Peter Broqvist

Supercharged Low-Temperature Oxygen Storage Capacity of Ceria at the Nanoscale

Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter

Part of The Journal of Physical Chemistry Letters, p. 604-608, 2013

• DOI for Supercharged Low-Temperature Oxygen Storage Capacity of Ceria at the Nanoscale

Cu dimer formation mechanism on the ZnO(10(1)over-bar0) surface

Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti; Broqvist, Peter

Part of Physical Review B. Condensed Matter and Materials Physics, p. 235302, 2012

• DOI for Cu dimer formation mechanism on the ZnO(10(1)over-bar0) surface

Beyond the surface: Investigating CO₂ electroreduction pathways on copper foil

Irannejad Najafabadi, Neda; Li, Dan; Damerla, Varun Raj; Chen, Tianyuan et al.

Part of Journal of Chemical Physics, 2026

• DOI for Beyond the surface: Investigating CO₂ electroreduction pathways on copper foil

H₂ over Nanoceria: Microkinetic Simulation of a TPR Experiment

Du, Dou; Hermansson, Kersti; Broqvist, Peter; Kullgren, Jolla

Part of The Journal of Physical Chemistry C, p. 20922-20930, 2025

• DOI for H₂ over Nanoceria: Microkinetic Simulation of a TPR Experiment
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Short-range charge ordering in Mn-doped LiFePO4

Hammadi, Souzan; Schwarz, Fabian; Kullgren, Jolla; Brandell, Daniel et al.

Part of Physical Review B, 2025

• DOI for Short-range charge ordering in Mn-doped LiFePO4
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Navigating chemical design spaces for metal-ion batteries via machine-learning-guided phase-field simulations

Taghavian, Hamed; Vanoppen, Viktor; Berg, Erik; Broqvist, Peter et al.

Part of npj Computational Materials, 2025

• DOI for Navigating chemical design spaces for metal-ion batteries via machine-learning-guided phase-field simulations
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Size Does Not Matter, Attraction Does: A Computational Study of Doped LiNiO₂

Monsees, Frederike; Broqvist, Peter; Diddens, Diddo; Heuer, Andreas

Part of Journal of the Electrochemical Society, 2025

• DOI for Size Does Not Matter, Attraction Does: A Computational Study of Doped LiNiO₂
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Beyond the surface: Investigating CO₂ electroreduction pathways on copper foil

Irannejad Najafabadi, Neda; Li, Dan; Damerla, Varun Raj; Chen, Tianyuan et al.

Part of Journal of Chemical Physics, 2026

• DOI for Beyond the surface: Investigating CO₂ electroreduction pathways on copper foil

H₂ over Nanoceria: Microkinetic Simulation of a TPR Experiment

Du, Dou; Hermansson, Kersti; Broqvist, Peter; Kullgren, Jolla

Part of The Journal of Physical Chemistry C, p. 20922-20930, 2025

• DOI for H₂ over Nanoceria: Microkinetic Simulation of a TPR Experiment
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Short-range charge ordering in Mn-doped LiFePO4

Hammadi, Souzan; Schwarz, Fabian; Kullgren, Jolla; Brandell, Daniel et al.

Part of Physical Review B, 2025

• DOI for Short-range charge ordering in Mn-doped LiFePO4
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Navigating chemical design spaces for metal-ion batteries via machine-learning-guided phase-field simulations

Taghavian, Hamed; Vanoppen, Viktor; Berg, Erik; Broqvist, Peter et al.

Part of npj Computational Materials, 2025

• DOI for Navigating chemical design spaces for metal-ion batteries via machine-learning-guided phase-field simulations
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Size Does Not Matter, Attraction Does: A Computational Study of Doped LiNiO₂

Monsees, Frederike; Broqvist, Peter; Diddens, Diddo; Heuer, Andreas

Part of Journal of the Electrochemical Society, 2025

• DOI for Size Does Not Matter, Attraction Does: A Computational Study of Doped LiNiO₂
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The dynamics of plasmon-induced hot carrier creation in colloidal gold

Wach, Anna; Bericat Vadell, Robert; Bacellar, Camila; Cirelli, Claudio et al.

