Publications and scholarly contributions in computational chemistry, inorganic and materials chemistry, digital chemistry and chemical education.
2026
57
Digital Representations of Chemical Knowledge
ChemTexts (2026, accepted)
56
MSLitQA: Mining Full-Text Materials Science Literature into a Question-Answering Dataset
IEEE BigData (2026, accepted)
55
POM-DB: a machine-readable, structure-aware dataset of experimental polyoxometalates
Scientific Data (2026, accepted)
54
Semi-automated Synthesis and Interactive Visualization of Zeolitic Imidazolate Framework-Based Biocomposites
53
East, West, or Neither? Ancestry Categories in Scholarly Publishing Surveys
52
Computational modelling workflows for metal–organic polyhedra in The World Avatar
51
Assembly Modelling of Cyclic and Prismatic Polyoxoaurates
50
Digitalisation of inorganic chemistry with LLMs
49
Product design, synthesis, and lab automation with The World Avatar
2025
48
Extraction of Chemical Synthesis Information from Scientific Literature Using the World Avatar
47
Digitale Chemie: Ein neues Zeitalter
46
Data-Driven Polyoxometalate Chemistry
45
Automated Assembly Modeling of Metal–Organic Polyhedra
44
Extraction of chemical synthesis information using the World Avatar
43
twa: The World Avatar Python package for dynamic knowledge graphs and its application in reticular chemistry
42
Digital Metallo-Supramolecular Chemistry
41
Breaking Barriers in Chemistry: The Vision and Influence of Ida Freund
40
Natural Language Access Point to Digital Metal–Organic Polyhedra Chemistry in The World Avatar
2024
39
Hacking decarbonisation with a community-operated CreatorSpace
38
Knowledge Graph Representation of Zeolitic Crystalline Materials
37
Curated Polyoxometalate Formula Dataset
36
Superchaotropic Polyoxometalates as Membrane Carriers
35
Configurational Isomerism in Bimetallic Decametalates
34
Transforming Research Laboratories with Connected Digital Twins
33
Novelty and innovation, the joy of experimentation, and the “investigation of things” (gewu) in pre-modern China: the example of gunpowder
2023
32
Knowledge Engineering in Chemistry: From Expert Systems to Agents of Creation
31
Editorial: Innovators in Chemistry 2022
30
Making AI Think and Speak Like a Chemist
2022
29
Automated Rational Design of Metal-Organic Polyhedra
28
Composition-driven Archetype Dynamics in Polyoxovanadates
27
Hervé and Krebs Type Magnetic Polyoxometalate Dimers
2021
26
Metal–metal bonds in polyoxometalate chemistry
25
Polyoxoplatinates as covalently dynamic electron sponges and molecular electronics materials
24
Computational Modelling of Isomeric Polyoxometalates
2020
23
Metal-Addenda Substitution in Plenary Polyoxometalates and in Their Modular Transition Metal Analogues
22
Hybrid polyoxometalates as post-functionalization platforms: from fundamentals to emerging applications
21
Modeling of Nanomolecular and Reticular Architectures with Sixfold Grooved Programable Interlocking Disks
2019
20
Robust and Efficient Electrocatalyst for Water Oxidation based on 4,4′-Oxybis(benzoate) linked Copper (II) Hydroxido Layers
19
Constructing Models for Teaching and Learning
18
Programmable Interlocking Disks: Bottom-Up Modular Assembly of Chemically Relevant Polyhedral and Reticular Structural Models
2018
17
Exploring High-Symmetry Lanthanide-Functionalized Polyoxopalladates as Building Blocks for Quantum Computing
16
Keggin Structure, Quō Vādis?
15
Effect of [Zr(α-PW11O39)2]10−
Polyoxometalate on the Self-assembly of Surfactant Molecules in Water Studied by Fluorescence and DOSY NMR Spectroscopy
14
Superactivity of MOF-808 toward Peptide Bond Hydrolysis
13
Configurational Isomerism in Polyoxovanadates
12
Synthesis, photophysical properties and cation-binding studies of bipyridine-functionalized gold(I) complexes
11
Entdeckung und Untersuchung – die “klassischen” Polyoxometallate
2017
10
Breaking the Gordian Knot in the Structural Chemistry of Polyoxometalates: Copper(II)-Oxo/Hydroxo Clusters
9
The Cu(I)-catalysed Huisgen 1,3-dipolar cycloaddition route to (bio-)organic functionalisation of polyoxovanadates
8
The Lindqvist hexavanadate: A platform for coordination-directed assembly
2016
7
Rotational Isomerism, Electronic Structures, and Basicity Properties of “Fully-Reduced” V14-type Heteropolyoxovanadates
6
Platinum-Containing Polyoxometalates: syn- and anti-[PtII2(α-PW9O39)2]10− and Formation of the Metal–Metal-Bonded di-PtIII Derivatives
5
Chiral Dodecanuclear Palladium(II) Thio Cluster: Synthesis, Structure, and Formation Mechanism Explored by ESI-MS and DFT Calculations
4
The polyoxo-22-palladate(II), [Na2PdII22O12(AsVO4)15(AsVO3OH)]25−
3
On the Isomer Problem of Mixed−Addenda and Heterogroup−Substituted Polyoxometalates
2014
2
The mixed gold-palladium polyoxo-noble-metalate,
[NaAuIII4PdII8O8(AsO4)8]11−
1
How Counterions Affect the Solution Structure of Polyoxoaurates:
Insights from UV-Vis Spectral Simulations and Electrospray Mass Spectrometry