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PhD Theses: Publications

PhD Theses

(33) B. P. Moloto

Fundamental Palladium Catalyzed Oxidative Addition Reactions

Vrije Universiteit Amsterdam, 16 October 2023 (joint degree: Stellenbosch University, South Africa)

(32) P. Vermeeren

(Astro)Chemistry: From Molecules to Reactions
Vrije Universiteit Amsterdam, 15 February 2022

(31) S. Yu

Cycloaddition Reactions: Design Principles from Quantum Chemical Analyses
Vrije Universiteit Amsterdam, 14 December 2021

(30) D. Rodrigues Silva

Conformation and Bonding: Theoretical Studies on Conformational Effects and Lewis Pair Stability
Vrije Universiteit Amsterdam, 22 November 2021 (joint degree: Universidade Federal de Lavras, Brazil)

(29) L. de Azevedo Santos

Intermolecular Covalent Interactions: A Quantitative Molecular Orbital Perspective
Vrije Universiteit Amsterdam, 02 November 2021 (joint degree: Universidade Federal de Lavras, Brazil)

(28) M. Dalla Tiezza

A Quantitative Kohn-Sham Approach to Elementary Redox Reactions in Artificial, Bio-Inspired and Biological Catalysis
Vrije Universiteit Amsterdam, 20 September 2021 (joint degree: University of Padova, Italy)

(27) Z. Boughlala

Cation Affinities throughout the Periodic Table

Vrije Universiteit Amsterdam, 15 October 2020

(26) Enrico Margiotta

Molecular Modelling of Adenosine Receptors and Halogen Bonds

Vrije Universiteit Amsterdam, 30 April 2020 (joint degree: University of Padova, Italy)

(25) A. K. Narsaria

Capturing Lost Photons - Chemical Design Principles to Model Near-Infrared Absorbing Organic Dyes

Vrije Universiteit Amsterdam, 18 June 2020

(24)  S. C. C. van der Lubbe

The Nature of Hydrogen Bonds: Insights from a Kohn-Sham Molecular Orbital Perspective

Vrije Universiteit Amsterdam, 16 October 2019

(23) J. Z. A. Laloo 

Theoretical Studies of Bimolecular Nucleophilic Substitution Reactions

University of Mauritius, Mauritius, 8 October 2019

(22) F. Zaccaria

G-Quadruplex: A Systematic Investigation on the Interaction of Cations with the Internal Channel site

Vrije Universiteit Amsterdam, 7 October 2019

(21) X. Sun

Activating Bonds: Rational Design of Iron-Based Catalysts for Cross Coupling

Vrije Universiteit Amsterdam, 16 September 2019

(20) A. N. Petelski

Characterization of Non-covalent Interactions in Self-assembling Systems

Vrije Universiteit Amsterdam, 8 May 2019 (joint degree: National University of the Northwest, Corrientes, Argentina)

(19) D. Césario

Insights from a Theoretical Approach on the Weak Intermolecular Forces: the transition from Van Der Waals to Chemical Bond

Vrije Universiteit Amsterdam, 7 May 2019 (double degree: University of Perugia, Italy, 26 February 2019)

(18) M. Bortoli

The Role of Selenium in Glutathione Peroxidase: Insights from Molecular Modeling

Vrije Universiteit Amsterdam, 17 April 2019 (joint degree: University of Padova, Italy)

(17) F. Jiang

Redox Interconversion between Metal Thiolate and Disulfide Compounds

Leiden University, 7 December 2018  

(16) Renato Orenha

Computational Study of Ruthenium–Nitrosyl Compounds

Vrije Universiteit Amsterdam, 5 October 2017 (double degree: University of São Paulo - Ribeirão Preto, SP, Brazil, 8 May 2017)


(15) J. P. Martinez

Reactivity of Fullerenes, Endohedral Metallofullerenes, and Nanotubes, and their Possible Application in Solar Energy Conversion

Vrije Universiteit Amsterdam, 17 May 2017 (double degree: Universitat de Girona, 18 November 2016)

(14)  L. P. Wolters     
Chemical Bonding and Catalysis: Molecular Orbital Perspectives on Catalyst Design and Halogen Bonds.
Vrije Universiteit, Amsterdam, 22 March 2016

(13) L. Guillaumes

Analysis of Cooperation and Electron Delocalization in Intermolecular Hydrogen Bonds

Vrije Universiteit Amsterdam, 22 June 2015 (double degree: Universitat de Girona, 15 June 2015.

(12) B. Zarcycki 
Element-Element Bindungsaktivierung an [Ni(iPr2Im)2] und [(η5-C5H5)Co(iPr2Im)]

Julius-Maximilians-Universität Würzburg, 21 March 2013

(11) H. Kruse 
Supramolecular Quantum Chemistry: Application and Development of Methodologies for Large Systems

Westfälische Wilhelms-Universität Münster, 24 August 2012

(10) K. Seubert
Metallvermittelte Basenpaare mit künstlichen tridentaten und purinabgeleiteten Nukleobasen sowie chimäre metallvermittelte GNA/DNA Basenpaarung

Westfälische Wilhelms-Universität Münster, 15 June 2012

(9) W.-J. van Zeist 
Activating Bonds - Theoretical studies of chemical bonds and their catalytic activation by palladium
Open-access version (without Chapters 4, 5, 7, 8)
- Supporting Information: 
Movies of reactions 
Vrije Universiteit Amsterdam, 15 June 2011

(8) D. A. Megger
Metal-Mediated Base Pairs Containing Artificial Purine-, Phenanthroline-, and Bis(pyridine)- Derived Nucleobases
Westfälische Wilhelms-Universität Münster, 26 August 2010

(7) T. van der Wijst
DFT Calculations on Metal-Nucleobase Complexes

Technische Universität Dortmund, 16 October 2009

(6) M. A. van Bochove
Nucleophilic Substitution at Phosphorus Centers
Vrije Universiteit Amsterdam, 9 December 2008

(5) A. P. Bento
Nucleophilic Substitution Reactions - Theoretical Study on the Origin of Reaction Barriers
Vrije Universiteit Amsterdam, 27 October 2008

(4) S. C. A. H. Pierrefixe
Hypervalence and Aromaticity
Vrije Universiteit Amsterdam, 2 June 2008

(3) G. Th. de Jong
Theoretical Studies on Catalytic Bond Activation
Vrije Universiteit Amsterdam, 24 April 2007

(2) A. Diefenbach 
Fragment-Oriented Design of Catalysts - A Theoretical Study on Bond Activation 
Philipps-Universität, Marburg, 20 December 2000

(1) C. Fonseca Guerra 
Structure and Bonding of DNA - Development and Application of Parallel and Order-N DFT Methods 
Vrije Universiteit Amsterdam, 22 February 2000

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