Peter Broqvist
Senior Lecturer/Associate Professor at Department of Chemistry - Ångström Laboratory; Structural Chemistry
- Fax:
- +46 18 51 35 48
- E-mail:
- peter.broqvist@kemi.uu.se
- Visiting address:
- Lägerhyddsvägen 1
- Postal address:
- Box 538
751 21 Uppsala
Deputy Director at Department of Information Technology; Uppsala Multidisciplinary Centre for Advanced Computational Science
- Visiting address:
- Hus 10, Lägerhyddsvägen 1
- Postal address:
- Box 337
751 05 UPPSALA
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Short presentation
Research interests: Computational materials chemistry of inorganic materials and interfaces with applications in catalysis.
Publications
Selection of publications
- Supercharged Low-Temperature Oxygen Storage Capacity of Ceria at the Nanoscale (2013)
- Cu dimer formation mechanism on the ZnO(10(1)over-bar0) surface (2012)
Recent publications
- Reactivity of Organosilicon Additives with Water in Li-ion Batteries (2024)
- Impact of temperature on short-range charge ordering in LiFePO4/FePO4 (2024)
- Decoupling Plasmonic Hot Carrier from Thermal Catalysis via Electrode Engineering (2024)
- Exploring Metal Electroplating for Energy Storage by Quartz Crystal Microbalance (2024)
- First-principles calculations of defects and electron-phonon interactions (2024)
All publications
Articles
- Reactivity of Organosilicon Additives with Water in Li-ion Batteries (2024)
- Impact of temperature on short-range charge ordering in LiFePO4/FePO4 (2024)
- Decoupling Plasmonic Hot Carrier from Thermal Catalysis via Electrode Engineering (2024)
- Exploring Metal Electroplating for Energy Storage by Quartz Crystal Microbalance (2024)
- First-principles calculations of defects and electron-phonon interactions (2024)
- H2O2(s) and H2O22H2O(s) crystals compared with ices (2023)
- Single-electron transfer reactions on surface-modified gold plasmons (2023)
- Toward an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria (2023)
- Entrapped Molecule-Like Europium-Oxide Clusters in Zinc Oxide with Nearly Unaffected Host Structure (2023)
- Fortnet, a software package for training Behler-Parrinello neural networks (2023)
- Role of Oxygen in Vacancy-Induced Phase Formation and Crystallization of Al2TiO5-Based Chemical Vapor-Deposited Coatings (2023)
- Silyl-Functionalized Electrolyte Additives and Their Reactivity toward Lewis Bases in Li-Ion Cells (2022)
- Controlling the metal work function through atomic-scale surface engineering (2022)
- Improving the transferability of density functional theory predictions through correlation analysis (2022)
- Curvature Constrained Splines for DFTB Repulsive Potential Parametrization (2021)
- Phonon-Assisted Hot Carrier Generation in Plasmonic Semiconductor Systems (2021)
- CCS (2021)
- Editorial (2021)
- Simulated temperature programmed desorption experiments for calcined nanoceria powders (2020)
- Fast, Low-Cost Synthesis of ZnO:Eu Nanosponges and the Nature of Ln Doping in ZnO (2020)
- Quantitative and qualitative performance of density functional theory rationalized by reduced density gradient distributions (2020)
- Lignin Intermediates on Palladium (2020)
- The water/ceria(111) interface (2020)
- From Ceria Clusters to Nanoparticles (2019)
- Fifty Shades of Water (2019)
- Multiscale Modeling of Agglomerated Ceria Nanoparticles (2019)
- Initial Steps in PEO Decomposition on a Li Metal Electrode (2019)
- Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2 (2018)
- Screened hybrid functionals applied to ceria (2018)
- Hydrogen-Bond Relations for Surface OH Species (2018)
- Indirect-to-Direct Band Gap Transition of Si Nanosheets (2018)
- Lignin intermediates on the Pd surface (2018)
- Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001) (2017)
- Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D (2017)
- Fluorine impurities at CeO2(111) (2017)
- Subsurface hydrogen bonds at the polar Zn-terminated ZnO(0001) surface (2016)
- Bismuth Iodide Perovskite Materials for Solar Cell Applications (2016)
- Detecting Important Intermediates in Pd Catalyzed Depolymerization of a Lignin Model Compound by a Combination of DFT Calculations and Constrained Minima Hopping (2016)
- Enhanced wetting of Cu on ZnO by migration of subsurface oxygen vacancies (2015)
- ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles (2015)
- Water-Induced Oxidation and Dissociation of Small Cu Clusters on ZnO(101̅0) (2015)
- Small Cu Clusters Adsorbed on ZnO(10(1)over-bar0) Show Even-Odd Alternations in Stability and Charge Transfer (2014)
- Formic Acid on TiO2-x (110) (2014)
- Large-scale SCC-DFTB calculations of reconstructed polar ZnO surfaces (2014)
- Focus on Functional Oxides Preface (2014)
- Reactive oxygen species in stoichiometric ceria (2014)
- An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System (2013)
- Band-Filling Correction Method for Accurate Adsorption Energy Calculations (2013)
- Supercharged Low-Temperature Oxygen Storage Capacity of Ceria at the Nanoscale (2013)
- Cu dimer formation mechanism on the ZnO(10(1)over-bar0) surface (2012)
- Development of efficient linearly parametrized force fields for ionic materials
- Deciphering the existence of hexagonal sodium zirconate CO2 sorbent
- Simulated temperature programmed reduction by H2 — a key to understanding OSC on nanoceria
- Phonon-assisted hot carrier generation in plasmonic semiconductor systems
- Accurate description of Ce 4f states in reduced ceria using SCC-DFTB+U simulations
- Improving the transferability of density functional predictions through correlation analysis: structural and energetic properties of NiX alloys (X=C, Si, Ge and Sn)
- Stabilization of enol lignin models through surface alloying
Conferences
- Chemistry of Complex Materials (2019)
- Computational modelling of nanosystems (2019)
- Computational modelling of nanosystems (2019)
- A material chemistry tool for generating two body potentials (2019)
- Multiscale Modeling of Battery Materials (2019)
- vdW FUNCTIONALS AND DISPERSION CORRECTIONS IMPROVE ACCURACY IN DFT CALCULATIONS OF A BIMETALLIC CATALYST (2019)
- On the Importance of Dispersion in Electronic Structure Calculations of NanoAlloys (2019)
- vdW FUNCTIONALS AND DISPERSION CORRECTIONS IMPROVE ACCURACY IN DFT CALCULATIONS OF A BIMETALLIC CATALYST (2019)
- vdW FUNCTIONALS AND DISPERSION CORRECTIONS IMPROVE ACCURACY IN DFT CALCULATIONS OF A BIMETALLIC CATALYSTvdW FUNCTIONALS AND DISPERSION CORRECTIONS IMPROVE ACCURACY IN DFT CALCULATIONS OF A BIMETALLIC CATALYST (2019)
- Rationalizing Results from Density Functional Theory in Terms of Exchange Energy and Dispersion Interactions (2019)
- Insights into reactive nanoparticles (2019)
- Insights into reactive nanoparticles (2018)
- Multiscale modelling: the spiral staircase from theory to experiment (2017)
- Chemistry of Complex Materials (2017)
- Multiscale modelling of CeO2 nano-interfaces (2017)
- Can water affect the shape of CeO2 nanopartiles? (2017)
- SCC-DFTB simulations of ceria surfaces and nanoparticles (2017)
- What the eyes cannot see: The chemistry of a catalyst (2017)
- Ceria chemistry at the nanoscale (2013)
