Kersti Hermansson

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

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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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Water under hydrophobic confinement: entropy and diffusion

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

Part of Journal of Chemical Physics, 2025

• DOI for Water under hydrophobic confinement: entropy and diffusion
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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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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

• DOI for A foundation model for atomistic materials chemistry
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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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Water under hydrophobic confinement: entropy and diffusion

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

Part of Journal of Chemical Physics, 2025

• DOI for Water under hydrophobic confinement: entropy and diffusion
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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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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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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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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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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

• DOI for Reducing training data needs with minimal multilevel machine learning (M3L)
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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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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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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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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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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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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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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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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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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

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

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

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

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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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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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

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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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

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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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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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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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

Tuning the ORR activity of Pt-based Ti(2)CO(2)MXenes by varying the atomic cluster size and doping with metals

Zhang, Xilin; Zhang, Yiying; Cheng, Cheng; Yang, Zongxian et al.

Part of Nanoscale, p. 12497-12507, 2020

• DOI for Tuning the ORR activity of Pt-based Ti(2)CO(2)MXenes by varying the atomic cluster size and doping with metals

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

Identification of High-Performance Single-Atom MXenes Catalysts for Low-Temperature CO Oxidation

Cheng, Cheng; Zhang, Xilin; Yang, Zongxian; Hermansson, Kersti

Part of Advanced Theory and Simulations, 2019

• DOI for Identification of High-Performance Single-Atom MXenes Catalysts for Low-Temperature CO Oxidation

Effects of H-bond asymmetry on the electronic properties of liquid water: An AIMD analysis

Bako, Imre; Daru, Janos; Pothoczki, Szilvia; Pusztai, Laszlo et al.

Part of Journal of Molecular Liquids, 2019

• DOI for Effects of H-bond asymmetry on the electronic properties of liquid water: An AIMD analysis

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

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

Screen-printed electrode as a cost-effective and miniaturized analytical tool for corrosion monitoring of re-inforced concrete

Sassolini, Alessandro; Colozza, Noemi; Papa, Elena; Hermansson, Kersti et al.

Part of Electrochemistry communications, p. 69-72, 2019

• DOI for Screen-printed electrode as a cost-effective and miniaturized analytical tool for corrosion monitoring of re-inforced concrete
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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

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

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

Red-shifting and blue-shifting OH groups on metal oxide surfaces: towards a unified picture

Kebede, Getachew; Mitev, Pavlin D.; Briels, Wim; Hermansson, Kersti

Part of Physical Chemistry, Chemical Physics - PCCP, p. 12678-12687, 2018

• DOI for Red-shifting and blue-shifting OH groups on metal oxide surfaces: towards a unified picture
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CO₂ Hydration Shell Structure and Transformation

Zukowski, Samual R.; Mitev, Pavlin D.; Hermansson, Kersti; Ben-Amotz, Dor

Part of The Journal of Physical Chemistry Letters, p. 2971-2975, 2017

• DOI for CO₂ Hydration Shell Structure and Transformation

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

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

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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How can we detect hydrogen bond local cooperativity in liquid water: A simulation study

Bakó, Imre; Lábas, Anikó; Hermansson, Kersti; Oláh, Julianna

Part of Journal of Molecular Liquids, p. 140-146, 2017

• DOI for How can we detect hydrogen bond local cooperativity in liquid water: A simulation study

Multi-Scale modelling of water and hydroxide in solids and solutions

Hermansson, Kersti

Part of Contributions, Section of Natural, Mathematical and Biotechnical Sciences, MASA, p. 17-26, 2017

• DOI for Multi-Scale modelling of water and hydroxide in solids and solutions
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Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations

Ahlstrand, Emma; Hermansson, Kersti; Friedman, Ran

Part of Journal of Physical Chemistry A, p. 2643-2654, 2017

• DOI for Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations

Engeneering Polarons at a Metal Oxide Syrface

Yim, C.M.; Watkins, M.B.; Wolf, Matthew J.; Pang, C.L. et al.

