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Juan A. Santana
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Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
JT Krogel, JA Santana, FA Reboredo
Physical Review B 93 (7), 075143, 2016
672016
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
JA Santana, JT Krogel, J Kim, PRC Kent,, FA Reboredo
The Journal of chemical physics 142 (16), 164705, 2015
662015
Electrochemical hydrogen oxidation on Pt (110): a combined direct molecular dynamics/density functional theory study
JA Santana, JJ Mateo, Y Ishikawa
The Journal of Physical Chemistry C 114 (11), 4995-5002, 2010
632010
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO
C Mitra, JT Krogel, JA Santana, FA Reboredo
The Journal of Chemical Physics 143 (16), 2015
502015
A density-functional theory study of electrochemical adsorption of sulfuric acid anions on Pt (111)
JA Santana, CR Cabrera, Y Ishikawa
Physical Chemistry Chemical Physics 12 (32), 9526-9534, 2010
472010
Stabilizing polysulfide-shuttle in a Li–S battery using transition metal carbide nanostructures
H Al Salem, VR Chitturi, G Babu, JA Santana, D Gopalakrishnan, ...
RSC advances 6 (111), 110301-110306, 2016
452016
DFT and thermodynamics calculations of surface cation release in LiCoO2
A Abbaspour-Tamijani, JW Bennett, DT Jones, N Cartagena-Gonzalez, ...
Applied surface science 515, 145865, 2020
432020
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
JA Santana, JT Krogel, PRC Kent, FA Reboredo
The Journal of chemical physics 144 (17), 2016
382016
Separation of CO2 from light gas mixtures using nanoporous silicoaluminophosphate sorbents: Effect of multiple-step ion exchange and adsorption mechanism via computational studies
AG Arévalo-Hidalgo, JA Santana, R Fu, Y Ishikawa, ...
Microporous and mesoporous materials 130 (1-3), 142-153, 2010
382010
Adsorption and diffusion of sulfur on the (111),(100),(110), and (211) surfaces of FCC metals: Density functional theory calculations
CR Bernard Rodríguez, JA Santana
The Journal of Chemical Physics 149 (20), 2018
332018
Atomic lifetime measurements on forbidden transitions of Al-, Si-, P-and S-like ions at a heavy-ion storage ring
E Träbert, J Hoffmann, C Krantz, A Wolf, Y Ishikawa, JA Santana
Journal of Physics B: Atomic, Molecular and Optical Physics 42 (2), 025002, 2008
332008
Hydrogen adsorption on and spillover from Au-and Cu-supported Pt 3 and Pd 3 clusters: a density functional study
JA Santana, N Rösch
Physical Chemistry Chemical Physics 14 (46), 16062-16069, 2012
322012
Multireference Mřller–Plesset perturbation theory results on levels and transition rates in Al-like ions of iron group elements
JA Santana, Y Ishikawa, E Träbert
Physica Scripta 79 (6), 065301, 2009
322009
Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3
JA Santana, JT Krogel, PRC Kent, FA Reboredo
The Journal of Chemical Physics 147, 034701, 2017
312017
Electron-correlation effects on the 3 C to 3 D line-intensity ratio in the Ne-like ions Ar 8+ to Kr 26+
JA Santana, JK Lepson, E Träbert, P Beiersdorfer
Physical Review A 91 (1), 012502, 2015
292015
Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO2
JA Santana, J Kim, PRC Kent, FA Reboredo
The Journal of Chemical Physics 141 (16), 2014
292014
Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene
Y Kadioglu, JA Santana, HD Özaydin, F Ersan, OÜ Aktürk, E Aktürk, ...
The Journal of chemical physics 148 (21), 2018
282018
Resonance and intercombination lines in Mg-like ions of atomic numbers
JA Santana, E Träbert
Physical Review A 91 (2), 022503, 2015
262015
Isoelectronic trends of the E1-forbidden decay rates of Al-, Si-, P-, and S-like ions of Cl, Ti, Mn, Cu, and Ge
E Traebert, M Grieser, C Krantz, R Repnow, A Wolf, FJ Diaz, Y Ishikawa, ...
Journal of Physics B: Atomic, Molecular and Optical Physics 45 (21), 215003, 2012
262012
Selective CO2 Adsorption on Metal-Organic Frameworks Based on Trinuclear Cu3-Pyrazolato Complexes: An Experimental and Computational Study
L Mathivathanan, J Torres-King, JN Primera-Pedrozo, OJ Garcia-Ricard, ...
Crystal growth & design 13 (6), 2628-2635, 2013
252013
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