Part of Nature Communications, 2025

• DOI for The dynamics of plasmon-induced hot carrier creation in colloidal gold
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Investigation of charge transfer models on the evolution of phases in lithium iron phosphate batteries using phase-field simulations

Hammadi, Souzan; Broqvist, Peter; Brandell, Daniel; Ofori-Opoku, Nana

Part of Journal of Materials Chemistry A, p. 2849-2858, 2025

• DOI for Investigation of charge transfer models on the evolution of phases in lithium iron phosphate batteries using phase-field simulations
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Decoupling Plasmonic Hot Carrier from Thermal Catalysis via Electrode Engineering

Sekar, Pandiaraj; Bericat Vadell, Robert; Patehebieke, Yeersen; Broqvist, Peter et al.

Part of Nano Letters, p. 8619-8625, 2024

• DOI for Decoupling Plasmonic Hot Carrier from Thermal Catalysis via Electrode Engineering
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Impact of temperature on short-range charge ordering in LiFePO₄/FePO₄

Hammadi, Souzan; Kullgren, Jolla; Wolf, Matthew J.; Brandell, Daniel et al.

Part of Physical Review B, 2024

• DOI for Impact of temperature on short-range charge ordering in LiFePO₄/FePO₄
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First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

Zhang, Xie; Turiansky, Mark E.; Razinkovas, Lukas; Maciaszek, Marek et al.

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
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Reactivity of Organosilicon Additives with Water in Li-ion Batteries

Gogoi, Neeha; Wahyudi, Wandi; Mindemark, Jonas; Hernández, Guiomar et al.

Part of The Journal of Physical Chemistry C, p. 1654-1662, 2024

• DOI for Reactivity of Organosilicon Additives with Water in Li-ion Batteries
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Single-electron transfer reactions on surface-modified gold plasmons

Bericat Vadell, Robert; Sekar, Pandiaraj; Patehebieke, Yeersen; Zou, Xianshao et al.

Part of Materials Today Chemistry, 2023

• DOI for Single-electron transfer reactions on surface-modified gold plasmons
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Role of Oxygen in Vacancy-Induced Phase Formation and Crystallization of Al2TiO5-Based Chemical Vapor-Deposited Coatings

Öhman, Sebastian; Forslund, Axel; Lindblad, Rebecka; Nagy, Gyula et al.

Part of The Journal of Physical Chemistry C, p. 6456-6465, 2023

• DOI for Role of Oxygen in Vacancy-Induced Phase Formation and Crystallization of Al2TiO5-Based Chemical Vapor-Deposited Coatings
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H₂O₂(s) and H₂O₂2H₂O(s) crystals compared with ices: DFT functional assessment and D3 analysis

Arismendi Arrieta, Daniel Jose; Sen, Anik; Eriksson, Anders; Broqvist, Peter et al.

Part of Journal of Chemical Physics, 2023

• DOI for H₂O₂(s) and H₂O₂2H₂O(s) crystals compared with ices: DFT functional assessment and D3 analysis
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Toward an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria

Kocmaruk, Bojana; Ammothum Kandy, Akshay Krishna; Hermansson, Kersti; Kullgren, Jolla et al.

Part of Journal of Chemical Physics, 2023

• DOI for Toward an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria

Fortnet, a software package for training Behler-Parrinello neural networks

van der Heide, T.; Kullgren, Jolla; Broqvist, Peter; Bacic, V. et al.

Part of Computer Physics Communications, 2023

• DOI for Fortnet, a software package for training Behler-Parrinello neural networks
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Entrapped Molecule-Like Europium-Oxide Clusters in Zinc Oxide with Nearly Unaffected Host Structure

Mukherjee, Soham; Naim Katea, Sarmad; Rodrigues, Emille M.; Segre, Carlo. U. et al.

Part of Small, 2023

• DOI for Entrapped Molecule-Like Europium-Oxide Clusters in Zinc Oxide with Nearly Unaffected Host Structure
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Silyl-Functionalized Electrolyte Additives and Their Reactivity toward Lewis Bases in Li-Ion Cells

Gogoi, Neeha; Bowall, Erik; Lundström, Robin; Mozhzhukhina, Nataliia et al.

