J. A. Santana

发表

Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo.

Jeongnim Kim, P. Kent, J. Krogel, 2014, The Journal of chemical physics.

Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices.

P. Kent, J. Krogel, S. Pantelides, 2017, Journal of chemical theory and computation.

Interactions between interfacial water and CO adsorbed on Pt and Pt–Ru alloy surfaces under electrochemical conditions: Density-functional theory study

Y. Ishikawa, J. A. Santana, 2010 .

Relativistic R-matrix close-coupling method based on the effective many-body Hamiltonian: electron-impact excitation of electric dipole-allowed and spin-forbidden transitions of the S4 + ion

Y. Ishikawa, J. A. Santana, 2010 .

Successes and failures of Hubbard-corrected density functional theory: the case of Mg doped LiCoO2.

Jeongnim Kim, P. Kent, F. Reboredo, 2014, The Journal of chemical physics.

DFT and thermodynamics calculations of surface cation release in LiCoO2

R. Hamers, E. Laudadio, S. Mason, 2019, Applied Surface Science.

Linear correlation models for the redox potential of organic molecules in aqueous solutions

Dalvin D. Méndez-Hernández, J. A. Santana, Jessica C. Ortiz-Rodríguez, 2019, Journal of Molecular Modeling.

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo.

P. Kent, J. Krogel, F. Reboredo, 2016, The Journal of chemical physics.

K-shell X-ray transition energies of multi-electron ions of silicon and sulfur

G. Brown, P. Beiersdorfer, N. Hell, 2017 .

Electron confinement and magnetism of (LaTiO3)1/(SrTiO3)5 heterostructure: A diffusion quantum Monte Carlo study.

J. Krogel, S. Okamoto, F. Reboredo, 2019, Journal of chemical theory and computation.

Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene.

E. Aktürk, F. Reboredo, F. Ersan, 2018, The Journal of chemical physics.

DFT Calculations of the Adsorption States of O2 on OH/H2O-Covered Pt(111)

J. A. Santana, 2020, Electrocatalysis.

Multireference Møller–Plesset perturbation theory results on levels and transition rates in Al-like ions of iron group elements

Y. Ishikawa, E. Träbert, J. A. Santana, 2009 .

Density-functional theory study of interactions between water and carbon monoxide adsorbed on platinum under electrochemical conditions

Y. Ishikawa, J. A. Santana, 2009 .

Selective CO2 Adsorption on Metal-Organic Frameworks Based on Trinuclear Cu3-Pyrazolato Complexes: An Experimental and Computational Study

R. Raptis, A. J. Hernández-Maldonado, José N. Primera-Pedrozo, 2013 .

Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations.

J. A. Santana, Tania C Fernández-Félix, 2022, Surface science.

A density-functional theory study of electrochemical adsorption of sulfuric acid anions on Pt(111).

Y. Ishikawa, C. Cabrera, J. A. Santana, 2010, Physical chemistry chemical physics : PCCP.

Hydrogen adsorption on and spillover from Au- and Cu-supported Pt3 and Pd3 clusters: a density functional study.

N. Rösch, J. A. Santana, 2012, Physical chemistry chemical physics : PCCP.

Electrochemical Hydrogen Oxidation on Pt(100): a Combined Direct Molecular Dynamics/Density Functional Theory Study

Y. Ishikawa, J. Saavedra-Arias, J. A. Santana, 2015, Electrocatalysis.

Catalytic effect of ZSM-5 zeolite and HY-340 niobic acid on the pyrolysis of industrial kraft lignins

C. Ataíde, J. A. Santana, W. S. Carvalho, 2018 .

Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3.

P. Kent, J. Krogel, F. Reboredo, 2017, The Journal of chemical physics.

Strain and Low-Coordination Effects on Monolayer Nanoislands of Pd and Pt on Au(111): A Comparative Analysis Based on Density Functional Results.

N. Rösch, J. A. Santana, Joshua Meléndez-Rivera, 2020, The journal of physical chemistry. C, Nanomaterials and interfaces.

Relativistic MR-MP Energy Levels for L-shell Ions of Sulfur and Argon

P. Beiersdorfer, J. A. Santana, Emmanuel J. Morales Butler, 2018, The Astrophysical journal. Supplement series.

Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: Density functional theory calculations.

