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Scientific

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Where Theory Drives Discovery

Your partner in rational design and chemical innovation

ABOUT US

Tailor-made computational insight before costly experiments

TheoCheM Scientific helps research teams predict molecular behaviour, test hypotheses, and prioritise experiments with rigorous quantum-chemical insight. We bring answers to concrete chemical questions with molecular modelling, quantum calculations, and expert interpretation, turning computation into decisions your team can act on.

Problem assessment

We translate complex research challenges into focused computational studies designed to deliver actionable answers

Quantum-chemical modelling

We employ advanced quantum-chemical models to generate accurate predictions and uncover molecular-level insights relevant to your R&D objectives

Directions & solutions for innovation

Beyond computational results, we deliver expert interpretation and practical recommendations, helping you understand what works, why it works, and where to focus your next R&D efforts

Interested in the science behind our expertise? Explore the TheoCheM Group's research, publications, software, and academic activities.

Visit TheoCheM Group

PARTNERS

Supporting Research & Innovation

We are proud to work with organizations that value scientific rigor, innovation, and evidence-based decision-making.

WACKER

DSM Engineering Materials

(Now Envalior)

Explore publications with our partners

562 Organic Radical Reactivity: Activation and Deactivation through Alkyl Substitution

D. Rodrigues Silva, J. M. van der Schuur, F. M. Bickelhaupt

Phys. Chem. Chem. Phys.

2026

,

28 ,

23383–23388

548 Lone-Pair Shielded Radicals: Beyond the Captodative Substitution Pattern

S. E. Beutick, M. J. H. van Dorp, T. A. Hamlin, J. M. van der Schuur, D. Rodrigues Silva, F. M. Bickelhaupt

ChemistryEurope

2026

,

4 ,

e202500489

544 Radical Stability Paradox: Substituent Effects versus Heats of Formation

D. Rodrigues Silva, P. Vermeeren, J. M. van der Schuur, F. M. Bickelhaupt

Chem. Eur. J.

2026

,

32 ,

e03600

510 Nature and Strength of Group-14 A–A' Bonds

D. Rodrigues Silva, E. Blokker, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

Chem. Sci.

2024

,

15 ,

1648-1656

489 Origin of the Captodative Effect: The Lone-Pair Shielded Radical

E. Blokker, M. ten Brink, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

ChemistryEurope

2023

,

1 ,

e202300006

468 Methyl Substitution Destabilizes Alkyl Radicals

E. Blokker, W.-J. van Zeist, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

Angew. Chem. Int. Ed.

2022

,

61 ,

e202207477

447 The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trends in Bond Strength

E. Blokker, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

Chem. Eur. J.

2021

,

27 ,

15616-15622

366 Hydride Affinities of Cationic Maingroup-Element Hydrides Across the Periodic Table

E. Blokker, C. G. T. Groen, J. M. van der Schuur, A. G. Talma, F. M. Bickelhaupt

Results in Chemistry

2019

,

1 ,

100007/1-6

271 Synthesis and Hydrolysis of Alkoxy(aminoalkyl)diorganylsilanes of the Formula Type R2(RO)Si(CH2)nNH2 (R = Alkyl, n = 1–3): A Systematic Experimental and Computational Study

J. Ehbets S. Lorenzen, C. Mahler, R. Bertermann, A. Berkefeld, J. Poater, E. Fritz-Langhals, R. Weidner, F. M. Bickelhaupt, R. Tacke

Eur. J. Inorg. Chem.

2016

,

1641-1659

221 Silicon α-Effect: A Systematic Experimental and Computational Study of the Hydrolysis of Cα- and Cγ-Functionalized Alkoxytriorganylsilanes of the Formula Type ROSiMe2(CH2)nX (R = Me, Et; n = 1, 3; X = Functional Group)

A. Berkefeld, C. Fonseca Guerra, R. Bertermann, D. Troegel, J. O. Daiß, J. Stohrer, F. M. Bickelhaupt, R. Tacke

Organometallics

2014

,

33 ,

2721-2737

Explore publications with our partners

562 Organic Radical Reactivity: Activation and Deactivation through Alkyl Substitution

D. Rodrigues Silva, J. M. van der Schuur, F. M. Bickelhaupt

Phys. Chem. Chem. Phys.

2026

,

28 ,

23383–23388

548 Lone-Pair Shielded Radicals: Beyond the Captodative Substitution Pattern

S. E. Beutick, M. J. H. van Dorp, T. A. Hamlin, J. M. van der Schuur, D. Rodrigues Silva, F. M. Bickelhaupt

ChemistryEurope

2026

,

4 ,

e202500489

544 Radical Stability Paradox: Substituent Effects versus Heats of Formation

D. Rodrigues Silva, P. Vermeeren, J. M. van der Schuur, F. M. Bickelhaupt

Chem. Eur. J.