Part of Chemistry of Materials, p. 3831-3838, 2022

• DOI for Silyl-Functionalized Electrolyte Additives and Their Reactivity toward Lewis Bases in Li-Ion Cells
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Improving the transferability of density functional theory predictions through correlation analysis: Structural and energetic properties of $\mathrmNiX$ alloys $(X=\mathrmC, \mathrmSi, \mathrmGe, \mathrmand \mathrmSn)$

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter

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 $(X=\mathrmC, \mathrmSi, \mathrmGe, \mathrmand \mathrmSn)$
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Controlling the metal work function through atomic-scale surface engineering

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter

Part of Applied Surface Science, 2022

• DOI for Controlling the metal work function through atomic-scale surface engineering
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Phonon-Assisted Hot Carrier Generation in Plasmonic Semiconductor Systems

Hattori, Yocefu; Meng, Jie; Zheng, Kaibo; Meier de Andrade, Ageo et al.

Part of Nano Letters, p. 1083-1089, 2021

• DOI for Phonon-Assisted Hot Carrier Generation in Plasmonic Semiconductor Systems
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CCS: A software framework to generate two-body potentials using Curvature Constrained Splines

Krishna, Akshay A. K.; Wadbro, Eddie; Köhler, Christof; Mitev, Pavlin D. et al.

Part of Computer Physics Communications, 2021

• DOI for CCS: A software framework to generate two-body potentials using Curvature Constrained Splines

Editorial: Interfacial Structures and Their Properties

Paier, Joachim; Broqvist, Peter; Lin, Xiaohang

Part of Frontiers in Chemistry, 2021

• DOI for Editorial: Interfacial Structures and Their Properties
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Curvature Constrained Splines for DFTB Repulsive Potential Parametrization

Ammothum Kandy, Akshay Krishna; Wadbro, Eddie; Aradi, Bálint; Broqvist, Peter et al.

Part of Journal of Chemical Theory and Computation, p. 1771-1781, 2021

• DOI for Curvature Constrained Splines for DFTB Repulsive Potential Parametrization
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The water/ceria(111) interface: Computational overview and new structures

Röckert, Andreas; Kullgren, Jolla; Broqvist, Peter; Alwan, Seif et al.

Part of Journal of Chemical Physics, 2020

• DOI for The water/ceria(111) interface: Computational overview and new structures
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Lignin Intermediates on Palladium: Insights into Keto-Enol Tautomerization from Theoretical Modelling

Meier de Andrade, Ageo; Srifa, Pemikar; Broqvist, Peter; Hermansson, Kersti

Part of ChemSusChem, p. 6574-6581, 2020

• DOI for Lignin Intermediates on Palladium: Insights into Keto-Enol Tautomerization from Theoretical Modelling
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Quantitative and qualitative performance of density functional theory rationalized by reduced density gradient distributions

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter

Part of Phys. Rev. B, 2020

• DOI for Quantitative and qualitative performance of density functional theory rationalized by reduced density gradient distributions

Fast, Low-Cost Synthesis of ZnO:Eu Nanosponges and the Nature of Ln Doping in ZnO

Katea, Sarmad Naim; Broqvist, Peter; Kullgren, Jolla; Hemmer, Eva et al.

Part of Inorganic Chemistry, p. 7584-7602, 2020

• DOI for Fast, Low-Cost Synthesis of ZnO:Eu Nanosponges and the Nature of Ln Doping in ZnO

Simulated temperature programmed desorption experiments for calcined nanoceria powders

Du, Dou; Kullgren, Jolla; Kocmaruk, Bojana; Hermansson, Kersti et al.

Part of Journal of Catalysis, p. 252-259, 2020

• DOI for Simulated temperature programmed desorption experiments for calcined nanoceria powders

Initial Steps in PEO Decomposition on a Li Metal Electrode

Mirsakiyeva, Amina; Ebadi, Mahsa; Araujo, Carlos Moyses; Brandell, Daniel et al.

