Theoretical Inorganic Chemistry

Water under hydrophobic confinement: entropy and diffusion

Agosta, Lorenzo; Wang, Yong; Hermansson, Kersti; Dzugutov, Mikhail

Part of Journal of Chemical Physics, 2025

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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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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

• DOI for NiO-Ni₂P/C₃N₄ heterostructures with synergistic adsorption-electrocatalysis functions for suppressing polysulfide shuttle effect in lithium sulfur batteries
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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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7Li NMR Chemical Shifts in Battery-Relevant Electrolytes: Ligand-Induced Shifts Cancel in Both Experiment and Calculation

Sethio, Daniel; Bopp, Philippe; Hermansson, Kersti

Part of ChemSusChem, 2025

• DOI for 7Li NMR Chemical Shifts in Battery-Relevant Electrolytes: Ligand-Induced Shifts Cancel in Both Experiment and Calculation
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Molecular dynamics simulations of the sputtering of boron and boron oxide surfaces

Shermukhamedov, Shokirbek; Maihom, Thana; Hermansson, Kersti; Probst, Michael

Part of RSC Advances, p. 34274-34281, 2025

• DOI for Molecular dynamics simulations of the sputtering of boron and boron oxide surfaces
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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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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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Calculated solvation and ionization energies for thousands of organic molecules relevant to battery design

Weinreich, Jan; Karandashev, Konstantin; Arismendi Arrieta, Daniel Jose; Hermansson, Kersti et al.

Part of Machine Learning, 2025

• DOI for Calculated solvation and ionization energies for thousands of organic molecules relevant to battery design
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The entropic origin of the enhancement of liquid diffusion close to a neutral confining surface

Agosta, Lorenzo; Briels, Wim; Hermansson, Kersti; Dzugutov, Mikhail

Part of Journal of Chemical Physics, 2024

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Adsorption of Glycine on TiO₂ in Water from On-the-fly Free-Energy Calculations and In Situ Electrochemical Impedance Spectroscopy

Agosta, Lorenzo; Fiore, Luca; Colozza, Noemi; Pérez-Ropero, Guillermo et al.

Part of Langmuir, p. 12009-12016, 2024

• DOI for Adsorption of Glycine on TiO₂ in Water from On-the-fly Free-Energy Calculations and In Situ Electrochemical Impedance Spectroscopy
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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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Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Gustafsson, Hannes; Kozdra, Melania; Smit, Berend; Barthel, Senja et al.

Part of Journal of Chemical Theory and Computation, p. 18-29, 2024

• DOI for Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
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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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Reducing training data needs with minimal multilevel machine learning (M3L)

Heinen, Stefan; Khan, Danish; Falk von Rudorff, Guido; Karandashev, Konstantin et al.

Part of Machine Learning, 2024

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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

• DOI for Effects of partial isovalent substitution of V with (Ti,Fe) on redox reactivity in Li₂VO₂F battery cathodes
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The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations

Kozdra, Melania; Brandell, Daniel; Araujo, C. Moyses; Mace, Amber

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
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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

• DOI for Modelling interfacial ionic transport in Li₂VO₂F cathodes during battery operation
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A polarizable valence electron density based force field for high-energy interactions between atoms and molecules

Romero, Jose; Limao-Vieira, Paulo; Maihom, Thana; Hermansson, Kersti et al.

Part of Journal of Chemical Physics, 2024

• DOI for A polarizable valence electron density based force field for high-energy interactions between atoms and molecules
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A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules

Romero, José; Limão-Vieira, Paulo; Hermansson, Kersti; Probst, Michael

Part of Journal of Physical Chemistry A, p. 1163-1172, 2024

• DOI for A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules
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Understanding Mobile Particles in Solid-State Materials: From the Perspective of Potential Energy Surfaces

Schwarz, Fabian; Barthel, Senja; Mace, Amber

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
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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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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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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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Origin of the Hydrophobic Behaviour of Hydrophilic CeO₂

Agosta, Lorenzo; Arismendi-Arrieta, Daniel; Dzugutov, Mikhail; Hermansson, Kersti

Part of Angewandte Chemie International Edition, 2023

• DOI for Origin of the Hydrophobic Behaviour of Hydrophilic CeO₂
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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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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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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

Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design

Karandashev, Konstantin; Weinreich, Jan; Heinen, Stefan; Arismendi Arrieta, Daniel Jose et al.

Part of Journal of Chemical Theory and Computation, p. 8861-8870, 2023

• DOI for Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design
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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

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

• DOI for Water in Crystals: A Database for ML and a Knowledge Base for Vibrational Prediction
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Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent

Magdau, Ioan-Bogdan; Arismendi-Arrieta, Daniel J.; Smith, Holly E.; Grey, Clare P. et al.

Part of npj Computational Materials, 2023

• DOI for Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent
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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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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

• DOI for Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling
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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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A New Mars-van Krevelen Mechanism for CO Oxidation on a Ti-Decorated MXene

Zhang, Xilin; Peng, Qianqian; Chen, Lu; Lu, Zhansheng et al.

Part of Advanced Materials Interfaces, 2023

• DOI for A New Mars-van Krevelen Mechanism for CO Oxidation on a Ti-Decorated MXene
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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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A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+

Amici, Julia; Asinari, Pietro; Ayerbe, Elixabete; Barboux, Philippe et al.

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+
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Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries

Bhowmik, Arghya; Berecibar, Maitane; Casas-Cabanas, Montse; Csanyi, Gabor et al.

Part of Advanced Energy Materials, 2022

• DOI for Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries
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Exploring High-Pressure Transformations in Low-Z (H₂, Ne) Hydrates at Low Temperatures

Brant Carvalho, Paulo H. B.; Mace, Amber; Nangoi, Inna Martha; Leitao, Alexandre A. et al.

Part of Crystals, 2022

• DOI for Exploring High-Pressure Transformations in Low-Z (H₂, Ne) Hydrates at Low Temperatures
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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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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

• DOI for Adsorption and Catalytic Oxidation of NO₂ on Anatase TiO₂: Concerted Nitrate Interaction and Photon-Stimulated Reaction
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Electrochemical Sodiation and Desodiation of Gallium

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

Part of Journal of the Electrochemical Society, 2022

• DOI for Electrochemical Sodiation and Desodiation of Gallium
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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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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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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

• DOI for Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces
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CO oxidation on MXene (Mo2CS2) supported single-atom catalyst: A termolecular Eley-Rideal mechanism

Talib, Shamraiz Hussain; Lu, Zhansheng; Bashir, Beenish; Hussain, Sajjad et al.

Part of Chinese Chemical Letters, 2022

• DOI for CO oxidation on MXene (Mo2CS2) supported single-atom catalyst: A termolecular Eley-Rideal mechanism

Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion

Agosta, Lorenzo; Dzugutov, Mikhail; Hermansson, Kersti

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
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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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Pressure-induced amorphization of noble gas clathrate hydrates

Carvalho, Paulo H. B. Brant; Mace, Amber; Andersson, Ove; Tulk, Chris A. et al.

Part of Physical Review B, 2021

• DOI for Pressure-induced amorphization of noble gas clathrate hydrates
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