Universität zu Köln

Thesis

Mooßen, Oliver (2018). Interpretation of ab initio Calculations of Cerium Compounds and Predictive Power of Density Functional Theory Calculations for Iodine Catalysis. PhD thesis, Universität zu Köln.

Held, Joseph (2017). Closed-Shell Hartree-Fock: an Efficient Implementation Based on the Contraction of Integrals in the Primitive Basis. PhD thesis, Universität zu Köln.

Zhang, Jun (2015). Incremental Scheme: A General Approach For Electron Correlation Computations of Large Molecules. PhD thesis, Universität zu Köln.

Pape, Daniel (2013). An Alternative Algebraic Framework for the Simplification of Coupled Cluster Type Expectation Values. PhD thesis, Universität zu Köln.

Walczak, Katarzyna (2012). Efficient Elimination of the Basis Set Superposition Error. PhD thesis, Universität zu Köln.

Wiebke, Jonas (2010). Kramers-restricted self-consistent 2-spinor fields for heavy-element chemistry. PhD thesis, Universität zu Köln.

Weigand, Anna (2009). Relativistic Energy-consistent Pseudopotentials for f-Elements. PhD thesis, Universität zu Köln.

Engels-Putzka, Anna (2009). An Efficient Implementation of Second Quantization-Based Many-Body Methods for Electrons and its Application to Coupled-Cluster with Arbitrary Excitation Level. PhD thesis, Universität zu Köln.

Burkatzki, Mark Thomas (2008). Pseudopotentiale für Quanten-Monte-Carlo-Rechnungen. PhD thesis, Universität zu Köln.

Yang, Jun (2007). Quantum Chemical Investigation of Electronic and Structural Properties of Crystalline Bismuth and Lanthanide Triborates. PhD thesis, Universität zu Köln.

Friedrich, Joachim (2007). Implementation of the Incremental Scheme for Highly Efficient Correlation Methods. PhD thesis, Universität zu Köln.

Fondermann, Rebecca (2007). Entwicklung und Implementierung des Hartree-Fock-Wigner-Modells. PhD thesis, Universität zu Köln.

Schnurpfeil, Alexander (2006). Entwicklung und Anwendung quantenchemischer Verfahren zur Berechnung des Ladungstransports in Molekülbrücken. PhD thesis, Universität zu Köln.

Mukhopadhyay, Atashi Basu (2004). Theoretical Investigation of Static and Dynamic Properties of Zeolite ZSM-5 Based Amorphous Material. PhD thesis, Universität zu Köln.

Thesis Abstract

Segieth, Sarah (2019). Development and Implementation of a Frozen-Orbital Environment within the Incremental SCheme. Thesis Abstract, Universität zu Köln.

Heinz, Norah (2019). Lanthanoid(III) and Actinoid(III) Motexafins in Photodynamic Therapy — a Computational Study on the Electronic Properties of Motexafin Gadolinium. Thesis Abstract, Universität zu Köln.

Weißmann, Daniel (2016). Benchmarkrechnungen an 5f-in-core-Pseudopotentialen dreiwertiger Actinoide und quantenchemische Untersuchungen zur Komplexierung von Eu(III), Am(III) und Cm(III) mittels Cyanex 301. Thesis Abstract, Universität zu Köln.

Hangele, Tim (2013). Relativistic Energy-consistent Pseudopotentials for Superheavy Elements Including Quantum Electrodynamic Effects. Thesis Abstract, Universität zu Köln.

Ciupka, Jan (2013). Localization Scheme for Relativistic Spinors and Optimized Electron Repulsion Integral Evaluation and Transformation. Thesis Abstract, Universität zu Köln.

Hülsen, Michael (2012). Optimization of Integral Transformations and Quantum Chemical Calculations on Organometallic Templates. Thesis Abstract, Universität zu Köln.