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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

1,094

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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

573

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Theoretical and Computational Chemistry

Working Paper

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

Julia Brüggemann, Mario Wolter, Christoph Jacob

152

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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

475

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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

613

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Theoretical and Computational Chemistry

Working Paper

Efficient automatic construction of atom-economical QM regions with point-charge variation analysis

Felix Brandt, Christoph Jacob

95

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Physical Chemistry

Working Paper

Amorphous Mixtures of Ice and C60 Fullerene

Siriney Halukeerthi, Jacob J. Shephard, Sukhpreet Talewar, John S. O. Evans, Alexander Rosu-Finsen, Christoph Salzmann

429

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Theoretical and Computational Chemistry

Working Paper

Frozen-Density Embedding Based Many-Body Expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

569

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Physical Chemistry

Working Paper

Local Structure and Orientational Ordering in Liquid Bromoform

Jacob J. Shephard, John S. O. Evans, Christoph Salzmann

643

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Biological and Medicinal Chemistry

Working Paper

Chemical Diversification of Simple Synthetic Antibodies

Mariha Islam, Haixing P. Kehoe, Jacob B. Lissoos, Manjie Huang, Christopher E. Ghadban, Gregory I. Berumen, Hanan Z. Lane, James Van Deventer

705

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26 results in Christoph Jacob in Authors: Christoph Jacob

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

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

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

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

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

Efficient automatic construction of atom-economical QM regions with point-charge variation analysis

Amorphous Mixtures of Ice and C60 Fullerene

Frozen-Density Embedding Based Many-Body Expansions

Local Structure and Orientational Ordering in Liquid Bromoform

Chemical Diversification of Simple Synthetic Antibodies

26 results in Authors: Christoph Jacob