Publications by authors named "Selin Bac"

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Quantum effects in CH activation with [CuO] complexes.
Selin Bac, Shaama Mallikarjun Sharada

Phys Chem Chem Phys· November 2024

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A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt1/TiO2.
Nicholas Humphrey, Selin Bac, Shaama Mallikarjun Sharada

J Chem Phys· September 2024

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Controlling selectivity for dechlorination of poly(vinyl chloride) with (xantphos)RhCl.
Nancy G Bush, Mikiyas K Assefa, Selin Bac, Shaama Mallikarjun Sharada, Megan E Fieser

Mater Horiz· June 2023

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Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry.
Selin Bac, Abhilash Patra, Kareesa J Kron, Shaama Mallikarjun Sharada

J Phys Chem A· November 2022

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Toward Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm.
Stephen Jon Quiton, Jeongmin Chae, Selin Bac, Kareesa Kron, Urbashi Mitra

J Chem Theory Comput· July 2022

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A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions.
Selin Bac, Stephen Jon Quiton, Kareesa J Kron, Jeongmin Chae, Urbashi Mitra

J Chem Phys· May 2022

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A computational study of the mechanism of chloroalkane dechlorination with Rh(I) complexes.
Selin Bac, Megan E Fieser, Shaama Mallikarjun Sharada

Phys Chem Chem Phys· February 2022

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Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study.
Nicholas Humphrey, Selin Bac, Shaama Mallikarjun Sharada

J Chem Phys· June 2021

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