Trends in the adsorption of 3d transition metal atoms onto graphene and nanotube surfaces: a DFT study and molecular orbital analysis H Valencia, A Gil, G Frapper
The Journal of Physical Chemistry C 114 (33), 14141-14153, 2010
233 2010 Trends in the hydrogen activation and storage by adsorbed 3d transition metal atoms onto graphene and nanotube surfaces: A DFT study and molecular orbital analysis H Valencia, A Gil, G Frapper
The Journal of Physical Chemistry C 119 (10), 5506-5522, 2015
77 2015 Thermodynamic analysis of (0001) and (0001^^¯) GaN metalorganic vapor phase epitaxy A Kusaba, Y Kangawa, P Kempisty, H Valencia, K Shiraishi, Y Kumagai, ...
Japanese Journal of Applied Physics 56 (7), 070304, 2017
49 2017 Ab initio study of EMIM-BF4 crystal interaction with a Li (100) surface as a model for ionic liquid/Li interfaces in Li-ion batteries H Valencia, M Kohyama, S Tanaka, H Matsumoto
The Journal of Chemical Physics 131 (24), 2009
49 2009 Ab initio study of H Valencia, M Kohyama, S Tanaka, H Matsumoto
Physical Review B—Condensed Matter and Materials Physics 78 (20), 205402, 2008
46 2008 First-principles study of EMIM-FAFSA molecule adsorption on a Li (100) surface as a model for Li-ion battery electrodes H Valencia, M Kohyama, S Tanaka, H Matsumoto
The Journal of Physical Chemistry C 116 (15), 8493-8509, 2012
35 2012 Effect of palladium on the reducibility of Mn based materials: correlation with methane oxidation activity A Baylet, S Royer, C Labrugère, H Valencia, P Marecot, JM Tatibouët, ...
Physical Chemistry Chemical Physics 10 (39), 5983-5992, 2008
31 2008 Prediction of Novel Tin Nitride Snx y B Wang, R Larhlimi, H Valencia, F Guégan, G Frapper
The Journal of Physical Chemistry C 124 (15), 8080-8093, 2020
30 2020 Computational discovery of two-dimensional copper chalcogenides S Faraji, B Wang, HO Valencia, G Frapper
Physical Review Materials 5 (12), 124007, 2021
8 2021 New developments in the GDIS simulation package: Integration of VASP and USPEX H Okadome Valencia, B Wang, G Frapper, AL Rohl
Journal of Computational Chemistry 42 (22), 1602-1626, 2021
6 2021 Ab initio study of GaAs (100) surface stability over As2, H2 and N2 as a model for vapor-phase epitaxy of GaAs1− xNx H Valencia, Y Kangawa, K Kakimoto
Journal of Crystal Growth 432, 6-14, 2015
4 2015 Demonstrating quantum computation for quasiparticle band structures T Ohgoe, H Iwakiri, M Kohda, K Ichikawa, YO Nakagawa, HO Valencia, ...
Physical Review Research 6 (2), L022022, 2024
2 2024 High-pressure polycrystalline thin-film synthesis and semiconducting property of platinum pernitride K Niwa, T Iizuka, M Kurosawa, Y Nakamura, H Okadome Valencia, ...
AIP Advances 12 (5), 2022
2 2022 1. イオン液体/Li 金属界面の第一原理計算: リチウムイオン電池の電解質設計に向けて 香山正憲， 田中真悟， 松本一
Electrochemistry 80 (11), 920-924, 2012
2 2012 Applications de la chimie quantique. Surfaces de molybdène nues et carburées, fonctionnalisation d'une surface carbonée (graphite ou nanotube) par un métal de transition et … H Valencia
Université de Poitiers, 2006
2 2006 Demonstrating Quantum Computation for Quasiparticle Band Structures H Iwakiri, T Ohgoe, M Kohda, K Ichikawa, Y Nakagawa, H Valencia, ...
APS March Meeting Abstracts 2024, K51. 007, 2024
2024 Supplementary information: New developments in the GDIS simulation package: integration of VASP and USPEX. HO Valencia, B Wang, G Frapper, AL Rohl
2021 Prediction of Novel Tin Nitride SnₓNy Phases Under Pressure B Wang, R Larhlimi, H Valencia, F Guégan, G Frapper
2020 Chemical beam epitaxy of GaAs1-xNx using MMHy and DMHy precursors, modeled by ab initio study of GaAs (100) surfaces stability over As2, H2 and N2 H Valencia, Y Kangawa, K Kakimoto
Journal of Crystal Growth 468, 557-561, 2017
2017 Ab initio model for GaAs1− xNx chemical beam epitaxy using GaAs (100) surface stability over As2, H2, and N2 H Valencia, Y Kangawa, K Kakimoto
Japanese Journal of Applied Physics 56 (6), 060306, 2017
2017 
Gilles FrapperProfessor of applied quantum chemistryZweryfikowany adres z univ-poitiers.fr