Two-Legged Molecular Walker and Curvature

This study enables a new way to tune the electronic structure of two-dimensional materials for a range of applications

S Banerjee, N Hawthorne, J Batteas, AM Rappe

Relationship between the Surface Reconstruction of Nickel Phosphides and Their Activity toward the Hydrogen Evolution Reaction.

S Banerjee, A Kakekhani, RB Wexler, AM Rappe

We propose that dual atom alloys (DAAs), homo- and heterodimer islands in a Cu matrix, can offer stronger covalent CO2 binding than pristine Cu. 

D Behrendt*, S Banerjee*, C Clark, AM Rappe

We predict that the curvature of graphene can be exploited to perform directional molecular motion

S Banerjee, AM Rappe

Mechanochemical Molecular Motion Using Noncovalent Interactions on Graphene and Its Application to Tailoring the Adsorption Energetics

S Banerjee, AM Rappe

In order to understand the roots of high selectivity and low activity and to direct the design of more active CO2RR catalysts, we investigate the mechanism on Ni2P using density functional theory.

S Banerjee, A Kakekhani, RB Wexler, AM Rappe

We validate photomechanochemistry as a viable new direction for the preparation of complex organic scaffolds.

S Biswas*, S Banerjee*, MA Shlain, AA Bardin, RV Ulijn, BL Nannenga, ...

We use machine learning tools, such as the neural network, decision tree, logistic regression, and Random forest algorithms, to analyze the outcome of an important catalytic regio-selective difluorination reaction of alkenes.

2018 PCCP HOT Articles

S Banerjee, A Sreenithya, RB Sunoj

The proposed approach provides a sustainable model that trains on known catalysts and helps to predict the efficacy of additional catalysts for asymmetric synthesis.

Editors' Choice in Science

S Singh, M Pareek, A Changotra, S Banerjee, B Bhaskararao, ...

Here, using Raman micro-spectroscopy and first-principles calculations, we have investigated the reaction of graphene, under varying degrees of strain.

N Hawthorne, S Banerjee, Q Moore, AM Rappe, JD Batteas

We report a way to drastically reduce precious metal loading of catalysts by judiciously choosing an active metal/support pair and using the reversible atomization–nanoparticulate formation of transition metal on a high-surface area support.

D Chakraborty, TEL Smitshuysen, A Kakekhani, SPF Jespersen, S Banerjee,...

We combine ab initio density functional theory modeling with a diverse set of experiments to study the elastic properties of (quasi)2D perovskites

MA Reyes-Martinez, P Tan, A Kakekhani, S Banerjee, AA Zhumekenov, ...