PHD THESES

Doctoral Research at TheoCheM

Explore the PhD theses completed in the TheoCheM Group and the research journeys that shaped our alumni scientists.

1

1

Base-Induced Elimination Reactions - An Experimental and Theoretical Study on Gas-Phase Reactions

Base-Induced Elimination Reactions - An Experimental and Theoretical Study on Gas-Phase Reactions

Base-Induced Elimination Reactions - An Experimental and Theoretical Study on Gas-Phase Reactions

F. M. Bickelhaupt

F. M. Bickelhaupt

F. M. Bickelhaupt

Universiteit van Amsterdam

Universiteit van Amsterdam

,

,

17 February

17 February

1993

1993

2

2

Structure and Bonding of DNA - Development and Application of Parallel and Order-N DFT Methods

Structure and Bonding of DNA - Development and Application of Parallel and Order-N DFT Methods

Structure and Bonding of DNA - Development and Application of Parallel and Order-N DFT Methods

C. Fonseca Guerra

C. Fonseca Guerra

C. Fonseca Guerra

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

22 February

22 February

2000

2000

3

3

Fragment-Oriented Design of Catalysts - A Theoretical Study on Bond Activation

Fragment-Oriented Design of Catalysts - A Theoretical Study on Bond Activation

Fragment-Oriented Design of Catalysts - A Theoretical Study on Bond Activation

A. Diefenbach

A. Diefenbach

A. Diefenbach

Philipps-Universität, Marburg

Philipps-Universität, Marburg

,

,

20 December

20 December

2000

2000

4

4

Theoretical Studies on Catalytic Bond Activation

Theoretical Studies on Catalytic Bond Activation

Theoretical Studies on Catalytic Bond Activation

G. Th. de Jong

G. Th. de Jong

G. Th. de Jong

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

24 April

24 April

2007

2007

5

5

Hypervalence and Aromaticity

Hypervalence and Aromaticity

Hypervalence and Aromaticity

S. C. A. H. Pierrefixe

S. C. A. H. Pierrefixe

S. C. A. H. Pierrefixe

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

2 June

2 June

2008

2008

6

6

Nucleophilic Substitution Reactions - Theoretical Study on the Origin of Reaction Barriers

Nucleophilic Substitution Reactions - Theoretical Study on the Origin of Reaction Barriers

Nucleophilic Substitution Reactions - Theoretical Study on the Origin of Reaction Barriers

A. P. Bento

A. P. Bento

A. P. Bento

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

27 October

27 October

2008

2008

7

7

Nucleophilic Substitution at Phosphorus Centers

Nucleophilic Substitution at Phosphorus Centers

Nucleophilic Substitution at Phosphorus Centers

M. A. van Bochove

M. A. van Bochove

M. A. van Bochove

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

9 December

9 December

2008

2008

8

8

DFT Calculations on Metal-Nucleobase Complexes

DFT Calculations on Metal-Nucleobase Complexes

DFT Calculations on Metal-Nucleobase Complexes

T. van der Wijst

T. van der Wijst

T. van der Wijst

Technische Universität Dortmund

Technische Universität Dortmund

,

,

16 October

16 October

2009

2009

9

9

Metal-Mediated Base Pairs Containing Artificial Purine-, Phenanthroline-, and Bis(pyridine)- Derived Nucleobases

Metal-Mediated Base Pairs Containing Artificial Purine-, Phenanthroline-, and Bis(pyridine)- Derived Nucleobases

Metal-Mediated Base Pairs Containing Artificial Purine-, Phenanthroline-, and Bis(pyridine)- Derived Nucleobases

D. A. Megger

D. A. Megger

D. A. Megger

Westfälische Wilhelms-Universität Münster

Westfälische Wilhelms-Universität Münster

,

,

26 August

26 August

2010

2010

10

10

Activating Bonds - Theoretical studies of chemical bonds and their catalytic activation by palladium

Activating Bonds - Theoretical studies of chemical bonds and their catalytic activation by palladium

Activating Bonds - Theoretical studies of chemical bonds and their catalytic activation by palladium

W.-J. van Zeist

W.-J. van Zeist

W.-J. van Zeist

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

15 June

15 June

2011

2011

11

11

Metallvermittelte Basenpaare mit künstlichen tridentaten und purinabgeleiteten Nukleobasen sowie chimäre metallvermittelte GNA/DNA Basenpaarung

Metallvermittelte Basenpaare mit künstlichen tridentaten und purinabgeleiteten Nukleobasen sowie chimäre metallvermittelte GNA/DNA Basenpaarung

Metallvermittelte Basenpaare mit künstlichen tridentaten und purinabgeleiteten Nukleobasen sowie chimäre metallvermittelte GNA/DNA Basenpaarung

