HAL <hal-01615207>

Drift velocity versus electric field in < 110 > Si nanowires: Strong confinement effects
Li J, Mugny G, Niquet Y-M and Delerue C
Applied Physics Letters 107 (2015) 063103
HAL <hal-01615208>

Mechanical Tuning of Thermal Transport in a Molecular Junction
Li Q, Duchemin I, Xiong S, Solomon GC and Donadio D
Journal of Physical Chemistry C 119 (2015) 24636-24642
HAL <hal-01615913>

Degenerate epitaxy-driven defects in monolayer silicon oxide on ruthenium
Mathur S, Vlaic S, Machado-Charry E, Vu A-D, Guisset V, David P, Hadji E, Pochet P and Coraux J
Physical Review B 92 (2015) 161410
HAL <hal-01222011>

Accurate and efficient linear scaling DFT calculations with universal applicability
Mohr S, Ratcliff LE, Genovese L, Caliste D, Boulanger P, Goedecker S and Deutsch T
Physical Chemistry Chemical Physics 17 (2015) 31360-31370
HAL <hal-01616550>

First Principles Calculations of Charge Transfer Excitations in Polymer-Fullerene Complexes: Influence of Excess Energy
Niedzialek D, Duchemin I, de Queiroz TB, Osella S, Rao A, Friend R, Blase X, Kuemmel S and Beljonne D
Advanced Functional Materials 25 (2015) 1972-1984
HAL <hal-01616549>

Remote surface roughness scattering in fully depleted silicon-on-insulator devices with high-kappa/SiO2 gate stacks
Niquet YM, Duchemin I, Nguyen VH, Triozon F and Rideau D
Applied Physics Letters 106 (2015) 023508
HAL <hal-01616548>

Probing Potential Energy Surface Exploration Strategies for Complex Systems
N'Tsouaglo GK, Beland LK, Joly J-F, Brommer P, Mousseau N and Pochet P
Journal of Chemical Theory and Computation 11 (2015) 1970-1977
HAL <hal-01616547>

Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons
Oliveira LFL, Cuny J, Moriniere M, Dontot L, Simon A, Spiegelman F and Rapacioli M
Physical Chemistry Chemical Physics 17 (2015) 17079-17089
HAL <hal-01169312>

Fragment approach to constrained density functional theory calculations using Daubechies wavelets
Ratcliff LE, Genovese L, Mohr S and Deutsch T
Journal of Chemical Physics 142 (2015) 234105
HAL <hal-01616555>

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods
Ratcliff LE, Grisanti L, Genovese L, Deutsch T, Neumann T, Danilov D, Wenzel W, Beljonne D and Cornil J
Journal of Chemical Theory and Computation 11 (2015) 2077-2086
HAL <hal-01616553>