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Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation.

The Journal of chemical physics

Dixit A, Claudot J, Lebègue S, Rocca D.
PMID: 28595409
J Chem Phys. 2017 Jun 07;146(21):211102. doi: 10.1063/1.4985096.

By using a formulation based on the dynamical polarizability, we propose a novel implementation of second-order Møller-Plesset perturbation (MP2) theory within a plane wave (PW) basis set. Because of the intrinsic properties of PWs, this method is not affected...

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Dixit A, Claudot J, Lebègue S, et al. Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation. J Chem Phys. 2017;146(21):211102doi: 10.1063/1.4985096.
Dixit, A., Claudot, J., Lebègue, S., & Rocca, D. (2017). Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation. The Journal of chemical physics, 146(21), 211102. https://doi.org/10.1063/1.4985096
Dixit, Anant, et al. "Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation." The Journal of chemical physics vol. 146,21 (2017): 211102. doi: https://doi.org/10.1063/1.4985096
Dixit A, Claudot J, Lebègue S, Rocca D. Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation. J Chem Phys. 2017 Jun 07;146(21):211102. doi: 10.1063/1.4985096. PMID: 28595409; PMCID: PMC5457293.
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Huge excitonic effects in layered hexagonal boron nitride.

Physical review letters

Arnaud B, Lebègue S, Rabiller P, Alouani M.
PMID: 16486604
Phys Rev Lett. 2006 Jan 20;96(2):026402. doi: 10.1103/PhysRevLett.96.026402. Epub 2006 Jan 18.

The all-electron GW approximation energy band gap of bulk hexagonal boron nitride is shown to be of indirect type. The resulting computed in-plane polarized optical spectrum, obtained by solving the Bethe-Salpeter equation for the electron-hole two-particle Green function, is...

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Arnaud B, Lebègue S, Rabiller P, et al. Huge excitonic effects in layered hexagonal boron nitride. Phys Rev Lett. 2006;96(2):026402doi: 10.1103/PhysRevLett.96.026402.
Arnaud, B., Lebègue, S., Rabiller, P., & Alouani, M. (2006). Huge excitonic effects in layered hexagonal boron nitride. Physical review letters, 96(2), 026402. https://doi.org/10.1103/PhysRevLett.96.026402
Arnaud, B, et al. "Huge excitonic effects in layered hexagonal boron nitride." Physical review letters vol. 96,2 (2006): 026402. doi: https://doi.org/10.1103/PhysRevLett.96.026402
Arnaud B, Lebègue S, Rabiller P, Alouani M. Huge excitonic effects in layered hexagonal boron nitride. Phys Rev Lett. 2006 Jan 20;96(2):026402. doi: 10.1103/PhysRevLett.96.026402. Epub 2006 Jan 18. PMID: 16486604.
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Correlated electrons step by step: itinerant-to-localized transition of fe impurities in free-electron metal hosts.

Physical review letters

Carbone C, Veronese M, Moras P, Gardonio S, Grazioli C, Zhou PH, Rader O, Varykhalov A, Krull C, Balashov T, Mugarza A, Gambardella P, Lebègue S, Eriksson O, Katsnelson MI, Lichtenstein AI.
PMID: 20366500
Phys Rev Lett. 2010 Mar 19;104(11):117601. doi: 10.1103/PhysRevLett.104.117601. Epub 2010 Mar 15.

High-resolution photoemission spectroscopy and ab initio calculations have been employed to analyze the onset and progression of d-sp hybridization in Fe impurities deposited on alkali metal films. The interplay between delocalization, mediated by the free-electron environment, and Coulomb interaction...