K. Seubert

K. Seubert

K. Seubert

Westfälische Wilhelms-Universität Münster

Westfälische Wilhelms-Universität Münster

,

,

15 June

15 June

2012

2012

12

12

Supramolecular Quantum Chemistry: Application and Development of Methodologies for Large Systems

Supramolecular Quantum Chemistry: Application and Development of Methodologies for Large Systems

Supramolecular Quantum Chemistry: Application and Development of Methodologies for Large Systems

H. Kruse

H. Kruse

H. Kruse

Westfälische Wilhelms-Universität Münster

Westfälische Wilhelms-Universität Münster

,

,

24 August

24 August

2012

2012

13

13

Element-Element Bindungsaktivierung an [Ni(iPr2Im)2] und [(η5-C5H5)Co(iPr2Im)]

Element-Element Bindungsaktivierung an [Ni(iPr2Im)2] und [(η5-C5H5)Co(iPr2Im)]

Element-Element Bindungsaktivierung an [Ni(iPr2Im)2] und [(η5-C5H5)Co(iPr2Im)]

B. Zarcycki

B. Zarcycki

B. Zarcycki

Julius-Maximilians-Universität Würzburg

Julius-Maximilians-Universität Würzburg

,

,

21 March

21 March

2013

2013

14

14

Analysis of Cooperation and Electron Delocalization in Intermolecular Hydrogen Bonds

Analysis of Cooperation and Electron Delocalization in Intermolecular Hydrogen Bonds

Analysis of Cooperation and Electron Delocalization in Intermolecular Hydrogen Bonds

L. Guillaumes

L. Guillaumes

L. Guillaumes

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

22 June

22 June

2015

2015

Double degree: Universitat de Girona, 15 June 2015

Double degree: Universitat de Girona, 15 June 2015

15

15

Chemical Bonding and Catalysis: Molecular Orbital Perspectives on Catalyst Design and Halogen Bonds

Chemical Bonding and Catalysis: Molecular Orbital Perspectives on Catalyst Design and Halogen Bonds

Chemical Bonding and Catalysis: Molecular Orbital Perspectives on Catalyst Design and Halogen Bonds

