Jolla Kullgren

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

A foundation model for atomistic materials chemistry

Batatia, Ilyes; Benner, Philipp; Chiang, Yuan; Elena, Alin M. et al.

Part of Journal of Chemical Physics, 2025

NiO-Ni₂P/C₃N₄ heterostructures with synergistic adsorption-electrocatalysis functions for suppressing polysulfide shuttle effect in lithium sulfur batteries

Hou, Yaolin; Kullgren, Jolla; Han, Lei; Qian, Pengyuan et al.

Part of Journal of Colloid and Interface Science, 2025

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

Effects of partial isovalent substitution of V with (Ti,Fe) on redox reactivity in Li₂VO₂F battery cathodes

Hirsbrunner, Moritz; Källquist, Ida; Kullgren, Jolla; Rensmo, Håkan et al.

Part of Journal of Materials Chemistry A, p. 13852-13859, 2024

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

Modelling interfacial ionic transport in Li₂VO₂F cathodes during battery operation

Kullgren, Jolla; Chang, Jin Hyun; Loftager, Simon; Dhillon, Shweta et al.

Part of Energy Advances, p. 2271-2279, 2024

Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling

Röckert, Andreas; Kullgren, Jolla; Sethio, Daniel; Agosta, Lorenzo et al.

Part of Journal of Chemical Physics, 2023

Water in Crystals: A Database for ML and a Knowledge Base for Vibrational Prediction

Kullgren, Jolla; Röckert, Andreas; Hermansson, Kersti

Part of The Journal of Physical Chemistry C, p. 13740-13750, 2023

Low-Temperature Cation Ordering in High Voltage Spinel Cathode Material

Gustafsson, Olof; Kullgren, Jolla; Brant, William

Part of ACS Applied Energy Materials, p. 5000-5008, 2023

DOI for Low-Temperature Cation Ordering in High Voltage Spinel Cathode Material

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

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

Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces

Röckert, Andreas; Kullgren, Jolla; Hermansson, Kersti

Part of Journal of Chemical Theory and Computation, p. 7683-7694, 2022

Adsorption and Catalytic Oxidation of NO₂ on Anatase TiO₂: Concerted Nitrate Interaction and Photon-Stimulated Reaction

Langhammer, David; Kullgren, Jolla; Österlund, Lars

Part of ACS Catalysis, p. 10472-10481, 2022

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

Electrochemical Sodiation and Desodiation of Gallium

Le Ruyet, Ronan; Kullgren, Jolla; Naylor, Andrew J.; Younesi, Reza

Part of Journal of the Electrochemical Society, 2022

Controlling the metal work function through atomic-scale surface engineering

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

Part of Applied Surface Science, 2022

A Halogen‐Free and Flame‐Retardant Sodium Electrolyte Compatible with Hard Carbon Anodes

Colbin, Simon; Mogensen, Ronnie; Buckel, Alexander; Wang, Yong‐Lei et al.

Part of Advanced Materials Interfaces, 2021

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

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

Using DFTB to Model Photocatalytic Anatase-Rutile TiO₂ Nanocrystalline Interfaces and Their Band Alignment

Gupta, Verena Kristin; Aradi, Balint; Kweon, Kyoung; Keilbart, Nathan et al.

Part of Journal of Chemical Theory and Computation, p. 5239-5247, 2021

Revealing capacity fading in Sb-based anodes using symmetric sodium-ion cells

Tesfamhret, Yonas; Carboni, Marco; Asfaw, Habtom Desta; Kullgren, Jolla et al.

Part of Journal of Physics, 2021

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

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

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

Photoinduced Adsorption and Oxidation of SO₂ on Anatase TiO₂(101)

Langhammer, David; Kullgren, Jolla; Österlund, Lars

Part of Journal of the American Chemical Society, p. 21767-21774, 2020

Short-range ordering in the Li-rich disordered rock salt cathode material Li₂VO₂F revealed by Raman spectroscopy

Mozhzhukhina, Nataliia; Kullgren, Jolla; Baur, Christian; Gustafsson, Olof et al.

