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Theoretical and Computational Chemistry

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Jonas Vester

2 results in Authors: Jonas Vester

Theoretical and Computational Chemistry

Assessing the Partial Hessian Approximation in QM/MM-based Vibrational Analysis

Jonas Vester, Jógvan Magnus Haugaard Olsen

Version 2 posted 09 October 2024

129

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Theoretical and Computational Chemistry

Benchmarks and Workflow for Harmonic IR and Raman Spectra

Jonas Vester, David Carrasco-Busturia, Kenneth Ruud, Magnus Ringholm, Jógvan Magnus Haugaard Olsen

Version 1 posted 02 August 2024

111

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