L. P. Wolters

L. P. Wolters

L. P. Wolters

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

22 March

22 March

2016

2016

16

16

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

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

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

J. P. Martinez

J. P. Martinez

J. P. Martinez

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

17 May

17 May

2017

2017

Double degree: Universitat de Girona, 18 November 2016

Double degree: Universitat de Girona, 18 November 2016

17

17

Computational Study of Ruthenium–Nitrosyl Compounds

Computational Study of Ruthenium–Nitrosyl Compounds

Computational Study of Ruthenium–Nitrosyl Compounds

R. Pereira Orenha

R. Pereira Orenha

R. Pereira Orenha

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

5 October

5 October

2017

2017

Double degree: University of São Paulo - Ribeirão Preto, SP, Brazil, 8 May 2017

Double degree: University of São Paulo - Ribeirão Preto, SP, Brazil, 8 May 2017

18

18

Redox Interconversion between Metal Thiolate and Disulfide Compounds

Redox Interconversion between Metal Thiolate and Disulfide Compounds

Redox Interconversion between Metal Thiolate and Disulfide Compounds

F. Jiang

F. Jiang

F. Jiang

Leiden University

Leiden University

,

,

7 December

7 December

2018

2018

19

19

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

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

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

M. Bortoli

M. Bortoli

M. Bortoli

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

17 April

17 April

2019

2019

Joint degree: University of Padova, Italy

Joint degree: University of Padova, Italy

20

20

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

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

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

D. Césario

D. Césario

D. Césario

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

7 May

7 May

2019

2019

Double degree: University of Perugia, Italy, 26 February 2019

Double degree: University of Perugia, Italy, 26 February 2019

21

21

Characterization of Non-covalent Interactions in Self-assembling Systems

Characterization of Non-covalent Interactions in Self-assembling Systems

Characterization of Non-covalent Interactions in Self-assembling Systems

A. N. Petelski

A. N. Petelski

A. N. Petelski

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

8 May

8 May

2019

2019

Joint degree: National University of the Northwest, Corrientes, Argentina

Joint degree: National University of the Northwest, Corrientes, Argentina

22

22

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

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

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

X. Sun

X. Sun

X. Sun

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

16 September

16 September

2019

2019

23

23

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

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

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

F. Zaccaria

F. Zaccaria

F. Zaccaria

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

7 October

7 October

2019

2019

24

24

Theoretical Studies of Bimolecular Nucleophilic Substitution Reactions

Theoretical Studies of Bimolecular Nucleophilic Substitution Reactions

Theoretical Studies of Bimolecular Nucleophilic Substitution Reactions

J. Z. A. Laloo

J. Z. A. Laloo

J. Z. A. Laloo

University of Mauritius, Mauritius

University of Mauritius, Mauritius

,

,

8 October

8 October

2019

2019

25

25

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

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

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

S. C. C. van der Lubbe

S. C. C. van der Lubbe

S. C. C. van der Lubbe

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

16 October

16 October

2019

2019

26

26

Molecular Modelling of Adenosine Receptors and Halogen Bonds

Molecular Modelling of Adenosine Receptors and Halogen Bonds

Molecular Modelling of Adenosine Receptors and Halogen Bonds

E. Margiotta

E. Margiotta

E. Margiotta

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

30 April

30 April

2020

2020

27

27

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

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

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

A. K. Narsaria

A. K. Narsaria

A. K. Narsaria

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

18 June

18 June

2020

2020

28

28

Cation Affinities throughout the Periodic Table

Cation Affinities throughout the Periodic Table

Cation Affinities throughout the Periodic Table

Z. Boughlala

Z. Boughlala

Z. Boughlala

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

15 October

15 October

2020

2020

29

29

A Quantitative Kohn-Sham Approach to Elementary Redox Reactions in Artificial, Bio-Inspired and Biological Catalysis

A Quantitative Kohn-Sham Approach to Elementary Redox Reactions in Artificial, Bio-Inspired and Biological Catalysis

A Quantitative Kohn-Sham Approach to Elementary Redox Reactions in Artificial, Bio-Inspired and Biological Catalysis

M. Dalla Tiezza

M. Dalla Tiezza

M. Dalla Tiezza

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

20 September

20 September

2021

2021

Joint degree: University of Padova, Italy

Joint degree: University of Padova, Italy

30

30

Intermolecular Covalent Interactions: A Quantitative Molecular Orbital Perspective

Intermolecular Covalent Interactions: A Quantitative Molecular Orbital Perspective

Intermolecular Covalent Interactions: A Quantitative Molecular Orbital Perspective

L. de Azevedo Santos

L. de Azevedo Santos

L. de Azevedo Santos

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

2 November

2 November

2021

2021

Joint degree: Universidade Federal de Lavras, Brazil

Joint degree: Universidade Federal de Lavras, Brazil

31

31

Conformation and Bonding: Theoretical Studies on Conformational Effects and Lewis Pair Stability

Conformation and Bonding: Theoretical Studies on Conformational Effects and Lewis Pair Stability

Conformation and Bonding: Theoretical Studies on Conformational Effects and Lewis Pair Stability

D. Rodrigues Silva

D. Rodrigues Silva

D. Rodrigues Silva

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

22 November

22 November

2021

2021

Joint degree: Universidade Federal de Lavras, Brazil

Joint degree: Universidade Federal de Lavras, Brazil

32

32

Cycloaddition Reactions: Design Principles from Quantum Chemical Analyses

Cycloaddition Reactions: Design Principles from Quantum Chemical Analyses

Cycloaddition Reactions: Design Principles from Quantum Chemical Analyses

S. Yu

S. Yu

S. Yu

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

14 December

14 December

2021

2021

33

33

(Astro)Chemistry: From Molecules to Reactions

(Astro)Chemistry: From Molecules to Reactions

(Astro)Chemistry: From Molecules to Reactions

P. Vermeeren

P. Vermeeren

P. Vermeeren

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

15 February

15 February

2022

2022

34

34

Fundamental Palladium Catalyzed Oxidative Addition Reactions

Fundamental Palladium Catalyzed Oxidative Addition Reactions

Fundamental Palladium Catalyzed Oxidative Addition Reactions

B. P. Moloto

B. P. Moloto

B. P. Moloto

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

16 October

16 October

2023

2023

Joint degree: Stellenbosch University, South Africa

Joint degree: Stellenbosch University, South Africa

35

35

Bio(-Inspired) Supramolecular Chemistry: Insights from quantum-chemical bonding analyses

Bio(-Inspired) Supramolecular Chemistry: Insights from quantum-chemical bonding analyses

Bio(-Inspired) Supramolecular Chemistry: Insights from quantum-chemical bonding analyses

C. Nieuwland

C. Nieuwland

C. Nieuwland

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

26 June

26 June

2024

2024

36

36

Exploring Bioconjugation and Bioorthogonal Strategies via Computational Chemistry

Exploring Bioconjugation and Bioorthogonal Strategies via Computational Chemistry

Exploring Bioconjugation and Bioorthogonal Strategies via Computational Chemistry

S. E. Beutick

S. E. Beutick

S. E. Beutick

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

8 May

8 May

2025

2025

Joint degree: University of Padova, Italy

Joint degree: University of Padova, Italy

37

37

Computational Sustainable Catalysis

Computational Sustainable Catalysis

Computational Sustainable Catalysis

E. H. Tiekink

E. H. Tiekink

E. H. Tiekink

Vrije Universiteit Amsterdam

Vrije Universiteit Amsterdam

,

,

5 December

5 December

2025

2025