Part of Physical Review Letters, 2016

• DOI for Engeneering Polarons at a Metal Oxide Syrface
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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

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"

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

Engineering Polarons at a Metal Oxide Surface

Yim, C. M.; Watkins, M. B; Wolf, Matthew; Hermansson, Kersti et al.

Part of Physical Review Letters, 2016

• DOI for Engineering Polarons at a Metal Oxide Surface
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Surface binding energies of beryllium/tungsten alloys

Gyoeroek, Michael; Kaiser, Alexander; Sukuba, Ivan; Urban, Jan et al.

Part of Journal of Nuclear Materials, p. 76-81, 2016

• DOI for Surface binding energies of beryllium/tungsten alloys

H-bond and electric field correlations for water in highly hydrated crystals

Sen, Anik; Mitev, Pavlin D.; Eriksson, Anders; Hermansson, Kersti

Part of International Journal of Quantum Chemistry, p. 67-80, 2016

• DOI for H-bond and electric field correlations for water in highly hydrated crystals

Treatment of Delocalized Electron Transfer in Periodic and Embedded Cluster DFT Calculations: The Case of Cu on ZnO (10(1)over-bar0)

Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti

Part of Journal of Computational Chemistry, p. 2394-2405, 2015

• DOI for Treatment of Delocalized Electron Transfer in Periodic and Embedded Cluster DFT Calculations: The Case of Cu on ZnO (10(1)over-bar0)

Simulation of IRRAS Spectra for Molecules on Oxide Surfaces: CO on TiO2(110)

Hu, Shuanglin; Wang, Zhuo; Mattsson, Andreas; Österlund, Lars et al.

Part of The Journal of Physical Chemistry C, p. 5403-5411, 2015

• DOI for Simulation of IRRAS Spectra for Molecules on Oxide Surfaces: CO on TiO2(110)

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

Vibrational models for a crystal with 36 water molecules in the unit cell: IR spectra from experiment and calculation

Mitev, Pavlin D.; Eriksson, Anders; Boily, Jean-Francois; Hermansson, Kersti

Part of Physical Chemistry, Chemical Physics - PCCP, p. 10520-10531, 2015

• DOI for Vibrational models for a crystal with 36 water molecules in the unit cell: IR spectra from experiment and calculation

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

Theoretical study on passivation of small CdS clusters

Hermansson, Kersti; Aldongarov, Anuar; Irgibaeva, Irina; Ågren, Hans

Part of Molecular Physics, p. 674-682, 2014

Description of polarons in ceria using Density Functional Theory

Hermansson, Kersti; Castleton, C; Lee, Amy; Kullgren, J

Part of Journal of Physics Conference Series, p. 1-4, 2014

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

Hermansson, Kersti; Hu, Shuanglin

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

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

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

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

Adsorption of formic acid on rutile TiO2 (110) revisited: An infrared reflection-absorption spectroscopy and density functional theory study

Mattsson, Andreas; Hu, Shuanglin; Hermansson, Kersti; Österlund, Lars

Part of Journal of Chemical Physics, 2014

• DOI for Adsorption of formic acid on rutile TiO2 (110) revisited: An infrared reflection-absorption spectroscopy and density functional theory study
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Infrared spectroscopy study of adsorption and photodecomposition of formic acid on reduced and defective rutile TiO₂ (110) surfaces

Mattsson, Andreas; Hu, Shuang-Lin; Hermansson, Kersti; Österlund, Lars

Part of Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, 2014

• DOI for Infrared spectroscopy study of adsorption and photodecomposition of formic acid on reduced and defective rutile TiO₂ (110) surfaces
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Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystal

Mitev, Pavlin D.; Bako, Imre; Eriksson, Anders; Hermansson, Kersti

Part of Physical Chemistry, Chemical Physics - PCCP, p. 9351-9363, 2014

• DOI for Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystal

Oxygen Vacancies versus Fluorine at CeO2(111): A Case of Mistaken Identity?

