31 citations · 120 across the 25 of their papers we have counts for
31 papers
Fully Automated Wannier Disentanglement via Projectability Selection in Gaussian and Augmented Plane-Wave Frameworks
William P. Comaskey, Jose L. Mendoza-Cortes
Constructing the frozen manifold for entangled bands requires balancing exact reproduction of the target bands with sufficient variational freedom to build a well-localized subspac…
Can Strain or Anion Interchange Make an Unstable Structure Stable? Energetics, Lattice Dynamics and Strain-Tunable Band Gaps of Lithium Chalcohalide Antiperovskites (Li) and their Anion Interchange Variants (Li)
Ismail A. Buliyaminu, Ehsan Gowdini, Phillip Duxbury +1
Lithium chalcohalide antiperovskites are a promising, non-toxic alternative to lead halide perovskites, with potential as solid electrolytes for Li-ion batteries. we computationall…
How Does Intercalation Reshape Layered Structures? A First-Principles Study of Sodium Insertion in Layered Potassium Birnessite
Adriana Lee Punaro, Daniel Maldonado-Lopez, Jorge L. Cholula-Díaz +2
This study presents a first-principles study at the level of hybrid-level density functional theory of the sodium intercalation process in a layered potassium birnessite (a layered…
Ferrocene-functionalized covalent organic framework exceeding the ultimate hydrogen storage targets: a first-principles multiscale computational study
Marcus Djokic, Jose L. Mendoza-Cortes
The development of efficient hydrogen storage materials is crucial for advancing the hydrogen economy and meeting the U.S. Department of Energy's targets of 6.5 wt% and 50 g H<sub>…
A first-principles theoretical study on two-dimensional MX and MX metal halides: bandgap engineering, magnetism, and catalytic descriptors
Yu-Hsiu Lin, Daniel Maldonado-Lopez, Jose L. Mendoza-Cortes
Metal halides, particularly MX and MX compounds (where M represents metal elements and X = F, Cl, Br, I), have attracted significant interest due to their diverse electronic an…
Enhanced activity in layered-metal-oxide-based oxygen evolution catalysts by layer-by-layer modulation of metal ion identity
Ran Ding, Daniel Maldonado-Lopez, Jacob E. Henebry +2
Few-layered potassium nickel and cobalt oxides show drastic differences in catalytic activity based on metal ion preorganization. Uniform compositions $[(\mathrm{CoO}_2/\mathrm{K})…
Terahertz control of surface topology probed with subatomic resolution
Vedran Jelic, Stefanie Adams, Daniel Maldonado-Lopez +4
Light-induced phase transitions offer a method to dynamically modulate topological states in bulk complex materials. Yet, next-generation devices demand nanoscale architectures wit…
Nitrogen-containing Surface Ligands Lead to False Positives for Photofixation of N on Metal Oxide Nanocrystals: An Experimental and Theoretical Study
Daniel Maldonado-Lopez, Po-Wei Huang, Karla R. Sanchez-Lievanos +4
Many ligands commonly used to prepare nanoparticle catalysts with precise nanoscale features contain nitrogen (e.g., oleylamine); here, we found that the use of nitrogen-containing…
Beyond Lithium-Ion Batteries: Are Effective Electrodes Possible for Alkaline and Other Alkali Elements? Exploring Ion Intercalation in Surface-Modified Few-Layer Graphene and Examining Layer Quantity and Stages
Yu-Hsiu Lin, Jose L. Mendoza-Cortes
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinat…
How Can We Engineer Electronic Transitions Through Twisting and Stacking in TMDC Bilayers and Heterostructures? A First-Principles Approach
Yu-Hsiu Lin, William P. Comaskey, Jose L. Mendoza-Cortes
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX transition metal dichalcogenides (TMDCs) (M = Mo…
Transforming Materials Discovery for Artificial Photosynthesis: High-Throughput Screening of Earth-Abundant Semiconductors
Sean M. Stafford, Alexander Aduenko, Marcus Djokic +2
We present a highly efficient workflow for designing semiconductor structures with specific physical properties, which can be utilized for a range of applications, including photoc…
