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L_Sim publications in 2017

Published on 19 November 2018

Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT
Azarias C, Duchemin I, Blase X and Jacquemin D
Journal of Chemical Physics 146 (2017) 034301
HAL <hal-01633511>

Calculations of n ->pi* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions
Azarias C, Habert C, Budzak S, Blase X, Duchemin I and Jacquemin D
Journal of Physical Chemistry A 121 (2017) 6122-6134

SERENADE: safer and ecodesign research and education applied to nanomaterial development, the new generation of materials safer by design
Bottero JY, Rose J, de Garidel C, Masion A, Deutsch T, Brochard G, Carriere M, Gontard N, Wortham H, Rabilloud T, et al.
Environmental Science-Nano 4 (2017) 526-538
HAL <hal-01630452>

Direct Electrical Probing of Periodic Modulation of Zinc-Dopant Distributions in Planar Gallium Arsenide Nanowires
Choi W, Seabron E, Mohseni PK, Kim JD, Gokus T, Cernescu A, Pochet P, Johnson HT, Wilson WL and Li X
ACS Nano 11 (2017) 1530-1539

Millimeter-scale layered MoSe2 grown on sapphire and evidence for negative magnetoresistance
Dau MT, Vergnaud C, Marty A, Rortais F, Beigne C, Boukari H, Bellet-Amalric E, Guigoz V, Renault O, Alvarez C, et al.
Applied Physics Letters 110 (2017) 011909

Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals
Duchemin I, Li J and Blase X
Journal of Chemical Theory and Computation 13 (2017) 1199-1208
HAL <hal-01633509>

Modeling the Photochrome-TiO2 Interface with Bethe-Salpeter and Time-Dependent Density Functional Theory Methods
Escudero D, Duchemin I, Blase X and Jacquemie D
Journal of Physical Chemistry Letters 8 (2017) 936-940

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
Fisicaro G, Genovese L, Andreussi O, Mandal S, Nair NN, Marzari N and Goedecker S
Journal of Chemical Theory and Computation 13 (2017) 3829-3845

Surface reconstruction of fluorites in vacuum and aqueous environment
Fisicaro G, Sicher M, Amsler M, Saha S, Genovese L and Goedecker S
Physical Review Materials 1 (2017) 033609

Raman-strain relations in highly strained Ge: Uniaxial < 100 >, < 110 > and biaxial (001) stress
Gassenq A, Tardif S, Guilloy K, Duchemin I, Pauc N, Hartmann J-M, Rouchon D, Widiez J, Niquet Y-M, Milord L, et al.
Journal of Applied Physics 121 (2017) 055702

Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD
Jacquemin D, Duchemin I and Blase X
Journal of Physical Chemistry Letters 8 (2017) 1524-1529

Benchmark of Bethe-Salpeter for Triplet Excited-States
Jacquemin D, Duchemin I, Blondel A and Blase X
Journal of Chemical Theory and Computation 13 (2017) 767-783

Modeled optical properties of SiGe and Si layers compared to spectroscopic ellipsometry measurements
Kriso C, Triozon F, Delerue C, Schneider L, Abbate F, Nolot E, Rideau D, Niquet Y-M, Mugny G and Tavernier C
Solid-State Electronics 129 (2017) 93-96

Correlated electron-hole mechanism for molecular doping in organic semiconductors
Li J, D'Avino G, Pershin A, Jacquemin D, Duchemin I, Beljonne D and Blase X
Physical Review Materials 1 (2017) 025602

Helium Atom Excitations by the GW and Bethe-Salpeter Many-Body Formalism
Li J, Holzmann M, Duchemin I, Blase X and Olevano V
Physical Review Letters 118 (2017) 163001

Complexity of the hot carrier relaxation in Si nanowires compared to bulk
Li J, Niquet Y-M and Delerue C
Physical Review B 95 (2017) 205401

A Strategy to Suppress Phonon Transport in Molecular Junctions Using pi-Stacked Systems
Li Q, Strange M, Duchemin I, Donadio D and Solomon GC
Journal of Physical Chemistry C 121 (2017) 7175-7182

Hole weak anti-localization in a strained-Ge surface quantum well
Mizokuchi R, Torresani P, Maurand R, Zeng Z, Niquet Y-M, Myronov M and De Franceschi S
Applied Physics Letters 111 (2017) 063102

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CHESS Library
Mohr S, Dawson W, Wagner M, Caliste D, Nakajima T and Genovese L
Journal of Chemical Theory and Computation 13 (2017) 4684-4698

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
Mohr S, Masella M, Ratcliff LE and Genovese L
Journal of Chemical Theory and Computation 13 (2017) 4079-4088

Electronic structure and electron mobility in Si-1-Ge-x(x) nanowires
Mugny G, Li J, Triozon F, Niquet Y-M, Rideau D and Delerue C
Applied Physics Letters 110 (2017) 052102

Extended spin model in atomistic simulations of alloys
Pan F, Chico J, Delin A, Bergman A and Bergqvist L
Physical Review B 95 (2017) 184432

Toward Moiré engineering in 2D materials via dislocation theory
Pochet P, McGuigan BC, Coraux J and Johnson HT
Applied Materials Today 9 (2017) 240-250
HAL <hal-01608960>

Challenges in large scale quantum mechanical calculations
Ratcliff LE, Mohr S, Huhs G, Deutsch T, Masella M and Genovese L
Wiley Interdisciplinary Reviews-Computational Molecular Science 7 (2017) UNSP e1290

Metastable exohedrally decorated Borospherene B-40
Saha S, Genovese L and Goedecker S
Scientific Reports 7 (2017) 7618

Theory of noncollinear interactions beyond Heisenberg exchange: Applications to bcc Fe
Szilva A, Thonig D, Bessarab PF, Kvashnin YO, Rodrigues DCM, Cardias R, Pereiro M, Nordstrom L, Bergman A, Klautau AB, et al.
Physical Review B 96 (2017) 144413

Universal behavior of electron g-factors in semiconductor nanostructures
Tadjine A, Niquet Y-M and Delerue C
Physical Review B 95 (2017) 235437

Oxygen in silicon: Switch in the diffusion-mediated mechanism
Timerkaeva D, Caliste D, Deutsch T and Pochet P
Physical Review B 96 (2017) 195306

A Simple Interpolation Model for the Carrier Mobility in Trigate and Gate-All-Around Silicon NWFETs
Zeng Z, Triozon F, Barraud S and Niquet Y-M
IEEE Transactions on Electron Devices 64 (2017) 2485-2491

Carrier scattering in high-k/metal gate stacks
Zeng Z, Triozon F and Niquet Y-M
Journal of Applied Physics 121 (2017) 114503

Interface identification of the solid electrolyte interphase on graphite
Zvereva E, Caliste D and Pochet P
Carbon 111 (2017) 789-795