Kullgren, J.; Wolf, Matthew J.; Castleton, C. W. M.; Mitev, Pavlin et al.

Part of Physical Review Letters, p. 156102, 2014

• DOI for Oxygen Vacancies versus Fluorine at CeO2(111): A Case of Mistaken Identity?

Several different charge transfer and Ce³⁺ localization scenarios for Rh–CeO₂(111)

Lu, Zhansheng; Yang, Zongxian; Hermansson, Kersti; Castleton, Christopher W. M.

Part of Journal of materials chemistry. A, p. 2333-2345, 2014

• DOI for Several different charge transfer and Ce³⁺ localization scenarios for Rh–CeO₂(111)

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

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

Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO₂”

Refson, Keith; Montanari, Barbara; Mitev, Pavlin D.; Hermansson, Kersti et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2013

• DOI for Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO₂”

Interaction Energies Between Metal Ions (Zn²⁺ and Cd²⁺) and Biologically Relevant Ligands

Ahlstrand, Emma; Spångberg, Daniel; Hermansson, Kersti; Friedman, Ran

Part of International Journal of Quantum Chemistry, p. 2554-2562, 2013

• DOI for Interaction Energies Between Metal Ions (Zn²⁺ and Cd²⁺) and Biologically Relevant Ligands

Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2"

Refson, Keith; Montanari, Barbara; Mitev, Pavlin D.; Hermansson, Kersti et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 136101, 2013

• DOI for Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2"

Different structures give similar vibrational spectra: The case of OH- in aqueous solution

Mitev, Pavlin D.; Bopp, Philippe A.; Petreska, Jasmina; Coutinho, Kaline et al.

Part of Journal of Chemical Physics, 2013

• DOI for Different structures give similar vibrational spectra: The case of OH- in aqueous solution

Thermal effects on electronic properties of CO/Pt(111) in water

Duan, Sai; Xu, Xin; Luo, Yi; Hermansson, Kersti et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 13619-13627, 2013

• DOI for Thermal effects on electronic properties of CO/Pt(111) in water

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

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

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

Investigation of Vibrational Modes and Phonon Density of States in ZnO Quantum Dots

Raymand, David; Jacobsson, Jesper; Hermansson, Kersti; Edvinsson, Tomas

Part of The Journal of Physical Chemistry C, p. 6893-6901, 2012

• DOI for Investigation of Vibrational Modes and Phonon Density of States in ZnO Quantum Dots

Optical properties of Mg-doped VO₂: Absorption measurements and hybrid functional calculations

Hu, Shuanglin; Li, Shuyi; Ahuja, Rajeev; Granqvist, Claes-Göran et al.

Part of Applied Physics Letters, p. 201902, 2012

• DOI for Optical properties of Mg-doped VO₂: Absorption measurements and hybrid functional calculations
• Download full text (pdf) of Optical properties of Mg-doped VO₂: Absorption measurements and hybrid functional calculations

A gold cyano complex in nitromethane: MD simulation and X-ray diffraction

Probst, Michael; Injan, Natcha; Megyes, Tuende; Bako, Imre et al.

Part of Chemical Physics Letters, p. 24-29, 2012

• DOI for A gold cyano complex in nitromethane: MD simulation and X-ray diffraction

The adsorption properties of Cu and Ni on the ceria(111) surface

Lu, Zhansheng; Yang, Zongxian; Hermansson, Kersti

Part of Advanced Materials Research, p. 166-171, 2011

• DOI for The adsorption properties of Cu and Ni on the ceria(111) surface

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

Cu-doped ceria: oxygen vacancy formation made easy

Lu, Zhansheng; Yang, Zongxian; He, Bingling; Castleton, Christopher et al.

Part of Chemical Physics Letters, p. 60-66, 2011

• DOI for Cu-doped ceria: oxygen vacancy formation made easy

Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface

Raymand, David; van Duin, Adri; Goddard III, William A.; Hermansson, Kersti et al.