Part of Journal of Raman Spectroscopy, p. 2095-2101, 2020

Density Functional Tight Binding Theory Approach for the CO2 Reduction Reaction Paths on Anatase TiO2 Surfaces

Pazoki, Meysam; Larsson, Ernst Dennis; Kullgren, Jolla

Part of ACS Omega, p. 25819-25823, 2020

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

Establishing structure-sensitivity of ceria reducibility: real-time observations of surface hydrogen interactions

Duchon, Tomas; Hackl, Johanna; Mueller, David N.; Kullgren, Jolla et al.

Part of Journal of Materials Chemistry A, p. 5501-5507, 2020

DOI for Establishing structure-sensitivity of ceria reducibility: real-time observations of surface hydrogen interactions

Oligomer Electrolytes for Light-Emitting Electrochemical Cells: Influence of the End Groups on Ion Coordination, Ion Binding, and Turn-on Kinetics

Gerz, Isabelle; Lindh, E. Mattias; Thordarson, Pall; Edman, Ludvig et al.

Part of ACS Applied Materials and Interfaces, p. 40372-40381, 2019

DOI for Oligomer Electrolytes for Light-Emitting Electrochemical Cells: Influence of the End Groups on Ion Coordination, Ion Binding, and Turn-on Kinetics

Degradation Mechanisms in Li₂VO₂F Li-Rich Disordered Rock-Salt Cathodes

Källquist, Ida; Naylor, Andrew J.; Baur, Christian; Chable, Johann et al.

Part of Chemistry of Materials, p. 6084-6096, 2019

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

Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping

Kettner, Miroslav; Duchon, Tomas; Wolf, Matthew J.; Kullgren, Jolla et al.

Part of Journal of Chemical Physics, 2019

DOI for Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping

STM Images of Anionic Defects at CeO₂(111)-A Theoretical Perspective

Wolf, Matthew J.; Castleton, Christopher W. M.; Hermansson, Kersti; Kullgren, Jolla

Part of Frontiers in Chemistry, 2019

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

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

Benchmarking Density Functional Theory Functionals for Polarons in Oxides: Properties of CeO2

Castleton, Christopher W. M.; Lee, Amy; Kullgren, Jolla

Part of The Journal of Physical Chemistry C, p. 5164-5175, 2019

DOI for Benchmarking Density Functional Theory Functionals for Polarons in Oxides: Properties of CeO2

SO₂ adsorption on rutile TiO₂(110): An infrared reflection-absorption spectroscopy and density functional theory study

Langhammer, David; Kullgren, Jolla; Mitev, Pavlin D.; Österlund, Lars

Part of Surface Science, p. 46-51, 2018

DOI for SO₂ adsorption on rutile TiO₂(110): An infrared reflection-absorption spectroscopy and density functional theory study

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10(1)over-bar0) interface from a high-dimensional neural network potential

Quaranta, Vanessa; Hellstroem, Matti; Behler, Joerg; Kullgren, Jolla et al.

Part of Journal of Chemical Physics, 2018

DOI for Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10(1)over-bar0) interface from a high-dimensional neural network potential

Dedoping of Lead Halide Perovskites Incorporating Monovalent Cations

Abdi-Jalebi, Mojtaba; Pazoki, Meysam; Philippe, Bertrand; Dar, M. Ibrahim et al.

Part of ACS Nano, p. 7301-7311, 2018

DOI for Dedoping of Lead Halide Perovskites Incorporating Monovalent Cations

The electronic structure and band interface of cesium bismuth iodide on a titania heterostructure using hard X-ray spectroscopy

Phuyal, Dibya; Jain, Sagar Motilal; Philippe, Bertrand; Johansson, Malin B et al.

Part of Journal of Materials Chemistry A, p. 9498-9505, 2018

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

DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111)

Kullgren, Jolla; Wolf, Matthew J.; Mitev, Pavlin D.; Hermansson, Kersti et al.

Part of The Journal of Physical Chemistry C, p. 15127-15134, 2017

DOI for DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111)

Modification of valence band of ceria via anion doping with fluorine

Kettner, Miroslav; Duchon, Tomas; Wolf, Matthew; Kullgren, Jolla et al.

