Amber Mace
Associate senior lecturer/Assistant Professor at Department of Chemistry - Ångström Laboratory; Structural Chemistry
- E-mail:
- amber.mace@kemi.uu.se
- Visiting address:
- Lägerhyddsvägen 1
- Postal address:
- Box 538
751 21 Uppsala
Short presentation
Researcher in Computational Materials Chemistry
Research interests:
- Multiscale modeling and method development of diffusion models
- Design of High-throughput screening studies
- Ion diffusion in Li-ion battery materials
- Guest particle interactions and kinetics in nano-porous materials
- Topological analysis of energetic space
Publications: https://scholar.google.com/citations?user=uvsPp_8AAAAJ&hl=sv
TEOROO/CMC group webpage: http://www.teoroo.kemi.uu.se/
Keywords
- modeling and simulation
- molecular modelling
- theoretical chemistry
- computational chemistry
- li-ion batteries
- ion diffusion
- materials modelling
- multiscale modeling
Biography
Employment:
- 2019- Researcher, Uppsala universitet
- 2016-2019 Postdoctoral researcher, École Polytechnique Fédérale de Lausanne, Switzerland
- 2010-2015 PhD student, Department of Materials and Environmental Chemistry, Stockholm University
Education:
- 2015 PhD in Physical Chemistry, Stockholm University
- 2010 MSc in Physics, Stockholm University
Research Grants:
- 2020-2023 Starting grant, Swedish research council (VR)
- 2020-2023 Project grant, Swedish Energy Agency (co-applicant)
- 2016-2019 International Postdoc grant, Swedish research council (VR)
Publications
Recent publications
-
Vibrational water dynamics in sodium-based Prussian blue analogues
Part of The Journal of Physical Chemistry C, p. 21553-21559, 2025
- DOI for Vibrational water dynamics in sodium-based Prussian blue analogues
- Download full text (pdf) of Vibrational water dynamics in sodium-based Prussian blue analogues
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Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
Part of Journal of Chemical Theory and Computation, p. 8669-8682, 2025
- DOI for Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
- Download full text (pdf) of Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
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Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
Part of Journal of Chemical Theory and Computation, p. 18-29, 2024
- DOI for Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
- Download full text (pdf) of Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
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Part of Physical Chemistry, Chemical Physics - PCCP, p. 6216-6227, 2024
- DOI for The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations
- Download full text (pdf) of The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations
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Part of Chemistry of Materials, p. 11359-11376, 2024
- DOI for Understanding Mobile Particles in Solid-State Materials: From the Perspective of Potential Energy Surfaces
- Download full text (pdf) of Understanding Mobile Particles in Solid-State Materials: From the Perspective of Potential Energy Surfaces
All publications
Articles in journal
-
Vibrational water dynamics in sodium-based Prussian blue analogues
Part of The Journal of Physical Chemistry C, p. 21553-21559, 2025
- DOI for Vibrational water dynamics in sodium-based Prussian blue analogues
- Download full text (pdf) of Vibrational water dynamics in sodium-based Prussian blue analogues
-
Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
Part of Journal of Chemical Theory and Computation, p. 8669-8682, 2025
- DOI for Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
- Download full text (pdf) of Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
-
Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
Part of Journal of Chemical Theory and Computation, p. 18-29, 2024
- DOI for Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
- Download full text (pdf) of Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
-
Part of Physical Chemistry, Chemical Physics - PCCP, p. 6216-6227, 2024
- DOI for The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations
- Download full text (pdf) of The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations
-
Exploring High-Pressure Transformations in Low-Z (H2, Ne) Hydrates at Low Temperatures
Part of Crystals, 2022
- DOI for Exploring High-Pressure Transformations in Low-Z (H2, Ne) Hydrates at Low Temperatures
- Download full text (pdf) of Exploring High-Pressure Transformations in Low-Z (H2, Ne) Hydrates at Low Temperatures
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Pressure-induced amorphization of noble gas clathrate hydrates
Part of Physical Review B, 2021
- DOI for Pressure-induced amorphization of noble gas clathrate hydrates
- Download full text (pdf) of Pressure-induced amorphization of noble gas clathrate hydrates
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Part of ACS Applied Materials and Interfaces, p. 57118-57131, 2021
- DOI for Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks
- Download full text (pdf) of Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks
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Polyketones as Host Materials for Solid Polymer Electrolytes
Part of Journal of the Electrochemical Society, 2020
- DOI for Polyketones as Host Materials for Solid Polymer Electrolytes
- Download full text (pdf) of Polyketones as Host Materials for Solid Polymer Electrolytes
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Adsorption kinetics for CO 2 on highly selective zeolites NaKA and nano-NaKA
Part of Applied Energy, p. 1326-1336, 2013
Articles, review/survey
-
Part of Chemistry of Materials, p. 11359-11376, 2024
- DOI for Understanding Mobile Particles in Solid-State Materials: From the Perspective of Potential Energy Surfaces
- Download full text (pdf) of Understanding Mobile Particles in Solid-State Materials: From the Perspective of Potential Energy Surfaces