Part of The Journal of Physical Chemistry C, p. 8573-8579, 2011

• DOI for Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface

Structure and Dynamics of Water Dangling OH Bonds in Hydrophobic Hydration Shells: Comparison of Simulation and Experiment

Tomlinson-Phillips, Jill; Davis, Joel; Ben-Amotz, Dor; Spångberg, Daniel et al.

Part of Journal of Physical Chemistry A, p. 6177-6183, 2011

• DOI for Structure and Dynamics of Water Dangling OH Bonds in Hydrophobic Hydration Shells: Comparison of Simulation and Experiment

The vibrating hydroxide ion in water

Kersti, Hermansson; Bopp, Philippe A.; Spångberg, Daniel; Pejov, Ljupco et al.

Part of Chemical Physics Letters, p. 1-15, 2011

• DOI for The vibrating hydroxide ion in water

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

Development and validation of a ReaxFF reactive force field for Cu-cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases

van Duin, Adri; Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; Goddard III, William A. et al.

Part of Journal of Physical Chemistry A, p. 9507-9514, 2010

• DOI for Development and validation of a ReaxFF reactive force field for Cu-cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases

Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)₂ crystal

Mitev, Pavlin; Hermansson, Kersti; Briels, Wim

Part of Journal of Chemical Physics, 2010

• DOI for Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)₂ crystal

The main factors influencing the O vacancy formation on the Ir doped ceria surface: a DFT+U study

Yang, Z. X.; Ma, D. W.; Yu, X. H.; Hermansson, Kersti

Part of European Physical Journal B, p. 373-380, 2010

• DOI for The main factors influencing the O vacancy formation on the Ir doped ceria surface: a DFT+U study

Water adsorption on stepped ZnO surfaces from MD simulation

Raymand, David; van Duin, Adri; Spångberg, Daniel; Goddard III, William A. et al.

Part of Surface Science, p. 741-752, 2010

• DOI for Water adsorption on stepped ZnO surfaces from MD simulation

Physisorbed, Chemisorbed, and Oxidized CO on Highly Active Cu−CeO₂(111)

Yang, Zongxian; He, Bingling; Lu, Zhansheng; Hermansson, Kersti

Part of The Journal of Physical Chemistry C, p. 4486-4494, 2010

• DOI for Physisorbed, Chemisorbed, and Oxidized CO on Highly Active Cu−CeO₂(111)

Soft modes in strained and unstrained rutile TiO₂

Mitev, Pavlin; Hermansson, Kersti; Montanari, Barbara; Refson, Keith

Part of Physical Review B. Condensed Matter and Materials Physics, p. 134303, 2010

• DOI for Soft modes in strained and unstrained rutile TiO₂

Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: Calculated first-shell anharmonic OH vibrations at 300 K

Pejov, Ljupco; Spångberg, Daniel; Hermansson, Kersti

Part of Journal of Chemical Physics, p. 174513, 2010

• DOI for Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: Calculated first-shell anharmonic OH vibrations at 300 K

Assessment methods for embedding schemes -- ceria as an example

Müller, Carsten; Herschend, Björn; Hermansson, Kersti

Part of Surface Science, p. 3329-3338, 2009

• DOI for Assessment methods for embedding schemes -- ceria as an example

Electron correlation contribution to the N₂O/ceria(111) interaction

Müller, Carsten; Hermansson, Kersti; Paulus, Beate

Part of Chemical Physics, p. 91-96, 2009

• DOI for Electron correlation contribution to the N₂O/ceria(111) interaction

Ab initio calculations of CO physisorption on ceria(111)

Müller, Carsten; Paulus, Beate; Hermansson, Kersti

Part of Surface Science, p. 2619-2623, 2009

• DOI for Ab initio calculations of CO physisorption on ceria(111)

Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa

Mitev, Pavlin D.; Gajewski, Grzegorz; Hermansson, Kersti

Part of American Mineralogist, p. 1687-1697, 2009

• DOI for Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa

Oxygen vacancy pairs on CeO2(110): A DFT + U study

Yang, Zongxian; Yu, Xiaohu; Lu, Zhansheng; Li, Shunfang et al.

