Theoretical Inorganic Chemistry

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

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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

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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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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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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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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

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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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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

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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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Controlling the metal work function through atomic-scale surface engineering

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

Part of Applied Surface Science, 2022

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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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Data Management Plans: the Importance of Data Management in the BIG-MAP Project

Castelli, Ivano E.; Arismendi-Arrieta, Daniel J.; Bhowmik, Arghya; Cekic-Laskovic, Isidora et al.

Part of Batteries & Supercaps, p. 1803-1812, 2021

• DOI for Data Management Plans: the Importance of Data Management in the BIG-MAP Project
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Vertical-Flow Paper Sensor for On-Site and Prompt Evaluation of Chloride Contamination in Concrete Structures

Colozza, Noemi; Tazzioli, Sara; Sassolini, Alessandro; Agosta, Lorenzo et al.

Part of Analytical Chemistry, p. 14369-14374, 2021

• DOI for Vertical-Flow Paper Sensor for On-Site and Prompt Evaluation of Chloride Contamination in Concrete Structures

Multiparametric analysis by paper-assisted potentiometric sensors for diagnostic and monitoring of reinforced concrete structures

Colozza, Noemi; Tazzioli, Sara; Sassolini, Alessandro; Agosta, Lorenzo et al.

Part of Sensors and actuators. B, Chemical, 2021

• DOI for Multiparametric analysis by paper-assisted potentiometric sensors for diagnostic and monitoring of reinforced concrete structures

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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Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks

Kinik, F. Pelin; Ortega-Guerrero, Andres; Ebrahim, Fatmah Mish; Ireland, Christopher P. et al.

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
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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

Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO₂

Mitev, Pavlin D.; Briels, W. J.; Hermansson, Kersti

Part of Journal of Physical Chemistry B, p. 13886-13895, 2021

• DOI for Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO₂
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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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Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning

Shao, Yunqi; Knijff, Lisanne; Dietrich, Florian M.; Hermansson, Kersti et al.

Part of Batteries & Supercaps, p. 585-595, 2021

• DOI for Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning
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Oxygen chemistry of halogen-doped CeO2(111)

Wolf, Matthew J.; Larsson, Ernst D.; Hermansson, Kersti

Part of Physical Chemistry, Chemical Physics - PCCP, p. 19375-19385, 2021

• DOI for Oxygen chemistry of halogen-doped CeO2(111)
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Regulation of CO oxidation with Pd additives on Nb2CO2 MXene

Zhang, Xilin; Xu, Chang; Zhang, Yiying; Cheng, Cheng et al.

Part of International journal of hydrogen energy, p. 8477-8485, 2021

• DOI for Regulation of CO oxidation with Pd additives on Nb2CO2 MXene

Thermodynamics of dissociated water motifs at oxide-bulk water interfaces: The TiO2 anatase (001) case

Zollo, Giuseppe; Hermansson, Kersti; Agosta, Lorenzo

Part of Applied Surface Science, 2021

• DOI for Thermodynamics of dissociated water motifs at oxide-bulk water interfaces: The TiO2 anatase (001) case

Elucidating the guest disorder in structure II argon hydrate - A neutron diffraction isotopic substitution study

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

Part of Journal of Solid State Chemistry, 2020

• DOI for Elucidating the guest disorder in structure II argon hydrate - A neutron diffraction isotopic substitution study

A Paper-Based Potentiometric Sensor for Solid Samples: Corrosion Evaluation of Reinforcements Embedded in Concrete Structures as a Case Study

Colozza, Noemi; Sassolini, Alessandro; Agosta, Lorenzo; Bonfanti, Alfredo et al.

Part of ChemElectroChem, p. 2274-2282, 2020

• DOI for A Paper-Based Potentiometric Sensor for Solid Samples: Corrosion Evaluation of Reinforcements Embedded in Concrete Structures as a Case Study

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

Polyketones as Host Materials for Solid Polymer Electrolytes

Eriksson, Therese; Mace, Amber; Manabe, Yumehiro; Yoshizawa-Fujita, Masahiro et al.

Part of Journal of the Electrochemical Society, 2020

• DOI for Polyketones as Host Materials for Solid Polymer Electrolytes
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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

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

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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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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Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions

Shao, Yunqi; Hellström, Matti; Yllö, Are; Mindemark, Jonas et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 10426-10430, 2020

• DOI for Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
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