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PhD Theses

PhD Theses: Publications

(34) C. Nieuwland

Bio(-Inspired) Supramolecular Chemistry: Insights from quantum-chemical bonding analyses
Vrije Universiteit Amsterdam, 26 June 2024

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(33) B. P. Moloto

Fundamental Palladium Catalyzed Oxidative Addition Reactions

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

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(32) P. Vermeeren

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

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(31) S. Yu

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

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(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)

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(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)

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(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)

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(27) Z. Boughlala

Cation Affinities throughout the Periodic Table

Vrije Universiteit Amsterdam, 15 October 2020

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(26) Enrico Margiotta

Molecular Modelling of Adenosine Receptors and Halogen Bonds

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

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(25) A. K. Narsaria

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

Vrije Universiteit Amsterdam, 18 June 2020

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(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

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(23) J. Z. A. Laloo 

Theoretical Studies of Bimolecular Nucleophilic Substitution Reactions

University of Mauritius, Mauritius, 8 October 2019

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(22) F. Zaccaria

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

Vrije Universiteit Amsterdam, 7 October 2019

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(21) X. Sun

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

Vrije Universiteit Amsterdam, 16 September 2019

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(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)

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(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)

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(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)

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(17) F. Jiang

Redox Interconversion between Metal Thiolate and Disulfide Compounds

Leiden University, 7 December 2018  

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(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)

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

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(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.

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

Julius-Maximilians-Universität Würzburg, 21 March 2013

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

Westfälische Wilhelms-Universität Münster, 24 August 2012

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

Westfälische Wilhelms-Universität Münster, 15 June 2012

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(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

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(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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