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6 results in Authors: Mario Wolter

Theoretical and Computational Chemistry

Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

Julia Brüggemann, Mario Wolter, Christoph Jacob

Version 2 posted 14 December 2022

254

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Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase

Felix Kaspar, Lea Eilert, Sophie Staar, Sangwar Wadtey Oung, Mario Wolter, Charity S. G. Ganskow, Sebastian Kemper, Philipp Klahn, Christoph R. Jacob, Wulf Blankenfeldt, Anett Schallmey

Version 2 posted 14 February 2024

602

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Theoretical and Computational Chemistry

Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion

Stefanie Schürmann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

Version 2 posted 22 November 2022

218

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Theoretical and Computational Chemistry

A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions

Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

Version 3 posted 29 March 2023

412

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Theoretical and Computational Chemistry

Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra

Julia Brüggemann, Maria Chekmeneva, Mario Wolter, Christoph Jacob

Version 3 posted 05 October 2023

307

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Theoretical and Computational Chemistry

Benchmarking of Vibrational Exciton Models Against Quantum-Chemical Localized-Mode Calculations

Anna M. van Bodegraven, Kevin Focke, Mario Wolter, Christoph Jacob

Version 1 posted 21 November 2024

0

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