Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TM n systems for n= 2–15): A density functional theory … AS Chaves, MJ Piotrowski, JLF Da Silva Physical chemistry chemical physics 19 (23), 15484-15502, 2017 | 176 | 2017 |
The Role of Charge States in the Atomic Structure of Cun and Ptn (n = 2–14 atoms) Clusters: A DFT Investigation AS Chaves, GG Rondina, MJ Piotrowski, P Tereshchuk, JLF Da Silva The Journal of Physical Chemistry A 118 (45), 10813-10821, 2014 | 120 | 2014 |
Theoretical study of the structural, energetic, and electronic properties of 55-atom metal nanoclusters: a DFT investigation within van der Waals corrections, spin–orbit … MJ Piotrowski, CG Ungureanu, P Tereshchuk, KEA Batista, AS Chaves, ... The Journal of Physical Chemistry C 120 (50), 28844-28856, 2016 | 97 | 2016 |
Structure, Electronic, and Magnetic Properties of Binary PtnTM55–n (TM = Fe, Co, Ni, Cu, Zn) Nanoclusters: A Density Functional Theory Investigation D Guedes-Sobrinho, RK Nomiyama, AS Chaves, MJ Piotrowski, ... The Journal of Physical Chemistry C 119 (27), 15669-15679, 2015 | 92 | 2015 |
Ethanol and water adsorption on transition-metal 13-atom clusters: A density functional theory investigation within van der Waals corrections L Zibordi-Besse, P Tereshchuk, AS Chaves, JLF Da Silva The Journal of Physical Chemistry A 120 (24), 4231-4240, 2016 | 54 | 2016 |
Structural formation of binary PtCu clusters: A density functional theory investigation AS Chaves, GG Rondina, MJ Piotrowski, JLF Da Silva Computational Materials Science 98, 278-286, 2015 | 51 | 2015 |
Glycerol adsorption on platinum surfaces: a density functional theory investigation with van der Waals corrections P Tereshchuk, AS Chaves, JLF Da Silva The Journal of Physical Chemistry C 118 (28), 15251-15259, 2014 | 49 | 2014 |
Theoretical investigation of the adsorption properties of CO, NO, and OH on monometallic and bimetallic 13-atom clusters: the example of Cu13, Pt7Cu6, and Pt13 AS Chaves, MJ Piotrowski, D Guedes-Sobrinho, JLF Da Silva The Journal of Physical Chemistry A 119 (47), 11565-11573, 2015 | 42 | 2015 |
Ultralow and anisotropic thermal conductivity in semiconductor As 2 Se 3 RL González-Romero, A Antonelli, AS Chaves, JJ Meléndez Physical chemistry chemical physics 20 (3), 1809-1816, 2018 | 25 | 2018 |
A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y–Tc and Pt KEA Batista, MJ Piotrowski, AS Chaves, JLF Da Silva The Journal of Chemical Physics 144 (5), 2016 | 18 | 2016 |
Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe AS Chaves, RL González-Romero, JJ Meléndez, A Antonelli Physical chemistry chemical physics 23 (2), 900-913, 2021 | 17 | 2021 |
Ab Initio Investigation of the Role of CO Adsorption on the Physical Properties of 55-Atom PtCo Nanoalloys D Guedes-Sobrinho, RLH Freire, AS Chaves, JLF Da Silva The Journal of Physical Chemistry C 121 (49), 27721-27732, 2017 | 16 | 2017 |
Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation AS Chaves, A Antonelli, DT Larson, E Kaxiras Physical Review B 102, 125116, 2020 | 14 | 2020 |
Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation AS Chaves, A Antonelli, DT Larson, E Kaxiras arXiv:2006.16954, 2020 | 14 | 2020 |
Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au55 and Pt55 nanoclusters D Guedes-Sobrinho, AS Chaves, MJ Piotrowski, JLF Da Silva The Journal of Chemical Physics 146 (16), 2017 | 12 | 2017 |
Microscopic origin of the high thermoelectric figure of merit of -doped SnSe AS Chaves, DT Larson, E Kaxiras, A Antonelli Physical Review B 104 (11), 115204, 2021 | 9 | 2021 |
Out-of-plane thermoelectric performance for -doped GeSe AS Chaves, DT Larson, E Kaxiras, A Antonelli Physical Review B 105 (20), 205201, 2022 | 6 | 2022 |
Novos resultados teóricos e experimentais para a técnica Z-scan AS Chaves Universidade de São Paulo, 2010 | 6 | 2010 |
Thermoelectric transport properties with non-parabolicity, degeneracy and multiplicity of band edges: The case of anisotropic p-type SnSe A Chaves, J Melendez, R Gonzalez-Romero, A Antonelli APS March Meeting Abstracts 2019, R47. 013, 2019 | 1 | 2019 |
Estudo teórico das propriedades estruturais, eletrônicas e reatividade de clusters de metais de transição AS Chaves Universidade de São Paulo, 2015 | 1 | 2015 |