39 citations · 213 across the 14 of their papers we have counts for
14 papers
Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance
Vidushi Sharma, Maxwell Giammona, Dmitry Zubarev +5
Advanced computational methods are being actively sought for addressing the challenges associated with discovery and development of new combinatorial material such as formulations.…
Transferable and Robust Machine Learning Model for Predicting Stability of Si Anodes for Multivalent Cation Batteries
Joy Datta, Dibakar Datta, Vidushi Sharma
Data-driven methodology has become a key tool in computationally predicting material properties. Currently, these techniques are priced high due to computational requirements for g…
Effect of Graphene Interface on Potassiation in a Graphene- Selenium Heterostructure Cathode for Potassium-ion Batteries
Vidushi Sharma, Dibakar Datta
Selenium (Se) cathodes are an exciting emerging high energy density storage system for Potassium ion batteries(KIB), where potassiation reactions are less understood. Here, we pres…
Stochastic and Mixed Density Functional Theory within the projector augmented wave formalism for the simulation of warm dense matter
Vidushi Sharma, Lee A. Collins, Alexander J. White
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in…
Developing Potential Energy Surfaces for Graphene-based 2D-3D Interfaces from Modified High Dimensional Neural Networks for Applications in Energy Storage
Vidushi Sharma, Dibakar Datta
Mixed-dimensional heterostructures composed of two-dimensional (2D) and three-dimensional (3D) materials are undisputed next-generation materials for engineered devices due to thei…
Photocatalytic water oxidation on SrTiO [001] surfaces
Vidushi Sharma, Benjamin Bein, Amanda Lai +4
SrTiO is a highly efficient photocatalyst for the overall water splitting reaction under UV irradiation. However, an atomic-level understanding of the active surface sites resp…
Understanding the Strength of the Selenium -- Graphene Interfaces
Vidushi Sharma, David Mitlin, Dibakar Datta
We present a comprehensive first-principles Density Functional Theory (DFT) analyses of the interfacial strength and bonding mechanisms between crystalline and amorphous selenium(S…
Variation in interface strength of Silicon with surface engineered Ti3C2 MXenes
Vidushi Sharma, Dibakar Datta
Current advancements in battery technologies require electrodes to combine high-performance active material such as Silicon (Si) with two-dimensional materials such as transition m…
Proton-transfer dynamics in ionized water chains using real-time Time Dependent Density Functional Theory
Vidushi Sharma, Marivi Fernández-Serra
In density functional-theoretic studies of photoionized water-based systems, the role of charge localization in proton-transfer dynamics is not well understood. This is due to the…
Water-induced formation of an alkali-ion dimer in cryptomelane nanorods
Shaobo Cheng, Vidushi Sharma, Altug S. Poyraz +7
Tunneled metal oxides such as MnO (hollandite) have proven to be compelling candidates for charge-storage materials in high-density batteries. In particular, the tun…
Turbostratic Orientations, Water Confinement and Ductile-Brittle Fracture in Bi-layer Graphene
Nil Dhankecha, Vidushi Sharma, Dibakar Datta
Bi-layer graphene (BLG) can be a cheaper and more stable alternative to graphene in several applications. With its mechanical strength being almost equivalent to graphene, BLG also…
The Inherent Behavior of Graphene Flakes in Water: A Molecular Dynamics Study
Priyanka Solanky, Vidushi Sharma, Kamalika Ghatak +2
Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist…
Effect of Cobalt Content on the Electrochemical Properties and Structural Stability of NCA Type Cathode Materials
Kamalika Ghatak, Swastik Basu, Tridip Das +2
At present, the most common type of cathode materials, NCA [Li_(1-x)Ni_(0.80)Co_(0.15)Al_(0.05)O_(2), x = 0 to 1], have a very high concentration of cobalt. Since cobalt is toxic a…
Amorphous Germanium as a Promising Anode Material for Sodium Ion Batteries: A First Principle Study
Vidushi Sharma, Kamalika Ghatak, Dibakar Datta
The abundance of Sodium (Na), its low-cost, and low reduction potential provide a lucrative inexpensive, safe, and environmentally benign alternative to Lithium Ion Batteries (LIBs…