2026

,

32 ,

e03600

510 Nature and Strength of Group-14 A–A' Bonds

D. Rodrigues Silva, E. Blokker, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

Chem. Sci.

2024

,

15 ,

1648-1656

489 Origin of the Captodative Effect: The Lone-Pair Shielded Radical

E. Blokker, M. ten Brink, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

ChemistryEurope

2023

,

1 ,

e202300006

468 Methyl Substitution Destabilizes Alkyl Radicals

E. Blokker, W.-J. van Zeist, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

Angew. Chem. Int. Ed.

2022

,

61 ,

e202207477

447 The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trends in Bond Strength

E. Blokker, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

Chem. Eur. J.

2021

,

27 ,

15616-15622

366 Hydride Affinities of Cationic Maingroup-Element Hydrides Across the Periodic Table

E. Blokker, C. G. T. Groen, J. M. van der Schuur, A. G. Talma, F. M. Bickelhaupt

Results in Chemistry

2019

,

1 ,

100007/1-6

271 Synthesis and Hydrolysis of Alkoxy(aminoalkyl)diorganylsilanes of the Formula Type R2(RO)Si(CH2)nNH2 (R = Alkyl, n = 1–3): A Systematic Experimental and Computational Study

J. Ehbets S. Lorenzen, C. Mahler, R. Bertermann, A. Berkefeld, J. Poater, E. Fritz-Langhals, R. Weidner, F. M. Bickelhaupt, R. Tacke

Eur. J. Inorg. Chem.

2016

,

1641-1659

221 Silicon α-Effect: A Systematic Experimental and Computational Study of the Hydrolysis of Cα- and Cγ-Functionalized Alkoxytriorganylsilanes of the Formula Type ROSiMe2(CH2)nX (R = Me, Et; n = 1, 3; X = Functional Group)

A. Berkefeld, C. Fonseca Guerra, R. Bertermann, D. Troegel, J. O. Daiß, J. Stohrer, F. M. Bickelhaupt, R. Tacke

Organometallics

2014

,

33 ,

2721-2737

Explore publications with our partners

562 Organic Radical Reactivity: Activation and Deactivation through Alkyl Substitution

D. Rodrigues Silva, J. M. van der Schuur, F. M. Bickelhaupt

Phys. Chem. Chem. Phys.

2026

,

28 ,

23383–23388

548 Lone-Pair Shielded Radicals: Beyond the Captodative Substitution Pattern

S. E. Beutick, M. J. H. van Dorp, T. A. Hamlin, J. M. van der Schuur, D. Rodrigues Silva, F. M. Bickelhaupt

ChemistryEurope

2026

,

4 ,

e202500489

544 Radical Stability Paradox: Substituent Effects versus Heats of Formation

D. Rodrigues Silva, P. Vermeeren, J. M. van der Schuur, F. M. Bickelhaupt

Chem. Eur. J.

2026

,

32 ,

e03600

510 Nature and Strength of Group-14 A–A' Bonds

D. Rodrigues Silva, E. Blokker, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

Chem. Sci.

2024

,

15 ,

1648-1656

489 Origin of the Captodative Effect: The Lone-Pair Shielded Radical

E. Blokker, M. ten Brink, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

ChemistryEurope

2023

,

1 ,

e202300006

468 Methyl Substitution Destabilizes Alkyl Radicals

E. Blokker, W.-J. van Zeist, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

Angew. Chem. Int. Ed.

2022

,

61 ,

e202207477

447 The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trends in Bond Strength

E. Blokker, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

Chem. Eur. J.

2021

,

27 ,

15616-15622

366 Hydride Affinities of Cationic Maingroup-Element Hydrides Across the Periodic Table

E. Blokker, C. G. T. Groen, J. M. van der Schuur, A. G. Talma, F. M. Bickelhaupt

Results in Chemistry

2019

,

1 ,

100007/1-6

271 Synthesis and Hydrolysis of Alkoxy(aminoalkyl)diorganylsilanes of the Formula Type R2(RO)Si(CH2)nNH2 (R = Alkyl, n = 1–3): A Systematic Experimental and Computational Study

J. Ehbets S. Lorenzen, C. Mahler, R. Bertermann, A. Berkefeld, J. Poater, E. Fritz-Langhals, R. Weidner, F. M. Bickelhaupt, R. Tacke

Eur. J. Inorg. Chem.

2016

,

1641-1659

221 Silicon α-Effect: A Systematic Experimental and Computational Study of the Hydrolysis of Cα- and Cγ-Functionalized Alkoxytriorganylsilanes of the Formula Type ROSiMe2(CH2)nX (R = Me, Et; n = 1, 3; X = Functional Group)

A. Berkefeld, C. Fonseca Guerra, R. Bertermann, D. Troegel, J. O. Daiß, J. Stohrer, F. M. Bickelhaupt, R. Tacke

Organometallics

2014

,

33 ,

2721-2737

WHY PARTNER WITH THEOCHEM SCIENTIFIC?

