Dr. Xaiza Aniban

During this phase, I finished up several projects remaining from my PhD and had several collaborations with fellow theoreticians and experimentalists. I also expanded one of the databases in the qmbench.net - a database spearheaded by BENCh (RTG 2455). Postdoctoral Researcher and Data Coordinator (June 2023 - December 2023) Database handled: qmbench.net Postdoctoral Researcher (December 2022 - May 2023) BENCh start-up funding for PostDoc position

Faculty of Chemistry, Institute of Physical Chemistry, Computational Chemistry and Biochemistry Group PhD Thesis: Local Orbital Analysis of Electronic Correlation in Molecular Systems I belong to the RTG 2455, a high-level research program aiming to provide benchmark experiments for quantum chemical methods benchmarking. I am one of the researchers from the theory part. My project was about local orbital analysis of electronic correlation in molecular systems, supervised by Prof. Dr. Ricardo A. Mata

Project: Ab initio Study on Structures and Energetics of Rare Gases Neon and Argon In this phase, I worked with ab initio calculations involving the energetics and structures of molecular ionic clusters. Different composite methods were used for this project, mainly from the Gn family. Software used: Gaussian 16, Gabedit, Chemcraft

Synthesis of 5-substituted Dibenzodiazepines It was a great year abroad! Under the support of Erasmus Mundus, specifically EMMA East Program, I had a chance to explore the experimental side of Chemistry. A solid year of research in Universidade de Évora, under the supervision of Prof. Anthony Burke, I had the chance to explore homogeneous catalysis using different Palladium catalysts. The main goal of the project was to synthesize a library of compounds in the family of 5-substituted dibenzodiazepines.

Projects • Analysis of the role of dispersion in chirality recognition • Quantification of non-covalent interactions in chiral ketone-alcohol systems • Exploring inversion behaviour of expanded helicenes • Extension of dispersion interaction density as an overlap - quantitative and qualitative approach in analyzing dispersion forces • Development of a diagnostic tool to detect multireference systems using orbital invariant (OI) MP2

Exchange student abroad under the sponsorship of Erasmus Mundus

Master's Thesis Ab initio Study on the 1H NMR Spectrum of the Geometric Isomers of N-1-(1-(2-bromophenyl)ethylidene)-2-methylpropane-2-sulfinamide Note: In between my master's degree, I spent a year as an exchange student in Universidade de Évora, Portugal.

Bachelor's Thesis Ab initio Molecular Orbital Study on the Heats of Formation and Bond Dissociation Energies of SiBrn (n = 1-4) Systems and Thermal Decomposition of Brominated Monosilanes SiH4Brn (n = 0-4) Supervisor: Prof. Edgar W. Ignacio