45 citations · 82 across the 14 of their papers we have counts for
14 papers
Open Molecular Crystals 2025 (OMC25) Dataset and Models
Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang +16
The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly av…
FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms
Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque +24
Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics. However, CSP remains challenging and computationally intensiv…
Genetic Algorithm-Accelerated Computational Discovery of Liquid Crystal Polymers with Enhanced Optical Properties
Jianing Zhou, Yuge Huang, Arman Boromand +7
Liquid crystal polymers with exceptional optical properties are highly promising for next-generation virtual, augmented, and mixed reality (VR/AR/MR) technologies, serving as high-…
Predicting ionic conductivity in solids from the machine-learned potential energy landscape
Artem Maevskiy, Alexandra Carvalho, Emil Sataev +5
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batter…
Local-time formula for dissipation in solid ionic electrolytes
A. Rodin, B. A. Olsen, A. Ustyuzhanin +2
When ions move through solids, they interact with the solid's constituent atoms and cause them to vibrate around their equilibrium points. This vibration, in turn, modifies the pot…
On activation in solid ionic electrolytes
Keian Noori, Ben A. Olsen, Aleksandr Rodin
Ionic conductivity in solid electrolytes is commonly expected to exhibit Arrhenius dependence on temperature, determined by a well-defined activation energy. Consequently, a standa…
Atomically-precise Vacancy-assembled Quantum Antidots
Hanyan Fang, Harshitra Mahalingam, Xinzhe Li +16
Patterning antidots ("voids") into well-defined antidot lattices creates an intriguing class of artificial structures for the periodic modulation of 2D electron systems, leading to…
Gate-tunable artificial nucleus in graphene
Mykola Telychko, Keian Noori, Hillol Biswas +12
We report an atomically-precise integration of individual nitrogen (N) dopant as an in-plane artificial nucleus in a graphene device by atomic implantation to probe its gate-tunabl…
Microscopic theory of ionic motion in solid electrolytes
Aleksandr Rodin, Keian Noori, Alexandra Carvalho +1
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general…
Microscopic theory of ionic motion in solids
Aleksandr Rodin, Keian Noori, Alexandra Carvalho +1
Drag and diffusion of mobile ions in solids are of interest for both purely theoretical and applied scientific communities. This article proposes a theoretical description of ion d…
Hydrogen adatoms on graphene: the role of hybridization and lattice distortion
Keian Noori, Su Ying Quek, Aleksandr Rodin
Hydrogen adatoms on graphene are investigated using DFT and analytical approaches. We demonstrate that the level of lattice deformation due to the hydrogen adsorption does not subs…
Dielectric Screening by 2D Substrates
Keian Noori, Nicholas Lin Quan Cheng, Fengyuan Xuan +1
Two-dimensional (2D) materials are increasingly being used as active components in nanoscale devices. Many interesting properties of 2D materials stem from the reduced and highly n…
Graphene-mediated interaction between adsorbed impurities
Keian Noori, Hillol Biswas, Su Ying Quek +1
Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile…
Bulk-mediated interaction between impurities in 1D atomic chains
Aleksandr Rodin, Keian Noori, Su Ying Quek
A combination of numerical and analytical methods is employed to study a one-dimensional chain of identical atoms with adsorbates. We show that the electron-mediated interaction en…