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Carbone C, Veronese M, Moras P, et al. Correlated electrons step by step: itinerant-to-localized transition of fe impurities in free-electron metal hosts. Phys Rev Lett. 2010;104(11):117601doi: 10.1103/PhysRevLett.104.117601.
Carbone, C., Veronese, M., Moras, P., Gardonio, S., Grazioli, C., Zhou, P. H., Rader, O., Varykhalov, A., Krull, C., Balashov, T., Mugarza, A., Gambardella, P., Lebègue, S., Eriksson, O., Katsnelson, M. I., & Lichtenstein, A. I. (2010). Correlated electrons step by step: itinerant-to-localized transition of fe impurities in free-electron metal hosts. Physical review letters, 104(11), 117601. https://doi.org/10.1103/PhysRevLett.104.117601
Carbone, C, et al. "Correlated electrons step by step: itinerant-to-localized transition of fe impurities in free-electron metal hosts." Physical review letters vol. 104,11 (2010): 117601. doi: https://doi.org/10.1103/PhysRevLett.104.117601
Carbone C, Veronese M, Moras P, Gardonio S, Grazioli C, Zhou PH, Rader O, Varykhalov A, Krull C, Balashov T, Mugarza A, Gambardella P, Lebègue S, Eriksson O, Katsnelson MI, Lichtenstein AI. Correlated electrons step by step: itinerant-to-localized transition of fe impurities in free-electron metal hosts. Phys Rev Lett. 2010 Mar 19;104(11):117601. doi: 10.1103/PhysRevLett.104.117601. Epub 2010 Mar 15. PMID: 20366500.
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Characterization of 27 microsatellite loci in the European flat oyster Ostrea edulis.

Molecular ecology resources

Lallias D, Stockdale R, Boudry P, Beaumont AR, Lapègue S.
PMID: 21564805
Mol Ecol Resour. 2009 May;9(3):960-3. doi: 10.1111/j.1755-0998.2009.02515.x. Epub 2009 Feb 05.

The flat oyster Ostrea edulis is native to Europe and populations have been severely depleted by the parasite Bonamia ostreae since the 1980s. Additional genetic markers are required to improve population genetics study and linkage map development for selection...

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Lallias D, Stockdale R, Boudry P, et al. Characterization of 27 microsatellite loci in the European flat oyster Ostrea edulis. Mol Ecol Resour. 2009;9(3):960-3doi: 10.1111/j.1755-0998.2009.02515.x.
Lallias, D., Stockdale, R., Boudry, P., Beaumont, A. R., & Lapègue, S. (2009). Characterization of 27 microsatellite loci in the European flat oyster Ostrea edulis. Molecular ecology resources, 9(3), 960-3. https://doi.org/10.1111/j.1755-0998.2009.02515.x
Lallias, Delphine, et al. "Characterization of 27 microsatellite loci in the European flat oyster Ostrea edulis." Molecular ecology resources vol. 9,3 (2009): 960-3. doi: https://doi.org/10.1111/j.1755-0998.2009.02515.x
Lallias D, Stockdale R, Boudry P, Beaumont AR, Lapègue S. Characterization of 27 microsatellite loci in the European flat oyster Ostrea edulis. Mol Ecol Resour. 2009 May;9(3):960-3. doi: 10.1111/j.1755-0998.2009.02515.x. Epub 2009 Feb 05. PMID: 21564805.
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Population genomics shed light on the demographic and adaptive histories of European invasion in the Pacific oyster, Crassostrea gigas.

Evolutionary applications

Rohfritsch A, Bierne N, Boudry P, Heurtebise S, Cornette F, Lapègue S.
PMID: 24187588
Evol Appl. 2013 Nov;6(7):1064-78. doi: 10.1111/eva.12086. Epub 2013 Jul 24.

Crassostrea gigas originated from the Pacific coast of Asia, but was introduced into several European countries in the early 1970s. Natural populations have now spread across the length of the western seaboard of Europe. To elucidate the demographic and...

