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Theoretical and Computational Chemistry

Working Paper

Frozen-Density Embedding Based Many-Body Expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 09 March 2020

592

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Organic Chemistry

Working Paper

Catalytic Carbonyl-Olefin Metathesis of Aliphatic Ketones: Iron(III) HomoDimers as Lewis Acidic Superelectrophiles

Haley Albright, Paul S. Riehl, Christopher C. McAtee, Jolene P. Reid, Jacob R. Ludwig, Lindsey A. Karp, Paul M. Zimmerman, Matthew S. Sigman, Corinna S. Schindler

Version 1 posted 26 September 2018

1,066

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Theoretical and Computational Chemistry

Working Paper

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

Anika Schulz, Christoph R. Jacob

Version 1 posted 22 August 2019

591

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Theoretical and Computational Chemistry

Working Paper

The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 01 June 2021

548

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Physical Chemistry

Working Paper

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

Paweł T. Panek, Adrian Hoeske, Christoph R. Jacob

Version 2 posted 29 November 2018

1,202

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Theoretical and Computational Chemistry

Working Paper

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

178

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Biological and Medicinal Chemistry

Working Paper

Nucleoside Phosphorylases Make N7-Xanthosine, the “Non-native” Regioisomer of Xanthosine

Sarah Westarp, Felix Brandt, Lena Neumair, Christina Betz, Amin Dagane, Sebastian Kemper, Christoph R. Jacob, Peter Neubauer, Anke Kurreck, Felix Kaspar

Version 1 posted 25 October 2023

186

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Organic Chemistry

Working Paper

Amination of a Green Solvent via Immobilized Biocatalysis for the Synthesis of Nemtabrutinib

Christopher K. Prier, Karla Camacho Soto, Jacob H. Forstater, Nadine Kuhl, Jeffrey T. Kuethe, Wai Ling Cheung-Lee, Michael J. Di Maso, Claire M. Eberle, Shane T. Grosser, Hsing-I Ho, Erik Hoyt, Anne Maguire, Kevin M. Maloney, Amanda Makarewicz, Jonathan P. McMullen, Jeffrey C. Moore, Grant S. Murphy, Karthik Narsimhan, Weilan Pan, Nelo R. Rivera, Anumita Saha-Shah, David A. Thaisrivongs, Deeptak Verma, Adeya Wyatt, Daniel Zewge

Version 1 posted 06 March 2023

486

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Catalysis

Working Paper

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

Julian Rudolph, Christoph R. Jacob

Version 2 posted 04 March 2019

1,144

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Theoretical and Computational Chemistry

Working Paper

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Tobias G. Bergmann, Michael O. Welzel, Christoph R. Jacob

Version 2 posted 13 December 2019

639

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Refine Search

17 results in Christoph R. Jacob in Authors: Christoph R. Jacob

Frozen-Density Embedding Based Many-Body Expansions

Catalytic Carbonyl-Olefin Metathesis of Aliphatic Ketones: Iron(III) HomoDimers as Lewis Acidic Superelectrophiles

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

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

Nucleoside Phosphorylases Make N7-Xanthosine, the “Non-native” Regioisomer of Xanthosine

Amination of a Green Solvent via Immobilized Biocatalysis for the Synthesis of Nemtabrutinib

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

17 results in Authors: Christoph R. Jacob