My research interests lie at the intersection of density functional theory (DFT), machine learning (ML)-accelerated tools for the design of novel materials, modeling and simulation, and group theory applications in condensed matter. In particular, I am interested in computational materials science for inverse materials design and accelerated materials discovery, with emphasis on first-principles modeling and simulation, electronic characterization of functional materials, and machine-learning–assisted workflows.

This research plan and personal statement helped me to win the NSF Graduate Research Fellowship in 2022! For applicant classification purposes, I was a Level 1 applicant (undergraduate senior planning to enroll in graduate school next fall). Read more about NSF GRF here and see the 2022 awards list here.

Stabilizing Structural Transitional States between 1- and 2-Dimensional Topologies via Hydrogen Bond-Mediated Crystal Engineering

A. Ladera*, M. Aleksich*, A. LaMonica, K. Christensen, D. Paley, et al (2025). Revied and resubmitted. *Denotes equal authorship.

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems (pp 144-146).

Xuan Zhang et al (2025). Foundations and Trends in Machine Learning. [Arxiv].

Induced Chirality in Bioinorganic Metal Organic Chalcogenolates Nanowires

A Ladera*, Q. Fan*, D.W. Paley, D. M. Tchon, A. Rasamsetty, H. Nyiera, D. W. Mittan-Moreau, C. D. Liyanage, M. C. Willson, M. Aleksich, E. A. Schriber, et al. (2025). In preparation. *Denotes equal authorship.

Fluorescent 1D Metal Organic Chalcogenolates

(2025) In preparation.

Strain phase equilibria and phase-field method of ferroelectric polydomain: A case study of monoclinic KxNa1-xNbO3 films

B. Wang, M.J. Zhou, A Ladera, L.Q. Chen (2024). Journal of the American Ceramic Society .

Machine learning reveals memory of the parent phases in ferroelectric relaxors Ba(Ti1-x,Zrx)O3.

A, Ladera, R. Kashikar, S. Lisenkov, and I. Ponomareva (2023). Advanced Theory and Simulations. [Arxiv].

Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character Across Known Transition Metal Complex Ligands

C. Duan, A. Ladera, J. C.-L. Liu, M. G. Taylor, I. R. Ariyarathna, and H. J. Kulik (2022). Journal of Chemical Theory and Computation. 1549-9618. [Arxiv].

Phase diagrams, superdomains, and superdomain walls in (Kx , Na1-xNb)O3 epitaxial thin films

M.J. Zhou, B. Wang, A. Ladera, L. Bogula, H.X. Liu, L.Q. Chen, and C.W. Nan (2021). Acta Materialia, 215, 117038.

Ba(Ti1-x, Zrx)O3 relaxors: Dynamic ferroelectrics in the gigahertz frequency range

S. Lisenkov, A. Ladera, and I. Ponomareva. (2020). Physical Review B, 102, 224109.

Temperature Dependence of Three-Dimensional Domain Wall Arrangement in Ferroelectric K0.9Na0.1NbO3 Epitaxial Thin Films

M. Schmidbauer, L. Bogula, B. Wang, M. Hanke, L. von Helden, A. Ladera, J.J. Wang, L.Q. Chen, and J. Schwarzkopf (2020). Journal of Applied Physics. 128.

The Design Space of Novel Metal Organic Chalcogenolates

A. Ladera, A. M. Tehrani, and T. Smidt. Oral presentation session presented at: American Physical Society March Meeting, 2024 Apr 3-8; Minneapolis, MN.

The Design Space of Novel Metal Organic Chalcogenolates

A. Ladera, A. M. Tehrani, and T. Smidt. Oral presentation session presented at: American Physical Society March Meeting, 2024 Apr 3-8; Minneapolis, MN.

Leveraging Density Functional Theory and Geometric Tunability in the Design of Novel Metal Organic Chalcogenolates

A. Ladera, A. M. Tehrani, and T. Smidt. Oral presentation session presented at: Materials Research Society Fall Meeting and Exhibit, 2023 November 28; Hynes Convention Center, Boston, MA.

Leveraging Density Functional Theory in the Design of Novel Metal Organic Chalcogenolates

A. Ladera, A. M. Tehrani, and T. Smidt. Oral presentation session presented at: MOCha Madness Collaboration; 2023 July 14-16; University of Conneticut, Storrs, CT.

Ferroelectric Phase Transitions in Strained K0.9Na0.1NbO3 Epitaxial Films Studied by in situ X-Ray Diffraction and Three-Dimensional Phase-Field Simulations

M. Schmidbauer, L. Bogula, , B. Wang, M. Hanke, L. von Helden, A. Ladera, J.J. Wang, L.Q. Chen, and J. Schwarzkopf. Oral presentation session presented at: International Conference on Advances in Functional Materials (AAAFM) at UCLA; 2021 August 18-20; University of California, Los Angeles, CA.