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Rohfritsch A, Bierne N, Boudry P, et al. Population genomics shed light on the demographic and adaptive histories of European invasion in the Pacific oyster, Crassostrea gigas. Evol Appl. 2013;6(7):1064-78doi: 10.1111/eva.12086.
Rohfritsch, A., Bierne, N., Boudry, P., Heurtebise, S., Cornette, F., & Lapègue, S. (2013). Population genomics shed light on the demographic and adaptive histories of European invasion in the Pacific oyster, Crassostrea gigas. Evolutionary applications, 6(7), 1064-78. https://doi.org/10.1111/eva.12086
Rohfritsch, Audrey, et al. "Population genomics shed light on the demographic and adaptive histories of European invasion in the Pacific oyster, Crassostrea gigas." Evolutionary applications vol. 6,7 (2013): 1064-78. doi: https://doi.org/10.1111/eva.12086
Rohfritsch A, Bierne N, Boudry P, Heurtebise S, Cornette F, Lapègue S. Population genomics shed light on the demographic and adaptive histories of European invasion in the Pacific oyster, Crassostrea gigas. Evol Appl. 2013 Nov;6(7):1064-78. doi: 10.1111/eva.12086. Epub 2013 Jul 24. PMID: 24187588; PMCID: PMC3804239.
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Syntheses, structures, and electronic properties of Ba3FeUS6 and Ba3AgUS6.

Inorganic chemistry

Mesbah A, Malliakas CD, Lebègue S, Sarjeant AA, Stojko W, Koscielski LA, Ibers JA.
PMID: 24564267
Inorg Chem. 2014 Mar 17;53(6):2899-903. doi: 10.1021/ic4026574. Epub 2014 Feb 24.

The compounds Ba3FeUS6 and Ba3AgUS6 have been synthesized by the reactions of BaS, U, S, and M (= Fe or Ag) at 1223 K. These two isostructural compounds crystallize in the K4CdCl6 structure type in the trigonal system in...

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Mesbah A, Malliakas CD, Lebègue S, et al. Syntheses, structures, and electronic properties of Ba3FeUS6 and Ba3AgUS6. Inorg Chem. 2014;53(6):2899-903doi: 10.1021/ic4026574.
Mesbah, A., Malliakas, C. D., Lebègue, S., Sarjeant, A. A., Stojko, W., Koscielski, L. A., & Ibers, J. A. (2014). Syntheses, structures, and electronic properties of Ba3FeUS6 and Ba3AgUS6. Inorganic chemistry, 53(6), 2899-903. https://doi.org/10.1021/ic4026574
Mesbah, Adel, et al. "Syntheses, structures, and electronic properties of Ba3FeUS6 and Ba3AgUS6." Inorganic chemistry vol. 53,6 (2014): 2899-903. doi: https://doi.org/10.1021/ic4026574
Mesbah A, Malliakas CD, Lebègue S, Sarjeant AA, Stojko W, Koscielski LA, Ibers JA. Syntheses, structures, and electronic properties of Ba3FeUS6 and Ba3AgUS6. Inorg Chem. 2014 Mar 17;53(6):2899-903. doi: 10.1021/ic4026574. Epub 2014 Feb 24. PMID: 24564267.
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Complete mitochondrial DNA sequence of the European flat oyster Ostrea edulis confirms Ostreidae classification.

BMC research notes

Danic-Tchaleu G, Heurtebise S, Morga B, Lapègue S.
PMID: 21989403
BMC Res Notes. 2011 Oct 12;4:400. doi: 10.1186/1756-0500-4-400.

BACKGROUND: Because of its typical architecture, inheritance and small size, mitochondrial (mt) DNA is widely used for phylogenetic studies. Gene order is generally conserved in most taxa although some groups show considerable variation. This is particularly true in the...

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Danic-Tchaleu G, Heurtebise S, Morga B, et al. Complete mitochondrial DNA sequence of the European flat oyster Ostrea edulis confirms Ostreidae classification. BMC Res Notes. 2011;4:400doi: 10.1186/1756-0500-4-400.
Danic-Tchaleu, G., Heurtebise, S., Morga, B., & Lapègue, S. (2011). Complete mitochondrial DNA sequence of the European flat oyster Ostrea edulis confirms Ostreidae classification. BMC research notes, 4400. https://doi.org/10.1186/1756-0500-4-400
Danic-Tchaleu, Gwenaelle, et al. "Complete mitochondrial DNA sequence of the European flat oyster Ostrea edulis confirms Ostreidae classification." BMC research notes vol. 4 (2011): 400. doi: https://doi.org/10.1186/1756-0500-4-400
Danic-Tchaleu G, Heurtebise S, Morga B, Lapègue S. Complete mitochondrial DNA sequence of the European flat oyster Ostrea edulis confirms Ostreidae classification. BMC Res Notes. 2011 Oct 12;4:400. doi: 10.1186/1756-0500-4-400. PMID: 21989403; PMCID: PMC3214155.
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The flexible Ba7UM2S12.5O0.5 (M = V, Fe) compounds: syntheses, structures and spectroscopic, resistivity, and electronic properties.