Part of The Journal of Physical Chemistry C, p. 22851-22857, 2019

• DOI for Initial Steps in PEO Decomposition on a Li Metal Electrode

Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation

Kim, Byung-Hyun; Kullgren, Jolla; Wolf, Matthew J.; Hermansson, Kersti et al.

Part of Frontiers in Chemistry, 2019

• DOI for Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation
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From Ceria Clusters to Nanoparticles: Superoxides and Supercharging

Du, Dou; Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter

Part of The Journal of Physical Chemistry C, p. 1742-1750, 2019

• DOI for From Ceria Clusters to Nanoparticles: Superoxides and Supercharging

Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates

Kebede, Getachew; Mitev, Pavlin D.; Broqvist, Peter; Eriksson, Anders et al.

Part of Journal of Chemical Theory and Computation, p. 584-594, 2019

• DOI for Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates

Lignin intermediates on the Pd surface: Effect of coverage

Srifa, Pemikar; Samec, Joseph; Broqvist, Peter; Hermansson, Kersti

Part of Abstracts of Papers of the American Chemical Society, 2018

Screened hybrid functionals applied to ceria: Effect of Fock exchange

Du, Dou; Wolf, Matthew J.; Hermansson, Kersti; Broqvist, Peter

Part of Physical Review B, 2018

• DOI for Screened hybrid functionals applied to ceria: Effect of Fock exchange

Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain

Kim, Byung-Hyun; Park, Mina; Kim, Gyubong; Hermansson, Kersti et al.

Part of The Journal of Physical Chemistry C, p. 15297-15303, 2018

• DOI for Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain

Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2

Barcaro, Giovanni; Sernenta, Luca; Monti, Susanna; Carravetta, Vincenzo et al.

Part of The Journal of Physical Chemistry C, p. 23405-23413, 2018

• DOI for Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2

Fluorine impurities at CeO2(111): Effects on oxygen vacancy formation, molecular adsorption, and surface re-oxidation

Wolf, Matthew J.; Kullgren, Jolla; Broqvist, Peter; Hermansson, Kersti

Part of Journal of Chemical Physics, 2017

• DOI for Fluorine impurities at CeO2(111): Effects on oxygen vacancy formation, molecular adsorption, and surface re-oxidation

Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)

Kebede, Getachew G.; Spångberg, Daniel; Mitev, Pavlin D.; Broqvist, Peter et al.

Part of Journal of Chemical Physics, 2017

• DOI for Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)
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Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D

Kullgren, Jolla; Wolf, Matthew J.; Hermansson, Kersti; Koehler, Christof et al.

Part of The Journal of Physical Chemistry C, p. 4593-4607, 2017

• DOI for Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D

Subsurface hydrogen bonds at the polar Zn-terminated ZnO(0001) surface

Hellström, Matti; Beinik, Igor; Broqvist, Peter; Lauritsen, Jeppe V. et al.

Part of PHYSICAL REVIEW B, 2016

• DOI for Subsurface hydrogen bonds at the polar Zn-terminated ZnO(0001) surface

Bismuth Iodide Perovskite Materials for Solar Cell Applications: Electronic Structure, Optical Transitions and Directional Charge Transport

Pazoki, Meysam; Johansson, Malin B.; Zhu, Huimin; Broqvist, Peter et al.

Part of The Journal of Physical Chemistry C, p. 29039-29046, 2016

• DOI for Bismuth Iodide Perovskite Materials for Solar Cell Applications: Electronic Structure, Optical Transitions and Directional Charge Transport

Detecting Important Intermediates in Pd Catalyzed Depolymerization of a Lignin Model Compound by a Combination of DFT Calculations and Constrained Minima Hopping

Srifa, Pemikar; Galkin, Maxim V.; Samec, Joseph S. M.; Hermansson, Kersti et al.

Part of The Journal of Physical Chemistry C, p. 23469-23479, 2016

• DOI for Detecting Important Intermediates in Pd Catalyzed Depolymerization of a Lignin Model Compound by a Combination of DFT Calculations and Constrained Minima Hopping

Enhanced wetting of Cu on ZnO by migration of subsurface oxygen vacancies

Beinik, Igor; Hellström, Matti; Jensen, Thomas N.; Broqvist, Peter et al.

