01 · Computational Materials Chemistry
Mo migration in MoS₂/WS₂ heterostructures
I am using DFT and climbing-image NEB to study possible Mo migration pathways during ammonia-driven nitridation.
Boston University · Chemistry
Akash
Rijhsinghani
I am an undergraduate chemist at Boston University interested in using computation to understand materials and molecular systems. My work has taken me from atomistic simulations of solids to coarse-grained models of self-assembly, with a growing interest in the chemistry that connects structure, dynamics, and function.
Research
Different systems, same goal.
I have worked on both solid-state materials and soft molecular systems. What ties these projects together is a simple question: how can computational models help us understand why a chemical system behaves the way it does?
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02 · Molecular Simulation
Martini 3 modeling of DPC micelles
I am refining a Martini 3 model of DPC micelles and comparing its behavior with experimental SANS data, followed by atomistic checks.
03 · Energy Materials
Perovskites & solid oxide cells
I combined solid-state synthesis and characterization with CHGNet simulations to study degradation and ion migration in perovskites.
3Research groups
1First-author preprint
3.88GPA / 4.00
2027Expected B.A.
Methods
Computation and experiment.
I like working across both sides of the problem: building computational models, then connecting them back to experiments and measurable materials behavior.
Honors thesis
Computational Modeling of Structure and Dynamics Across Solid State and Soft Material Systems
Advised by Profs. John Straub and Xi Ling · Expected May 2027
My thesis brings these interests together by looking at structure and dynamics across both solid-state and soft-material systems.
Selected publication
Turning research into papers.
Atmosphere-Dependent Chemical Stability of BZCYYb–YSZ Interfaces: A Kinetic Origin for BaZrO₃ Suppression Under Reducing Conditions
A. Rijhsinghani, T. John, S. Gopalan