Size and Morphology Dependent Activity of Cu Clusters for CO Activation and Reduction: A First Principles Investigation.

Various Cu-based materials in diverse forms have been investigated as efficient catalysts for electrochemical reduction of CO; however, they suffer from issues such as higher over potential and poor selectivity. The activity and selectivity of CO electro reduction have been shown to change significantly when the surface morphology (steps, kinks, and edges) of these catalysts is altered. In light of this, size and morphology dependent activity of selected copper clusters, Cu (n=2-20) have been evaluated for the activation and reduction of CO molecule.

Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling.

In a step towards understanding the structure-property relationship among Synthetic Cathinones (SCs), a combined methodology based on Density Functional Theory (DFT), Administration, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions, docking and molecular dynamics simulations have been applied to correlate physicochemical descriptors of various SCs to their biological activity. The results from DFT and molecular docking studies correlate well with each other explaining the biological activity trends of the studied SCs. Quantum mechanical descriptors viz.

Quantum dot (Au/Ag, = 3-8) capped single lipids: interactions and physicochemical properties.

Realizing the potential of nano-hybrid biomaterials in various applications (nanoprobes to drug delivery), special attention has been devoted towards their synthesis and development. Nonetheless, several questions pertaining to the interface chemistry between the constituent entities (biomolecules and organic/inorganic part) of these hybrids, still remain unresolved. Keeping these unsolved issues in mind, the present theoretical investigation focuses on determining the electronic/physicochemical properties and interactions within gold and silver quantum dot-capped single lipid molecules.

Intrinsic vs Reaction-Driven Fluxionality in Transition-Metal Oxide Clusters: What Does Probing the Dynamics of MO (M = Mo and W) Reacting with HO Teach Us?

Fluxionality is an important concept in cluster science, with far reaching implications in the area of catalysis. The interplay between intrinsic structural fluxionality and reaction-driven fluxionality though is underexplored in the literature and is a topic of contemporary interest in physical chemistry. In this work, we present an easy-to-use computational protocol combining ab initio molecular dynamics simulations with static electronic structure computations to ascertain the role of intrinsic structural fluxionality in the course of fluxionality occurring due to a chemical reaction.

Understanding the Stability of an Unprecedented Si-Be Bond within Quantum Confinement.

As of today, the Si-Be bond remains underexplored in the literature, and therefore its anomalous behavior continues to be an unsolved puzzle to date. Therefore, the present study aims at evaluating the integrity of an unprecedented Si-Be bond within quantum confinement. To accomplish this, first-principles-based calculation are performed on Be-doped silicon clusters with atomic sizes 6, 7, and 10.

Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters.

Surface functionalization through adsorption of ligands or non-metal atoms is considered to be an interesting and viable approach for tuning the physicochemical properties of gold clusters. Highly stable and magic numbered electronic configurations of thiolate protected gold clusters such as Au25(SR)18, Au38(SR)24etc. with intriguing properties are the direct manifestation of the rich chemistry of the Au-S interface.

Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches.

Nanoscopic modifications leading to multi-dimensional graphene structures are known to significantly influence their candidature for several applications including catalysis, energy storage, molecular sensing and most significantly adsorption and remediation of harmful materials such as dyes. The present work attempts to identify the key trajectories that connect the structural qualification with a chosen application, viz., the interactive forces in dye remediation.

Au: a case of fluxionality/co-existence.

The Au26 cluster is one of the widely studied gold clusters in the size range of n = 21-30. It has been proposed in a more recent combined experimental and theoretical study that the neutral Au26 cluster is fluxional. The fluxionality of a cluster is relevant to its catalytic applications.