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, my goal is to encourage fast feedback loops between ML-proposed novel materials, experimental synthesis, and DFT-based characterization.

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.

Role of functional group identity at meta position on silver benzenethiolate as a determinant of dimensionality and structural properties in MOChas

M. Aleksich*, A. Ladera*, A. LaMonica, T. Smidt, and J.N. Hohman (2024). In preparation. *Denotes equal authorship.

Induced Chirality in Bioinorganic Metal Organic Chalcogenolates Nanowires

Q. Fan*, A Ladera*, 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. (2024). In preparation. *Denotes equal authorship.

Fluorescent 1D Metal Organic Chalcogenolates: Insight into thiolated ligands that drive inorganic distortion and optoelectronic properties

(2024) 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 .

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

A. Ladera and T. Smidt (2023). arXiv. [Arxiv].

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.

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.

Exploring Transition Metal Complex Space with Computation and Artificial Neural Networks

A. Ladera, C. Duan, V. Vennelakanti, and H.J. Kulik. Poster session presented at: 36th Annual MIT Summer Research Program Research Forum; 2021 August 5; Massachusetts Institute of Technology, Cambridge MA.

Investigating the Structure-Property Relationship of the Ba(Ti1-x, Zrx)O3 Relaxor Ferroelectric via Machine Learning

A. Ladera and I. Ponomareva. Poster session presented at: 2021 USF Undergraduate Research Conference; 2021 April 1; University of South Florida, Tampa FL.

Phase-Field Simulations: Anisotropic Misfit Strain Phase Diagram of K0.5Na0.5NbO3 Thin Films

A. Ladera, B. Wang, J.J. Wang, and L.Q. Chen. Poster session presented at: 2019 Penn State REU Symposium; 2019 August 1; Penn State University, University Park PA.