Part of Physics Letters A, p. 2786-2792, 2009

• DOI for Oxygen vacancy pairs on CeO2(110): A DFT + U study

Anharmonic OH vibrations in Mg(OH)2 (brucite): Two-dimensional calculations and crystal-induced blueshift

Hermansson, Kersti; Probst, Michael M.; Gajewski, Grzegorz; Mitev, Pavlin D

Part of Journal of Chemical Physics, p. 244517, 2009

• DOI for Anharmonic OH vibrations in Mg(OH)2 (brucite): Two-dimensional calculations and crystal-induced blueshift

A reactive force field (ReaxFF) for zinc oxide

Raymand, David; van Duin, Adri C.T.; Baudin, Micael; Hermansson, Kersti

Part of Surface Science, p. 1020-1031, 2008

• DOI for A reactive force field (ReaxFF) for zinc oxide

Structural and electronic properties of NM-doped ceria (NM = Pt, Rh): a first-principles study

Yang, Zongxian; Luo, Gaixia; Lu, Zhansheng; Woo, Tom et al.

Part of Journal of Physics, 2008

• DOI for Structural and electronic properties of NM-doped ceria (NM = Pt, Rh): a first-principles study

The electronic and reduction properties of Ce_0.75Zr_0.25O₂(1 1 0)

Yang, Zongxian; Fu, Zhaoming; Wei, Yanwei; Hermansson, Kersti

Part of Chemical Physics Letters, p. 286-291, 2008

• DOI for The electronic and reduction properties of Ce_0.75Zr_0.25O₂(1 1 0)

Facilitated vacancy formation at Zr-doped ceria(1 1 1) surfaces

Yang, Zongxian; Wei, Yanwei; Fu, Zhaoming; Lu, Zhansheng et al.

Part of Surface Science, p. 1199-1206, 2008

• DOI for Facilitated vacancy formation at Zr-doped ceria(1 1 1) surfaces

2D calculation of anharmonic OH vibrations in a layered hydroxide crystal

Gajewski, Grzegorz; Mitev, Pavlin D.; Hermansson, Kersti

Part of Journal of Chemical Physics, 2008

• DOI for 2D calculation of anharmonic OH vibrations in a layered hydroxide crystal

Origin of the OH Vibrational Blue Shift in the LiOH Crystal

Hermansson, Kersti; Gajewski, Grzegorz; Mitev, Pavlin

Part of Journal of Physical Chemistry A, p. 13487-13494, 2008

• DOI for Origin of the OH Vibrational Blue Shift in the LiOH Crystal

Pressure-induced OH frequency downshift in brucite: frequency-distance and frequency-field correlations

Hermansson, Kersti; Gajewski, G; Mitev, Pavlin

Part of Journal of Physics, Conference Series, 2008

• DOI for Pressure-induced OH frequency downshift in brucite: frequency-distance and frequency-field correlations

Application of the method of increments to the adsorption of CO on the CeO2(110) surface

Müller, Carsten; Herschend, Björn; Hermansson, Kersti; Paulus, Beate

Part of Journal of Chemical Physics, p. 214701, 2008

• DOI for Application of the method of increments to the adsorption of CO on the CeO2(110) surface

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

Oxygen vacancy formation energy in Pd-doped ceria: A DFT+U study

Yang, Zongxian; Luo, Gaixia; Lu, Zhansheng; Hermansson, Kersti

Part of Journal of Chemical Physics, 2007

• DOI for Oxygen vacancy formation energy in Pd-doped ceria: A DFT+U study

Molecular dynamics study of oxygen self-diffusion in reduced CeO2

Gotte, Anders; Spångberg, Daniel; Hermansson, Kersti; Baudin, Michael

Part of Solid State Ionics, p. 1421-1427, 2007

• DOI for Molecular dynamics study of oxygen self-diffusion in reduced CeO2

Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results

Mitev, Pavlin; Hermansson, Kersti

Part of Surface Science, p. 5359-5367, 2007

• DOI for Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results

Oxygen vacancy formation energy at the Pd/CeO2(111) interface

Yang, Zongxian; Lu, Zhansheng; Luo, Gaixia; Hermansson, Kersti

Part of Physics Letters A, p. 132-139, 2007

• DOI for Oxygen vacancy formation energy at the Pd/CeO2(111) interface

Oxygen vacancy formation for transient structures on the CeO2(110) surface at 300 and 750 K

