Shaama Mallikarjun Sharada

发表

A matrix completion algorithm to recover modes orthogonal to the minimum energy path in chemical reactions.

U. Mitra, S. J. Quiton, Shaama Mallikarjun Sharada, 2020, The Journal of chemical physics.

Probing the Ligand Exchange of N-Heterocyclic Carbene-Capped Ag2S Nanocrystals with Amines and Carboxylic Acids.

R. Brutchey, Shaama Mallikarjun Sharada, Sara R Smock, 2021, Inorganic chemistry.

Heterobimetallic complexes of IrM (M = FeII, CoII, and NiII) core and bridging 2-(diphenylphosphino)pyridine: electronic structure and electrochemical behavior.

T. Williams, Zhenzhuo Lan, Shaama Mallikarjun Sharada, 2020, Dalton transactions.

Toward Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm.

U. Mitra, Selin Bac, S. J. Quiton, 2022, Journal of chemical theory and computation.

Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts.

Yuezhi Mao, Shaama Mallikarjun Sharada, Kareesa J. Kron, 2020, The journal of physical chemistry. A.

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions.

U. Mitra, Selin Bac, S. J. Quiton, 2022, The Journal of chemical physics.

Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry.

Abhilash Patra, Selin Bac, Shaama Mallikarjun Sharada, 2022, The journal of physical chemistry. A.

A framework for constructing linear free energy relationships to design molecular transition metal catalysts.

Zhenzhuo Lan, Shaama Mallikarjun Sharada, 2021, Physical chemistry chemical physics : PCCP.

Computational strategies to probe CH activation in dioxo-dicopper complexes.

Zhenzhuo Lan, S. Sharada, Shaama Mallikarjun Sharada, 2018, Physical chemistry chemical physics : PCCP.

Automated Transition State Searches without Evaluating the Hessian.

Paul M Zimmerman, Martin Head-Gordon, Alexis T Bell, 2012, Journal of chemical theory and computation.

CO Oxidation with Atomically Dispersed Catalysts: Insights from the Energetic Span Model

Selin Bac, Shaama Mallikarjun Sharada, 2022, ACS Catalysis.

Analysis of Preferred Mechanisms of CO Oxidation with Atomically Dispersed Pt1/TiO2 Using the Energetic Span Model

Selin Bac, Shaama Mallikarjun Sharada, 2021 .

A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis.

Brian A. Rohr, J. Nørskov, Aayush R. Singh, 2018, Physical chemistry chemical physics : PCCP.

Ab Initio Molecular Dynamics Reveals New Active Sites in Atomically Dispersed Pt1/TiO2 Catalysts

Selin Bac, Shaama Mallikarjun Sharada, Nicholas D. Humphrey, 2020 .

Nanoscale Iron Redistribution during Thermochemical Decomposition of CaTi1–xFexO3−δ Alters the Electrical Transport Pathway: Implications for Oxygen-Transport Membranes, Electrocatalysis, and Photocatalysis

W. Bowman, Xin Wang, Shaama Mallikarjun Sharada, 2023, ACS applied nano materials.

Photoredox Chemistry with Organic Catalysts: Role of Computational Methods

Shaama Mallikarjun Sharada, Kareesa J. Kron, Andres Rodriguez-Katakura, 2021, ACS Omega.

Modeling and Characterization of Exciplexes in Photoredox CO2 Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy.

J. Dawlaty, Shaama Mallikarjun Sharada, J. R. Hunt, 2022, The journal of physical chemistry. A.

Ab Initio Molecular Dynamics Reveals New Metal-Binding Sites in Atomically Dispersed Pt1/TiO2 Catalysts

Selin Bac, Shaama Mallikarjun Sharada, Nicholas D. Humphrey, 2020 .

Linear free energy relationships for transition metal chemistry: case study of CH activation with copper-oxygen complexes.

Zhenzhuo Lan, Shaama Mallikarjun Sharada, 2020, Physical chemistry chemical physics : PCCP.

Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study.

Selin Bac, Shaama Mallikarjun Sharada, Nicholas D. Humphrey, 2021, The Journal of chemical physics.

Organic photoredox catalysts for CO2 reduction: Driving discovery with genetic algorithms.

Shaama Mallikarjun Sharada, Kareesa J. Kron, Andres Rodriguez-Katakura, 2022, Journal of Chemical Physics.

A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis.

Brian A. Rohr, J. Nørskov, Aayush R. Singh, 2018, Physical chemistry chemical physics : PCCP.

Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character.

A. Krylov, Abhilash Patra, Shaama Mallikarjun Sharada, 2024, Journal of chemical theory and computation.

Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes.

A. Krylov, Abhilash Patra, Shaama Mallikarjun Sharada, 2023, The Journal of chemical physics.

Modeling and Characterization of Exciplexes in Photoredox CO2 Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy.

J. Dawlaty, Shaama Mallikarjun Sharada, J. R. Hunt, 2021, The journal of physical chemistry. A.

Site-Sensitivity of CO Oxidation Kinetics Catalyzed by Atomically Dispersed Pt1/TiO2

Selin Bac, Shaama Mallikarjun Sharada, Nicholas Humphrey, 2024, The Journal of Physical Chemistry C.