J. A. Santana, Christopher R Bernard Rodríguez, 2018, The Journal of chemical physics.

Density-functional theory study of the reaction pathway for methanol demethanation on Nin+ (n = 3,4)

Y. Ishikawa, J. A. Santana, Juan M. López-Encarnación, 2011 .

A combined experimental and theoretical study of gas sorption on nanoporous silver triazolato metal–organic frameworks

Y. Ishikawa, J. Saavedra-Arias, R. Raptis, 2014 .

Relativistic MR–MP Energy Levels for L-shell Ions of Silicon

P. Beiersdorfer, J. A. Santana, N. A. Lopez-Dauphin, 2018, The Astrophysical journal. Supplement series.

Resonance and intercombination lines in Mg-like ions of atomic numbers Z=13–92

E. Träbert, J. A. Santana, 2015 .

Isoelectronic trends of the E1-forbidden decay rates of Al-, Si-, P-, and S-like ions of Cl, Ti, Mn, Cu, and Ge

Y. Ishikawa, M. Grieser, C. Krantz, 2012 .

Relativistic MR-MP calculations of the energy levels and transition probabilities in Ni- to Kr-like Pt ions

Y. Ishikawa, E. Träbert, J. A. Santana, 2014 .

Atomic lifetime measurements on forbidden transitions of Al-, Si-, P- and S-like ions at a heavy-ion storage ring

Y. Ishikawa, J. Hoffmann, C. Krantz, 2009 .

Electron-correlation effects on the 3C to 3D line-intensity ratio in the Ne-like ions Ar8+ to Kr26+

P. Beiersdorfer, E. Träbert, J. Lepson, 2015 .

Relativistic MR-MP Energy Levels for K-like Fe

Y. Ishikawa, P. Beiersdorfer, J. A. Santana, 2020, The Astrophysical Journal Supplement Series.

Relativistic MR-MP energy levels: Low-lying states in the Mg isoelectronic sequence

J. A. Santana, 2016 .

Relativistic multireference many-body perturbation theory for open-shell ions with multiple valence shell electrons: the transition rates and lifetimes of the excited levels in chlorinelike Fe X

Y. Ishikawa, E. Träbert, J. A. Santana, 2009 .

Effective collision strengths for electron-impact excitation of transitions within the ground 1s2 2s2 2p4 manifold of O-like Fe18+

Y. Ishikawa, J. A. Santana, 2009 .

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO.

J. Krogel, F. Reboredo, J. A. Santana, 2015, The Journal of chemical physics.

Hydrogen Adsorption on Au-Supported Pt and Pd Nanoislands: A Computational Study of Hydrogen Coverage Effects.

J. A. Santana, Joshua Meléndez-Rivera, 2021, The journal of physical chemistry. C, Nanomaterials and interfaces.

DFT Calculations of the Electrochemical Adsorption of Sulfuric Acid Anions on the Pt(110) and Pt(100) Surfaces

Y. Ishikawa, J. A. Santana, 2019, Electrocatalysis.

Monolayer Nanoislands of Pt on Au and Cu: A First-Principles Computational Study

N. Rösch, S. Krüger, J. A. Santana, 2014 .

Metal-Supported Metal Clusters: A Density Functional Study of Pt3 and Pd3

N. Rösch, J. A. Santana, 2012 .

Separation of CO2 from light gas mixtures using nanoporous silicoaluminophosphate sorbents: Effect of multiple-step ion exchange and adsorption mechanism via computational studies

Y. Ishikawa, R. Fu, A. J. Hernández-Maldonado, 2010 .

Simulation of Metal-Supported Metal-Nanoislands: A Comparison of DFT Methods.

J. A. Santana, Gabriel A Vázquez-Lizardi, Louis A Ruiz-Casanova, 2021, Surface science.

Intercombination Transitions in the n = 4 Shell of Zn-, Ga-, and Ge-Like Ions of Elements Kr through Xe

P. Quinet, P. Palmeri, E. Träbert, 2018, Atoms.

Stabilizing polysulfide-shuttle in a Li–S battery using transition metal carbide nanostructures

L. Arava, D. Gopalakrishnan, G. Babu, 2016 .

Electrochemical Hydrogen Oxidation on Pt(110): A Combined Direct Molecular Dynamics/Density Functional Theory Study

Y. Ishikawa, J. A. Santana, Juan J. Mateo, 2010 .

Pseudopotentials for quantum Monte Carlo studies of transition metal oxides

J. Krogel, F. Reboredo, J. A. Santana, 2016 .

Density Functional Calculations of the Sequential Adsorption of Hydrogen on Single Atom and Small Clusters of Pd and Pt Supported on Au(111)

J. A. Santana, Joshua Meléndez-Rivera, 2022, Electrocatalysis.