MultiBinding Sites United in Covalent-Organic Frameworks (MSUCOF) for H Storage and Delivery at Room Temperature
Marcus Djokic, Jose L. Mendoza-Cortes
The storage of hydrogen gas (H) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitiou…
Rare Isotope-Containing Diamond Color Centers for Fundamental Symmetry Tests
Ian M. Morris, Kai Klink, Jaideep T. Singh +3
Detecting a non-zero electric dipole moment (EDM) in a particle would unambiguously signify physics beyond the Standard Model. A potential pathway towards this is the detection of…
Obtaining transferable chemical insight from solving machine-learning classification problems: Thermodynamical properties prediction, atomic composition as good as Coulomb matrix
Leon Alday-Toledo, Roberto Bernal-Jaquez, Saul Zapotecas-Martinez +1
Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual expe…
Spin Current Density Functional Theory of the Quantum Spin-Hall Phase
William P. Comaskey, Filippo Bodo, Alessandro Erba +2
The spin current density functional theory (SCDFT) is the generalization of the standard DFT to treat a fermionic system embedded in the effective external field produced by the sp…
A poset version of Ramanujan results on Eulerian numbers and zeta values
Eric Dolores-Cuenca, Jose L. Mendoza-Cortes
We explore the operad of finite posets and its algebras. We use order polytopes to investigate the combinatorial properties of zeta values. By generalizing a family of zeta value i…
Relativistic Quantum Calculations to Understand the Contribution of f-Orbitals and Chemical Bonding of Actinides with Organic Ligands
Andy D. Zapata-Escobar, Srimanta Pakhira, Joaquin Barroso-Flores +2
The nuclear waste problem is one of the main interests of the rare earth and actinide elements chemistry. Studies of Actinide-containing compounds are at the frontier of the applic…
Polychrony as Chinampas
Eric Dolores-Cuenca, Jose Antonio Arciniega-Nevarez, Anh Nguyen +5
In this paper, we study the flow of signals through linear paths with the nonlinear condition that a node emits a signal when it receives external stimuli or when two incoming sign…
The Quantum Nature in the Interaction of Molecular Hydrogen with Porous Materials: Implications for Practical Hydrogen Storage
Srimanta Pakhira, Jose L. Mendoza-Cortes
The storage of hydrogen (H) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H storage at mild condition remain…
Understanding disorder in 2D materials: the case of carbon doping of Silicene
Ricardo Pablo-Pedro, Miguel Angel Magana-Fuentes, Marcelo Videa +4
We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations.…
Designing a path towards superconductivity through magnetic exchange in transition-metal intercalated bilayer graphene
Kevin P. Lucht, A. D. Mahabir, A. Alcantara +3
This study examines the potential of superconductivity in transition metal (TM) intercalated bilayer graphene through a systematic study of the electronic and magnetic properties.…
Using a High-Throughput Screening Algorithm and relativistic Density Functional Theory to Find Chelating Agents for Separation of Radioactive Waste
Ashley Gannon, Stephanie Marxsen, Kevin Mueller +2
Dangerous radioactive waste leftover from the Cold War era nuclear weapons production continues to contaminate sixteen sites around the United States. Although many challenges and…
Reaction Mechanism of the Selective Reduction of CO to CO by a Tetraaza [CoNH] Complex in the Presence of Protons
Alejandro J. Garza, Srimanta Pakhira, Alexis T. Bell +2
The tetraaza [CoNH] complex (\textbf{1}) is remarkable for its ability to selectively reduce CO to CO with 45\% Faradaic efficiency and a CO to H rat…
Tuning the Dirac Cone of Bilayer and Bulk Structure Graphene by Intercalating First Row Transition Metals using First Principles Calculations
Srimanta Pakhira, Jose L. Mendoza-Cortes
Modern nanoscience has focused on two-dimensional (2D) layer structure materials which have garnered tremendous attention due to their unique physical, chemical and electronic prop…