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Physical Chemistry Chemical Physics : PCCP|October 5, 2018
Computational strategies to probe CH activation in dioxo-dicopper complexesZhenzhuo Lan, Shaama Mallikarjun SharadaPhysical Chemistry Chemical Physics : PCCP|March 25, 2020
Linear free energy relationships for transition metal chemistry: case study of CH activation with copper-oxygen complexesZhenzhuo Lan, Shaama Mallikarjun SharadaPhysical Chemistry Chemical Physics : PCCP|July 13, 2021
A framework for constructing linear free energy relationships to design molecular transition metal catalystsZhenzhuo Lan, Shaama Mallikarjun SharadaDalton Transactions (Cambridge, England : 2003)|August 5, 2020
Heterobimetallic complexes of IrM (M = Fe<sup>II</sup>, Co<sup>II</sup>, and Ni<sup>II</sup>) core and bridging 2-(diphenylphosphino)pyridine: electronic structure and electrochemical behaviorValeriy Cherepakhin, Ashley Hellman, Zhenzhuo Lan, et al.Physical Chemistry Chemical Physics : PCCP|September 24, 2025
A computational study of the fluorescence spectra of terphenyl-triethylamine exciplexesPallavi Sarkar, Shaama Mallikarjun SharadaPhysical Chemistry Chemical Physics : PCCP|November 13, 2024
Quantum effects in CH activation with [Cu<sub>2</sub>O<sub>2</sub>]<sup>2+</sup> complexesSelin Bac, Shaama Mallikarjun SharadaThe Journal of Chemical Physics|July 9, 2021
Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics studyNicholas Humphrey, Selin Bac, Shaama Mallikarjun SharadaThe Journal of Chemical Physics|September 20, 2024
A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt1/TiO2Nicholas Humphrey, Selin Bac, Shaama Mallikarjun SharadaThe Journal of Physical Chemistry. A|June 27, 2025
Organic Photoredox Catalysts for CO<sub>2</sub> Reduction: Understanding the Mechanisms of Catalyst DeactivationKaustubh C Rane, Pallavi Sarkar, Shaama Mallikarjun SharadaJournal of Computational Chemistry|February 4, 2025
AIMD-Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter-System Crossing in Photocatalytic ChromophoresGoran Giudetti, Shaama Mallikarjun Sharada, Anna I KrylovPageof 4