Part of Nature Communications, 2015

• DOI for Enhanced wetting of Cu on ZnO by migration of subsurface oxygen vacancies
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Water-Induced Oxidation and Dissociation of Small Cu Clusters on ZnO(101̅0)

Hellström, Matti; Spångberg, Daniel; Broqvist, Peter; Hermansson, Kersti

Part of The Journal of Physical Chemistry C, p. 1382-1390, 2015

• DOI for Water-Induced Oxidation and Dissociation of Small Cu Clusters on ZnO(101̅0)

ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles

Broqvist, Peter; Kullgren, Jolla; Wolf, Matthew J.; van Duin, Adri C. T. et al.

Part of The Journal of Physical Chemistry C, p. 13598-13609, 2015

• DOI for ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles

Reactive oxygen species in stoichiometric ceria: Bulk and low-index surfaces

Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter

Part of Physica Status Solidi. Rapid Research Letters, p. 600-604, 2014

• DOI for Reactive oxygen species in stoichiometric ceria: Bulk and low-index surfaces

Formic Acid on TiO2-x (110): Dissociation, Motion, and Vacancy Healing

Hu, Shuanglin; Bopp, Philippe A.; Österlund, Lars; Broqvist, Peter et al.

Part of The Journal of Physical Chemistry C, p. 14876-14887, 2014

• DOI for Formic Acid on TiO2-x (110): Dissociation, Motion, and Vacancy Healing

Large-scale SCC-DFTB calculations of reconstructed polar ZnO surfaces

Huber, Stefan E.; Hellström, Matti; Probst, Michael; Hermansson, Kersti et al.

Part of Surface Science, p. 50-61, 2014

• DOI for Large-scale SCC-DFTB calculations of reconstructed polar ZnO surfaces

Small Cu Clusters Adsorbed on ZnO(10(1)over-bar0) Show Even-Odd Alternations in Stability and Charge Transfer

Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti; Broqvist, Peter

Part of The Journal of Physical Chemistry C, p. 6480-6490, 2014

• DOI for Small Cu Clusters Adsorbed on ZnO(10(1)over-bar0) Show Even-Odd Alternations in Stability and Charge Transfer

Focus on Functional Oxides Preface

Knaup, Jan M.; Frauenheim, Thomas; Broqvist, Peter; Ramanathan, Shriram

Part of Physica Status Solidi. Rapid Research Letters, p. 451-452, 2014

• DOI for Focus on Functional Oxides Preface

Supercharged Low-Temperature Oxygen Storage Capacity of Ceria at the Nanoscale

Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter

Part of The Journal of Physical Chemistry Letters, p. 604-608, 2013

• DOI for Supercharged Low-Temperature Oxygen Storage Capacity of Ceria at the Nanoscale

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System

Hellström, Matti; Jorner, Kjell; Bryngelsson, Maria; Huber, Stefan E. et al.

Part of The Journal of Physical Chemistry C, p. 17004-17015, 2013

• DOI for An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System

Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case Study

Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti; Broqvist, Peter

Part of Journal of Chemical Theory and Computation, p. 4673-4678, 2013

• DOI for Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case Study

Cu dimer formation mechanism on the ZnO(10(1)over-bar0) surface

Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti; Broqvist, Peter

Part of Physical Review B. Condensed Matter and Materials Physics, p. 235302, 2012

• DOI for Cu dimer formation mechanism on the ZnO(10(1)over-bar0) surface

Phonon-assisted hot carrier generation in plasmonic semiconductor systems

Hattori, Yocefu; Meng, Jie; Zheng, Kaibo; Meier de Andrade, Ageo et al.

Part of Nano letters (Print)

Exploring Metal Electroplating for Energy Storage by Quartz Crystal Microbalance: A Review

Vanoppen, Viktor; Johannsmann, Diethelm; Hou, Xu; Sjölund, Jens et al.