Herschend, Björn; Baudin, Micael; Hermansson, Kersti

Part of Journal of Chemical Physics, p. 234706, 2007

• DOI for Oxygen vacancy formation for transient structures on the CeO2(110) surface at 300 and 750 K

Correlations between magnetic properties and bond formation in Rh–MgO(0 0 1)

Castleton, Christopher; Nokbin, Somkiat; Hermansson, Kersti

Part of Surface Science, p. 1218-1230, 2007

• DOI for Correlations between magnetic properties and bond formation in Rh–MgO(0 0 1)

Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study

Yang, Zongxian; Woo, Tom K.; Hermansson, Kersti

Part of Journal of Chemical Physics, 2006

• DOI for Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study

CO adsorption on CeO2(110) using hybrid-DFT embedded-cluster calculations

Herschend, Björn; Baudin, Micael; Hermansson, Kersti

Part of Chemical Physics, p. 345-353, 2006

• DOI for CO adsorption on CeO2(110) using hybrid-DFT embedded-cluster calculations

Influence of Substrate Dynamics on CO-MgO(001) Bonding: Using Molecular Dynamics Snapshots in Quantum-Chemical Calculations

Herschend, Björn; Baudin, Micael; Hermansson, Kersti

Part of Journal of Physical Chemistry B, p. 5473-5479, 2006

• DOI for Influence of Substrate Dynamics on CO-MgO(001) Bonding: Using Molecular Dynamics Snapshots in Quantum-Chemical Calculations

OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello Molecular Dynamics Simulation

Amira, Sami; Spångberg, Daniel; Hermansson, Kersti

Part of Journal of Chemical Physics, p. 104501, 2006

• DOI for OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello Molecular Dynamics Simulation

Adsorption of NO on unreduced and reduced CeO2 surfaces: A plane-wave DFT study

Yang, Zongxian; Woo, Tom K.; Hermansson, Kersti

Part of Surface Science, p. 4953-4960, 2006

• DOI for Adsorption of NO on unreduced and reduced CeO2 surfaces: A plane-wave DFT study

Structural and electronic properties of the (100) surface and bulk of alkaline-earth metal oxides

Skorodumova, Natalia V.; Hermansson, Kersti; Johansson, Börje

Part of Physical Review B, p. 125414, 2005

• DOI for Structural and electronic properties of the (100) surface and bulk of alkaline-earth metal oxides

An ab initio study of CO adsorption on ceria(1 1 0)

Müller, Carsten; Freysoldt, Christoph; Baudin, Micael; Hermansson, Kersti

Part of Chemical Physics, p. 180-190, 2005

• DOI for An ab initio study of CO adsorption on ceria(1 1 0)

Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide

Onthong, Usa; Megyes, Tünde; Bakó, Imre; Radnai, Tamás et al.

Part of Chemical Physics Letters, p. 217-222, 2005

• DOI for Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide

Using MD Snapshots in ab Initio and DFT Calculations: OH Vibrations in the First Hydration Shell around Li+(aq)

Pejov, Ljupco; Spångberg, Daniel; Hermansson, Kersti

Part of The Journal of Physical Chemistry A, p. 5144-5152, 2005

• DOI for Using MD Snapshots in ab Initio and DFT Calculations: OH Vibrations in the First Hydration Shell around Li+(aq)

MgO(001) surface phonons from ab initio calculations

Shpakov, Vladimir; Gotte, Anders; Baudin, Micael; Woo, Tom et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 1954271-1954276, 2005

• DOI for MgO(001) surface phonons from ab initio calculations

The interaction of cations and liquid water studied by resonant soft-X-ray absorption and emission spectroscopy

Guo, Jinghua; Augustsson, Andreas; Kashtanov, S; Spångberg, Daniel et al.