Inorganic chemistry

Mesbah A, Stojko W, Malliakas CD, Lebègue S, Clavier N, Ibers JA.
PMID: 24107107
Inorg Chem. 2013 Oct 21;52(20):12057-63. doi: 10.1021/ic401871x. Epub 2013 Oct 09.

Two new compounds, Ba7UV2S12.5O0.5 and Ba7UFe2S12.5O0.5, have been synthesized in fused-silica tubes by the direct combinations of V or Fe with U, BaS, and S at 1223 K. The compound Ba7UV2S12.5O0.5 crystallizes at 100 K in the Cs7Cd3Br17 structure...

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Mesbah A, Stojko W, Malliakas CD, et al. The flexible Ba7UM2S12.5O0.5 (M = V, Fe) compounds: syntheses, structures and spectroscopic, resistivity, and electronic properties. Inorg Chem. 2013;52(20):12057-63doi: 10.1021/ic401871x.
Mesbah, A., Stojko, W., Malliakas, C. D., Lebègue, S., Clavier, N., & Ibers, J. A. (2013). The flexible Ba7UM2S12.5O0.5 (M = V, Fe) compounds: syntheses, structures and spectroscopic, resistivity, and electronic properties. Inorganic chemistry, 52(20), 12057-63. https://doi.org/10.1021/ic401871x
Mesbah, Adel, et al. "The flexible Ba7UM2S12.5O0.5 (M = V, Fe) compounds: syntheses, structures and spectroscopic, resistivity, and electronic properties." Inorganic chemistry vol. 52,20 (2013): 12057-63. doi: https://doi.org/10.1021/ic401871x
Mesbah A, Stojko W, Malliakas CD, Lebègue S, Clavier N, Ibers JA. The flexible Ba7UM2S12.5O0.5 (M = V, Fe) compounds: syntheses, structures and spectroscopic, resistivity, and electronic properties. Inorg Chem. 2013 Oct 21;52(20):12057-63. doi: 10.1021/ic401871x. Epub 2013 Oct 09. PMID: 24107107.
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Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene.

Beilstein journal of nanotechnology

Rocca D, Abboud A, Vaitheeswaran G, Lebègue S.
PMID: 28690969
Beilstein J Nanotechnol. 2017 Jun 29;8:1338-1344. doi: 10.3762/bjnano.8.135. eCollection 2017.

Phosphorene has recently attracted significant interest for applications in electronics and optoelectronics. Inspired by this material an ab initio study was carried out on new two-dimensional binary materials with a structure analogous to phosphorene. Specifically, carbon and silicon monochalcogenides...

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Rocca D, Abboud A, Vaitheeswaran G, et al. Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene. Beilstein J Nanotechnol. 2017;8:1338-1344doi: 10.3762/bjnano.8.135.
Rocca, D., Abboud, A., Vaitheeswaran, G., & Lebègue, S. (2017). Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene. Beilstein journal of nanotechnology, 81338-1344. https://doi.org/10.3762/bjnano.8.135
Rocca, Dario, et al. "Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene." Beilstein journal of nanotechnology vol. 8 (2017): 1338-1344. doi: https://doi.org/10.3762/bjnano.8.135
Rocca D, Abboud A, Vaitheeswaran G, Lebègue S. Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene. Beilstein J Nanotechnol. 2017 Jun 29;8:1338-1344. doi: 10.3762/bjnano.8.135. eCollection 2017. PMID: 28690969; PMCID: PMC5496568.
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An ab initio study of the electronic structure of indium and gallium chalcogenide bilayers.

