Universität zu Köln

2019

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.

2018

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.

2017

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.

2016

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.

2015

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

2013

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.

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

2012

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

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

2010

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

2009

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.

2008

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

2007

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.

2006

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

2004

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