Part of Abstracts of Papers of the American Chemical Society, 2017

Photoinduced Stark Effects and Mechanism of Ion Displacement in Perovskite Solar Cell Materials

Pazoki, Meysam; Jacobsson, T. Jesper; Kullgren, Jolla; Johansson, Erik M. J. et al.

Part of ACS Nano, p. 2823-2834, 2017

DOI for Photoinduced Stark Effects and Mechanism of Ion Displacement in Perovskite Solar Cell Materials

Electronic structure of organic–inorganic lanthanide iodide perovskite solar cell materials

Pazoki, Meysam; Röckert, Andreas; Wolf, Matthew J.; Imani, Roghayeh et al.

Part of Journal of Materials Chemistry A, p. 23131-23138, 2017

DOI for Electronic structure of organic–inorganic lanthanide iodide perovskite solar cell materials

Photon Energy-Dependent Hysteresis Effects in Lead Halide Perovskite Materials

Pazoki, Meysam; Jacobsson, Jesper T.; Cruz, Silver; Johansson, Malin B. et al.

Part of The Journal of Physical Chemistry C, p. 26180-26187, 2017

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

Vacancy dipole interactions and the correlation with monovalent cation dependent ion movement in lead halide perovskite solar cell materials

Pazoki, Meysam; Wolf, Matthew J.; Edvinsson, Tomas; Kullgren, Jolla

Part of Nano Energy, p. 537-543, 2017

DOI for Vacancy dipole interactions and the correlation with monovalent cation dependent ion movement in lead halide perovskite solar cell materials

Comment on: "Clustering of Oxygen Vacancies at CeO2(111): Critical Role of Hydroxyls"

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

Part of Physical Review Letters, 2016

DOI for Comment on: "Clustering of Oxygen Vacancies at CeO2(111): Critical Role of Hydroxyls"

Water splitting and the band edge positions of TiO2

Deak, Peter; Kullgren, Jolla; Aradi, Balint; Frauenheim, Thomas et al.

Part of Electrochimica Acta, p. 27-34, 2016

DOI for Water splitting and the band edge positions of TiO2

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

Sulfidation and Sulfur Recovery from SO2 over Ceria

Jolla, Kullgren; Lu, ZS.; Yang, ZX; Hermansson, Kersti

Part of The Journal of Physical Chemistry C, p. 17499-17504, 2014

DOI for Sulfidation and Sulfur Recovery from SO2 over Ceria

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

Many Competing Ceria (110) Oxygen Vacancy Structures: From Small to Large Supercells

Kullgren, Jolla; Hermansson, Kersti; Castleton, Christopher

Part of Journal of Chemical Physics, 2012

DOI for Many Competing Ceria (110) Oxygen Vacancy Structures: From Small to Large Supercells

Sulfidation of ceria surfaces from sulfur and sulfur diffusion

Zhansheng, Lu; Kullgren, Jolla; Yang, Zongxian; Hermansson, Kersti

Part of The Journal of Physical Chemistry C, p. 8417-8425, 2012

DOI for Sulfidation of ceria surfaces from sulfur and sulfur diffusion

SOx on ceria from adsorbed SO2

Lu, Zhansheng; Müller, Carsten; Yang, Zongxian; Hermansson, Kersti et al.

Part of Journal of Chemical Physics, p. 184703, 2011

DOI for SOx on ceria from adsorbed SO2

B3LYP calculations of cerium oxides

Kullgren, Jolla; Castleton, Christopher W. M.; Müller, Carsten; Ramo, David Muñoz et al.

Part of Journal of Chemical Physics, 2010

DOI for B3LYP calculations of cerium oxides

Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria

Castleton, Christopher; Kullgren, Jolla; Hermansson, Kersti

Part of Journal of Chemical Physics, p. 244704-244704-11, 2007

DOI for Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria

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)

Low Temperature Cation Ordering in High Voltage Spinel Cathode Material

Gustafsson, Olof; Kullgren, Jolla; Brant, William

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