The Journal of chemical physics

Ayadi T, Debbichi L, Said M, Lebègue S.
PMID: 28938806
J Chem Phys. 2017 Sep 21;147(11):114701. doi: 10.1063/1.4997233.

Using first principle calculations, we have studied the structural and electronic properties of two dimensional bilayers of indium and gallium chalcogenides. With density functional theory corrected for van der Waals interactions, the different modes of stacking were investigated in...

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Ayadi T, Debbichi L, Said M, et al. An ab initio study of the electronic structure of indium and gallium chalcogenide bilayers. J Chem Phys. 2017;147(11):114701doi: 10.1063/1.4997233.
Ayadi, T., Debbichi, L., Said, M., & Lebègue, S. (2017). An ab initio study of the electronic structure of indium and gallium chalcogenide bilayers. The Journal of chemical physics, 147(11), 114701. https://doi.org/10.1063/1.4997233
Ayadi, T, et al. "An ab initio study of the electronic structure of indium and gallium chalcogenide bilayers." The Journal of chemical physics vol. 147,11 (2017): 114701. doi: https://doi.org/10.1063/1.4997233
Ayadi T, Debbichi L, Said M, Lebègue S. An ab initio study of the electronic structure of indium and gallium chalcogenide bilayers. J Chem Phys. 2017 Sep 21;147(11):114701. doi: 10.1063/1.4997233. PMID: 28938806.
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Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO.

The Journal of chemical physics

Fischer M, Kim WJ, Badawi M, Lebègue S.
PMID: 30849891
J Chem Phys. 2019 Mar 07;150(9):094102. doi: 10.1063/1.5085394.

Density functional theory (DFT) calculations using sixteen different approaches, fourteen of which were designed to include dispersion interactions [DFT + D and van der Waals (vdW)-DF methods], were performed for a set of sixteen framework compounds with either SiO

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Fischer M, Kim WJ, Badawi M, et al. Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO. J Chem Phys. 2019;150(9):094102doi: 10.1063/1.5085394.
Fischer, M., Kim, W. J., Badawi, M., & Lebègue, S. (2019). Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO. The Journal of chemical physics, 150(9), 094102. https://doi.org/10.1063/1.5085394
Fischer, Michael, et al. "Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO." The Journal of chemical physics vol. 150,9 (2019): 094102. doi: https://doi.org/10.1063/1.5085394
Fischer M, Kim WJ, Badawi M, Lebègue S. Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO. J Chem Phys. 2019 Mar 07;150(9):094102. doi: 10.1063/1.5085394. PMID: 30849891.
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uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding.

Journal of the American Chemical Society

Kim M, Kim WJ, Gould T, Lee EK, Lebègue S, Kim H.
PMID: 31920085
J Am Chem Soc. 2020 Feb 05;142(5):2346-2354. doi: 10.1021/jacs.9b11589. Epub 2020 Jan 24.

Materials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficiency and accuracy. However, to accurately predict structures...

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Kim M, Kim WJ, Gould T, et al. uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding. J Am Chem Soc. 2020;142(5):2346-2354doi: 10.1021/jacs.9b11589.
Kim, M., Kim, W. J., Gould, T., Lee, E. K., Lebègue, S., & Kim, H. (2020). uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding. Journal of the American Chemical Society, 142(5), 2346-2354. https://doi.org/10.1021/jacs.9b11589
Kim, Minho, et al. "uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding." Journal of the American Chemical Society vol. 142,5 (2020): 2346-2354. doi: https://doi.org/10.1021/jacs.9b11589
Kim M, Kim WJ, Gould T, Lee EK, Lebègue S, Kim H. uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding. J Am Chem Soc. 2020 Feb 05;142(5):2346-2354. doi: 10.1021/jacs.9b11589. Epub 2020 Jan 24. PMID: 31920085.
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Showing 1 to 12 of 82 entries