Part of ADVANCED SENSOR RESEARCH, 2024

• DOI for Exploring Metal Electroplating for Energy Storage by Quartz Crystal Microbalance: A Review
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Multiscale Modeling of Battery Materials

Marchiori, Cleber; Mace, Amber; Kullgren, Jolla; Broqvist, Peter

2019

A material chemistry tool for generating two body potentials

Krishna, Akshay; Wadbro, Eddie; Kholer, Christof; Mitev, Pavlin D. et al.

2019

Rationalizing Results from Density Functional Theory in Terms of Exchange Energy and Dispersion Interactions

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter

2019

Computational modelling of nanosystems

Kocmaruk, Bojana; Kullgren, Jolla; Broqvist, Peter

2019

Computational modelling of nanosystems

Kocmaruk, Bojana; Kullgren, Jolla; Broqvist, Peter

2019

Chemistry of Complex Materials

Broqvist, Peter; Kullgren, Jolla; Zhang, Chao; Mitev, Pavlin D. et al.

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

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter

2019

Insights into reactive nanoparticles

Meier de Andrade, Ageo; Kullgren, Jolla; Sá, Jacinto; Broqvist, Peter

2019

vdW FUNCTIONALS AND DISPERSION CORRECTIONS IMPROVE ACCURACY IN DFT CALCULATIONS OF A BIMETALLIC CATALYST

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter

2019

vdW FUNCTIONALS AND DISPERSION CORRECTIONS IMPROVE ACCURACY IN DFT CALCULATIONS OF A BIMETALLIC CATALYST

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter

2019

On the Importance of Dispersion in Electronic Structure Calculations of NanoAlloys

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter

2019

Insights into reactive nanoparticles

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter; Sá, Jacinto

2018

Chemistry of Complex Materials

Broqvist, Peter; Kullgren, Jolla; Zhang, Chao; Du, Dou et al.

2017

What the eyes cannot see: The chemistry of a catalyst

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter

2017

Multiscale modelling of CeO2 nano-interfaces

Kim, Byung-Hyun; Hermansson, Kersti; Wolf, Matthew J.; Kullgren, Jolla et al.

2017

Can water affect the shape of CeO₂ nanopartiles?

Krishna Ammothum Kandy, Akshay; Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter

2017

Multiscale modelling: the spiral staircase from theory to experiment

Broqvist, Peter

2017

SCC-DFTB simulations of ceria surfaces and nanoparticles

Kullgren, Jolla; Kim, Byung-Hyun; Hermansson, Kersti; Broqvist, Peter

2017

• Download full text (pdf) of SCC-DFTB simulations of ceria surfaces and nanoparticles

Ceria chemistry at the nanoscale: effect of the environment

Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter

Part of Solar Hydrogen And Nanotechnology Viii, 2013

• DOI for Ceria chemistry at the nanoscale: effect of the environment

Simulated temperature programmed reduction by H₂ — a key to understanding OSC on nanoceria

Du, Dou; Hermansson, Kersti; Broqvist, Peter; Kullgren, Jolla

Accurate description of Ce 4f states in reduced ceria using SCC-DFTB+U simulations

Kocmaruk, Bojana; Ammothum Kandy, Akshay Krishna; Kullgren, Jolla; Broqvist, Peter

Development of efficient linearly parametrized force fields for ionic materials

Ammothum kandy, Akshay; Wadbro, Eddie; Broqvist, Peter; Kullgren, Jolla

Improving the transferability of density functional predictions through correlation analysis: structural and energetic properties of NiX alloys (X=C, Si, Ge and Sn)

Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter

Stabilization of enol lignin models through surface alloying

Meier de Andrade, Ageo; Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter

Deciphering the existence of hexagonal sodium zirconate CO2 sorbent

Chang, Ribooga; Cheung, Ocean; Menon, Ashok S.; Erik, Svensson Grape et al.

• DOI for Deciphering the existence of hexagonal sodium zirconate CO2 sorbent

Hydrogen-Bond Relations for Surface OH Species

Kebede, Getachew; Mitev, Pavlin D.; Broqvist, Peter; Kullgren, Jolla et al.

Part of The Journal of Physical Chemistry C, p. 4849-4858, 2018

• DOI for Hydrogen-Bond Relations for Surface OH Species