4 citations · 8 across the 10 of their papers we have counts for
11 papers
Dielectric Response of Short and Long Range Models of Nonuniform Liquids and Implications for Machine Learned Interatomic Potentials
Atul C. Thakur, Harender S. Dhattarwal, Richard C. Remsing
Dielectric screening of electric fields is modified by interfaces and confinement, and any accurate description of interfacial chemistry necessitates properly modeling the nonunifo…
DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion
Zhuotao Jin, Xiaoyun Wang, Nicholas Brawand +5
The search for new crystalline materials spans an enormous compositional and structural space. Generating candidates in this space requires jointly modeling discrete crystallograph…
Neutron and X-ray Diffraction Reveal the Limits of Long-Range Machine Learning Potentials for Medium-Range Order in Silica Glass
Sai Harshit Balantrapu, Atul C. Thakur, Chris Benmore +1
Glassy silica is a foundational material in optics and electronics, yet accurately predicting its medium-range order (MRO) remains a major challenge for machine-learning interatomi…
Reciprocal Space Attention for Learning Long-Range Interactions
Hariharan Ramasubramanian, Alvaro Vazquez-Mayagoitia, Ganesh Sivaraman +1
Machine learning interatomic potentials (MLIPs) have revolutionized the modeling of materials and molecules by directly fitting to ab initio data. However, while these models excel…
Materials Graph Library (MatGL), an open-source graph deep learning library for materials science and chemistry
Tsz Wai Ko, Bowen Deng, Marcel Nassar +7
Graph deep learning models, which incorporate a natural inductive bias for a collection of atoms, are of immense interest in materials science and chemistry. Here, we introduce the…
Molecular Structure and Rotational Dynamics in the Acetonitrile:Acetylene (1:2) Plastic Co-Crystal at Titan Conditions
Atul C. Thakur, Richard C. Remsing
The surface of Saturn's moon Titan is coated with small molecule organic solids termed cryominerals. Cryominerals play an analogous role to minerals on Earth in Titan's surface geo…
Nuclear Quantum Effects in the Acetylene:Ammonia Plastic Co-crystal
Atul C. Thakur, Richard C. Remsing
Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state poi…
Molecular Structure, Dynamics, and Vibrational Spectroscopy of the Acetylene:Ammonia (1:1) Plastic Co-Crystal at Titan Conditions
Atul C. Thakur, Richard C. Remsing
The Saturnian moon Titan has a thick, organic-rich atmosphere, and condensed phases of small organic molecules are anticipated to be stable on its surface. Of particular importance…
Ergonomics Integrated Design Methodology using Parameter Optimization, Computer-Aided Design, and Digital Human Modelling: A Case Study of a Cleaning Equipment
Neelesh Kr. Sharma, Mayank Tiwari, Atul Thakur +1
Challenges of enhancing productivity by amplifying efficiency and man-machine compatibility of equipment can be achieved by adopting advanced technologies. This study aims to prese…
Distributed Charge Models of Liquid Methane and Ethane for Dielectric Effects and Solvation
Atul C. Thakur, Richard C. Remsing
Liquid hydrocarbons are often modeled with fixed, symmetric, atom-centered charge distributions and Lennard-Jones interaction potentials that reproduce many properties of the bulk…
Spline-based Interface Modeling and Optimization (SIMO) for Surface Tension and Contact Angle Measurements
Karan Jakhar, Ashesh Chattopadhyay, Atul Thakur +1
Surface tension and contact angle measurements are fundamental characterization techniques relevant to thermal and fluidic applications. Drop shape analysis techniques for the meas…