Part of Journal of Electron Spectroscopy and Related Phenomena, p. 287-290, 2005

• DOI for The interaction of cations and liquid water studied by resonant soft-X-ray absorption and emission spectroscopy

First principles simulations of F centers in cubic SrTiO3

Carrasco, J; Illas, F; Lopez, N; Kotomin, E.A. et al.

Part of Physica Status Solidi (C), p. 153-158, 2005

• DOI for First principles simulations of F centers in cubic SrTiO3

Distorted fivefold coordination of Cu2+(aq) from a Car-Parrinello Molecular Dynamics Simulation

Amira, Sami; Spångberg, Daniel; Hermansson, Kersti

Part of Physical Chemistry, Chemical Physics - PCCP, p. 2874-2880, 2005

• DOI for Distorted fivefold coordination of Cu2+(aq) from a Car-Parrinello Molecular Dynamics Simulation

Car-Parrinello Molecular Dynamics simulation of Fe3+(aq)

Amira, Sami; Spångberg, Daniel; Zelin, Viktor; Probst, Michael et al.

Part of Journal of Physical Chemistry B, p. 14235-14242, 2005

• DOI for Car-Parrinello Molecular Dynamics simulation of Fe3+(aq)

Electronic structure of the CeO2(1 1 0) surface oxygen vacancy

Herschend, Björn; Baudin, Micael; Hermansson, Kersti

Part of Surface Science, p. 173-186, 2005

• DOI for Electronic structure of the CeO2(1 1 0) surface oxygen vacancy

MgO(001) surface phonons from ab initio calculations

Shpakov, Vladimir; Gotte, Anders; Baudin, Micael; Woo, Tom et al.

Part of Physical Review B, p. 195427, 2005

• DOI for MgO(001) surface phonons from ab initio calculations

Strong and weak adsorption of CO on CeO2 surfaces from first principles calculations

Yang, Zongxian; Woo, Tom K; Hermansson, Kersti

Part of Chemical Physics Letters, p. 384-392, 2004

• DOI for Strong and weak adsorption of CO on CeO2 surfaces from first principles calculations

X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO

Onthong, Usa; Megyes, Tünde; Bakó, Imre; Radnai, Tamás et al.

Part of Phys. Chem. Chem. Phys., p. 2136-2144, 2004

• DOI for X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO

Comparison of Methods for Point-charge Representation of Electrostatic Fields

Dungrikaew, Virasak; Limtrakul, Jumras; Hermansson, Kersti; Probst, Michael

Part of Int. Journ. Quant. Chem., p. 17-22, 2004

• DOI for Comparison of Methods for Point-charge Representation of Electrostatic Fields

A combined molecular dynamics + quantum mechanics method for investigation of dynamic effects on local surface structures

Herschend, Björn; Baudin, Micael; Hermansson, Kersti

Part of Journal of Chemical Physics, p. 4939-4948, 2004

• DOI for A combined molecular dynamics + quantum mechanics method for investigation of dynamic effects on local surface structures

Atomic and electronic structure of unreduced and reduced CeO2 surfaces: A first-principles study

Yang, Zongxian; Woo, Tom K.; Baudin, Micael; Hermansson, Kersti

Part of Journal of Chemical Physics, p. 7741-7749, 2004

• DOI for Atomic and electronic structure of unreduced and reduced CeO2 surfaces: A first-principles study

