23 citations · 26 across the 8 of their papers we have counts for
9 papers
Probing (sub)nanoscale ferrons in an electron microscope
Mahir Manna, Fei Yang, Shayantan Chaudhuri +13
Ferrons are collective excitations of polarization fluctuations that can enable terahertz communications and quantum transduction due to long propagation lengths. Although ferrons…
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
Multiplet structure of chromium(III) dopants in wide band gap materials
Ilya Popov, Petros-Panagis Filippatos, Shayantan Chaudhuri +3
Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled -shells of transit…
Generative design of functional organic molecules for terahertz radiation detection
Zsuzsanna Koczor-Benda, Shayantan Chaudhuri, Joe Gilkes +3
Plasmonic nanocavities are molecule-nanoparticle junctions that offer a promising approach to upconvert terahertz radiation into visible or near-infrared light, enabling nanoscale…
Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
Shayantan Chaudhuri, Reinhard J. Maurer
Electrodeposition is a fundamental process in electrochemistry, and has applications in numerous industries, such as corrosion protection, decorative finishing, energy storage, cat…
Eat, Sleep, Code, Repeat: Tips for Early-Career Researchers in Computational Science
Idil Ismail, Shayantan Chaudhuri, Dylan Morgan +5
This article is intended as a guide for new graduate students in the field of computational science. With the increasing influx of students from diverse backgrounds joining the eve…
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger +4
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several…
Stability of Single Metal Atoms on Defective and Doped Diamond Surfaces
Shayantan Chaudhuri, Andrew J. Logsdail, Reinhard J. Maurer
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing suppor…
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces
Julia Westermayr, Shayantan Chaudhuri, Andreas Jeindl +2
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin fil…