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energy decomposition

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3 results in Keywords: energy decomposition

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

Daniel Lambrecht, Eric Berquist

Version 1 posted 11 January 2018

617

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1

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by ChemRxiv

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

Brandon B. Bizzarro, Colin K. Egan, Paesani Lab

Version 2 posted 24 January 2019

841

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by ChemRxiv

An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: A case study on electron self-exchange reactions of transition metal complexes

Akihiro Mutsuji, Kenichiro Saita, Satoshi Maeda

Version 1 posted 30 June 2022

157

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by ChemRxiv