Theoretical Inorganic Chemistry
Condensed matter chemistry - how a molecule's properties are affected by its surroundings.
Our research within Theoretical Inorganic Chemistry
In our research, we are mainly interested in the chemistry of condensed matter - especially how a molecule's properties are affected by its (often dynamic) environment in solution, in a crystal, or on a crystalline surface. Water and ionic solutions. Metal oxides: Defects, dynamics, surface active sites and heterogeneous catalysis. Calculation of vibration spectra in solid materials and solutions. Basic research: Intermolecular interaction.
We specialize in computational materials chemistry. The focus of the research carried out in the Teoroo group (Theoretical Inorganic Chemistry) at Uppsala University is e-science for material chemistry, that is, molecules + materials + chemistry + computers + software. We develop multiscale models and methods to bring simulations closer to the complex, large-scale dynamical problems of the real world, in areas such as catalysis, nanochemistry, and hydration phenomena. The methods used in the group include combinations of ab initio and semi-empirical quantum mechanical methods, advanced (reactive) force fields, MD simulations and computational vibrational spectroscopy. We explore and explain physical and chemical phenomena involving metal oxide surfaces and nanoparticles, both under high vacuum and in more realistic environments, such as aqueous media. Water and water solutions themselves are also of particular interest to the group.
Group members
Publications
The entropic origin of the enhancement of liquid diffusion close to a neutral confining surface
Part of Journal of Chemical Physics, 2024
Part of Langmuir, p. 12009-12016, 2024
Reactivity of Organosilicon Additives with Water in Li-ion Batteries
Part of The Journal of Physical Chemistry C, p. 1654-1662, 2024
Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
Part of Journal of Chemical Theory and Computation, p. 18-29, 2024
Impact of temperature on short-range charge ordering in LiFePO4/FePO4
Part of Physical Review B, 2024
Reducing training data needs with minimal multilevel machine learning (M3L)
Part of Machine Learning, 2024
Part of Physical Chemistry, Chemical Physics - PCCP, p. 6216-6227, 2024
Part of Journal of Chemical Physics, 2024
Part of Journal of Physical Chemistry A, p. 1163-1172, 2024
Decoupling Plasmonic Hot Carrier from Thermal Catalysis via Electrode Engineering
Part of Nano Letters, p. 8619-8625, 2024
Exploring Metal Electroplating for Energy Storage by Quartz Crystal Microbalance: A Review
Part of ADVANCED SENSOR RESEARCH, 2024
Part of Journal of Applied Physics, 2024
- DOI for First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes
- Download full text (pdf) of First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes
Origin of the Hydrophobic Behaviour of Hydrophilic CeO2
Part of Angewandte Chemie International Edition, 2023
H2O2(s) and H2O22H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis
Part of Journal of Chemical Physics, 2023
Single-electron transfer reactions on surface-modified gold plasmons
Part of Materials Today Chemistry, 2023
Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design
Part of Journal of Chemical Theory and Computation, p. 8861-8870, 2023
Part of Journal of Chemical Physics, 2023
Water in Crystals: A Database for ML and a Knowledge Base for Vibrational Prediction
Part of The Journal of Physical Chemistry C, p. 13740-13750, 2023
Part of npj Computational Materials, 2023
Entrapped Molecule-Like Europium-Oxide Clusters in Zinc Oxide with Nearly Unaffected Host Structure
Part of Small, 2023
Fortnet, a software package for training Behler-Parrinello neural networks
Part of Computer Physics Communications, 2023
A New Mars-van Krevelen Mechanism for CO Oxidation on a Ti-Decorated MXene
Part of Advanced Materials Interfaces, 2023
Part of The Journal of Physical Chemistry C, p. 6456-6465, 2023
Part of Advanced Energy Materials, 2022
- DOI for A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+
- Download full text (pdf) of A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+
Part of Advanced Energy Materials, 2022
Exploring High-Pressure Transformations in Low-Z (H2, Ne) Hydrates at Low Temperatures
Part of Crystals, 2022
Silyl-Functionalized Electrolyte Additives and Their Reactivity toward Lewis Bases in Li-Ion Cells
Part of Chemistry of Materials, p. 3831-3838, 2022
Controlling the metal work function through atomic-scale surface engineering
Part of Applied Surface Science, 2022
Part of Phys. Rev. B, 2022
- DOI for Improving the transferability of density functional theory predictions through correlation analysis: Structural and energetic properties of $\mathrmNiX$ alloys $(X=\mathrmC, \mathrmSi, \mathrmGe, \mathrmand \mathrmSn)$
- Download full text (pdf) of Improving the transferability of density functional theory predictions through correlation analysis: Structural and energetic properties of $\mathrmNiX$ alloys $(X=\mathrmC, \mathrmSi, \mathrmGe, \mathrmand \mathrmSn)$
Part of Journal of Chemical Theory and Computation, p. 7683-7694, 2022
CO oxidation on MXene (Mo2CS2) supported single-atom catalyst: A termolecular Eley-Rideal mechanism
Part of Chinese Chemical Letters, 2022
Part of Journal of Chemical Physics, 2021
- DOI for Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion
- Download full text (pdf) of Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion
Curvature Constrained Splines for DFTB Repulsive Potential Parametrization
Part of Journal of Chemical Theory and Computation, p. 1771-1781, 2021
Pressure-induced amorphization of noble gas clathrate hydrates
Part of Physical Review B, 2021
Data Management Plans: the Importance of Data Management in the BIG-MAP Project
Part of Batteries & Supercaps, p. 1803-1812, 2021
Part of Analytical Chemistry, p. 14369-14374, 2021
Part of Sensors and actuators. B, Chemical, 2021
Phonon-Assisted Hot Carrier Generation in Plasmonic Semiconductor Systems
Part of Nano Letters, p. 1083-1089, 2021
Part of ACS Applied Materials and Interfaces, p. 57118-57131, 2021
CCS: A software framework to generate two-body potentials using Curvature Constrained Splines
Part of Computer Physics Communications, 2021
Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2
Part of Journal of Physical Chemistry B, p. 13886-13895, 2021
Editorial: Interfacial Structures and Their Properties
Part of Frontiers in Chemistry, 2021
Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning
Part of Batteries & Supercaps, p. 585-595, 2021
Oxygen chemistry of halogen-doped CeO2(111)
Part of Physical Chemistry, Chemical Physics - PCCP, p. 19375-19385, 2021
Regulation of CO oxidation with Pd additives on Nb2CO2 MXene
Part of International journal of hydrogen energy, p. 8477-8485, 2021
Part of Applied Surface Science, 2021
Part of Journal of Solid State Chemistry, 2020
Part of ChemElectroChem, p. 2274-2282, 2020
Simulated temperature programmed desorption experiments for calcined nanoceria powders
Part of Journal of Catalysis, p. 252-259, 2020
Polyketones as Host Materials for Solid Polymer Electrolytes
Part of Journal of the Electrochemical Society, 2020
Contact
- If you have any questions about our research, you are welcome to contact Prof. Kerst Hermansson.
- Kersti Hermansson