Your R&D made simple

Computational chemistry software can generate thousands of numbers, but innovation depends on understanding what those numbers mean

Our team helps bridge this gap by combining advanced simulations with expert interpretation, transforming computational results into clear scientific conclusions and practical R&D recommendations

Sustainable discovery

Reduce trial-and-error, material use, and dead-end experiments by screening ideas in silico first.

High-performance infrastructure

Demanding calculations are carried out on the ADA high-performance cluster at Vrije Universiteit Amsterdam.

Expert interpretation

Work with specialists in theoretical chemistry who translate results into clear next steps.

Rather than investing time in software setup, method selection, and result validation, your team can focus on making confident research decisions.

TEAM

Meet our team of experts

An interdisciplinary team of specialists dedicated to solving complex R&D challenges through computational chemistry and scientific innovation.

Daniela Rodrigues Silva

Researcher Scientist, Founder

Lucas de Azevedo Santos

Researcher Scientist, Founder

Célia Fonseca Guerra

Supervisory Board, Founder

Matthias Bickelhaupt

Supervisory Board, Founder

OUR EXPERTISE

We develop & apply computational techniques to solve real-world problems

Explore how our computational chemistry expertise can support your R&D objectives. We deliver accurate predictions, mechanistic understanding, and molecular-level insights across a wide range of chemical and materials challenges.

Molecular Properties

We compute physico- and quantum-chemical properties of molecules

Solubility

Lipophilicity

pKa & pKb

Dipole moments

Atomic charges

Conformer distributions

Reactivity & catalysis

We provide computational studies on kinetics and thermodynamics of chemical reactions, including reaction conditions and catalyst performance

Bond dissociation energies

Reaction mechanisms

Crosslinking reactions

Catalytic cycles

Route scouting

Supramolecular chemistry

We provide computational studies on the binding mode of small and large molecular clusters, biomolecular systems, and polymer chains

Molecular geometries

Binding energies

Adhesion properties in polymer chemistry

Biomolecular guest-host interactions

Interactions in dynamic covalent materials

Spectroscopy

We compute theoretical spectra to help elucidating complex experimental spectra

Infrared spectra & vibrational analyses

NMR spectra

NMR shielding constants

NMR coupling constants

UV-vis spectra

Molecular Properties

We compute physico- and quantum-chemical properties of molecules

Solubility

Lipophilicity

pKa & pKb

Dipole moments

Atomic charges

Conformer distributions

Supramolecular chemistry

We provide computational studies on the binding mode of small and large molecular clusters, biomolecular systems, and polymer chains

Molecular geometries

Binding energies

Adhesion properties in polymer chemistry

Biomolecular guest-host interactions

Interactions in dynamic covalent materials

Reactivity & catalysis

We provide computational studies on kinetics and thermodynamics of chemical reactions, including reaction conditions and catalyst performance

Bond dissociation energies

Reaction mechanisms

Crosslinking reactions

Catalytic cycles

Route scouting

Spectroscopy

We compute theoretical spectra to help elucidating complex experimental spectra

Infrared spectra & vibrational analyses

NMR spectra

NMR shielding constants

NMR coupling constants

UV-vis spectra

Molecular Properties

We compute physico- and quantum-chemical properties of molecules

Solubility

Lipophilicity

pKa & pKb

Dipole moments

Atomic charges

Conformer distributions

Reactivity & catalysis

We provide computational studies on kinetics and thermodynamics of chemical reactions, including reaction conditions and catalyst performance

Bond dissociation energies

Reaction mechanisms

Crosslinking reactions

Catalytic cycles

Route scouting

Supramolecular chemistry

We provide computational studies on the binding mode of small and large molecular clusters, biomolecular systems, and polymer chains

Molecular geometries

Binding energies

Adhesion properties in polymer chemistry

Biomolecular guest-host interactions

Interactions in dynamic covalent materials

Spectroscopy

We compute theoretical spectra to help elucidating complex experimental spectra

Infrared spectra & vibrational analyses

NMR spectra

NMR shielding constants

NMR coupling constants

UV-vis spectra

BOOK A MEETING

Flexible support for specific research questions

Whether you need a single calculation, mechanistic insight, or a long-term R&D partner, we tailor our computational chemistry expertise to your scientific and innovation goals.

Research agreement subscription

For ongoing R&D questions, we build a tailored computational workflow around your chemistry, milestones, and decision points.

Dedicated scientist when needed

Regular alignment meetings

Clear reports with actionable conclusions

Confidential handling of your data

On-demand calculations

For focused questions, we deliver quantum-chemical data and interpretation that helps validate experiments or compare design options.

Molecular properties

Support to reactivity studies

Supramolecular interactions

Spectroscopy and assignment

Tell us how we can help you