Molecular Dynamics simulations of reduced CeO₂: bulk and surface

Gotte, Anders; Hermansson, Kersti; Baudin, Micael

Part of Surface Science, p. 273-280, 2004

• DOI for Molecular Dynamics simulations of reduced CeO₂: bulk and surface

DFT plane-wave calculations of the Rh/MgO(001) interface

Nokbin, Somkiat; Limtrakul, Jumras; Hermansson, Kersti

Part of Surface Science, p. 977-982, 2004

• DOI for DFT plane-wave calculations of the Rh/MgO(001) interface

The solvation of Li⁺ and Na⁺ in acetonitrile from ab initio-derived many-body ion–solvent potentials

Spångberg, Daniel; Hermansson, Kersti

Part of Chemical Physics, p. 165-176, 2004

• DOI for The solvation of Li⁺ and Na⁺ in acetonitrile from ab initio-derived many-body ion–solvent potentials

Surface properties of CeO2 from first principles

Skorodumova, Natalia V.; Baudin, Micael; Hermansson, Kersti

Part of Physical Review B Condensed Matter, 2004

• DOI for Surface properties of CeO2 from first principles

Molecular Dynamics simulation of Fe2+(aq) and Fe3+(aq)

Amira, Sami; Spångberg, Daniel; Probst, Michael; Hermansson, Kersti

Part of Journal of Physical Chemistry B, p. 496-502, 2004

• DOI for Molecular Dynamics simulation of Fe2+(aq) and Fe3+(aq)

Derivation and evaluation of a flexible SPC model for liquid water

Amira, Sami; Spångberg, Daniel; Hermansson, Kersti

Part of Chemical Physics, p. 372-334, 2004

• DOI for Derivation and evaluation of a flexible SPC model for liquid water

Many-body potentials for aqueous Li+, Na+, Mg2+ and Al3+: Comparison of effective three-body potentials and poliarizable models

Spångberg, Daniel; Hermansson, Kersti

Part of Journal of Chemical Physics, p. 4829-4843, 2004

• DOI for Many-body potentials for aqueous Li+, Na+, Mg2+ and Al3+: Comparison of effective three-body potentials and poliarizable models

Ab initio Study of the Interaction of Dimethylsulfoxide with the Ions Li+ and I-

Onthong, U; Bako, I; Radnai, T; Hermansson, Kersti et al.

Part of International Journal of Mass Spectrometry, p. 263-270, 2003

• DOI for Ab initio Study of the Interaction of Dimethylsulfoxide with the Ions Li+ and I-

Effective three-body potentials for Li+(aq) and Mg2+(aq)

Spångberg, Daniel; Hermansson, Kersti

Part of Journal of Chemical Physics, p. 7263, 2003

• DOI for Effective three-body potentials for Li+(aq) and Mg2+(aq)

Rate and mechanisms for water exchange around Li+(aq) from MD simulations

Spångberg, Daniel; Rey, R; Hynes, J. T; Hermansson, Kersti

Part of Physical Chemistry B, p. 4470-4477, 2003

Characterization of the metal-ceramic bonding in the Ag/MgO(001) interface from ab initio calculations

Herschend, Björn; Hermansson, Kersti; Alfredsson, Maria; Zhukovskii, Y. F et al.

Part of J. Phys. Chem., p. 11893-11899, 2003

On the nature of blue-shifting hydrogen bonds. Ab initio and density functional studies of several fluroform complexes

Pejov, L; Hermansson, Kersti

Part of J. Phys. Chem., p. 313-324, 2003

Blue-shifting hydrogen bonds.

Hermansson, Kersti

Part of J. Phys. Chem., p. 4695, 2002

MD and QM calculations of the OH stretching band in an aqueous A1C13 solution.

Pejov, L.; Hermansson, Kersti

Part of J. Molecular Liquids, p. 367, 2002

OH frequency calculations for the hydroxylated MgO(001) surface

Alfredsson, M; Hermansson, Kersti

Part of Molecular Simulation, p. 663, 2002

Periodic ab initio calculations of the spontaneous polarisation in ferroelectric NaNO2(s).

Alfredsson, M; Hermansson, Kersti; Dovesi, R

Part of Phys. Chem. Chem.Phys., p. 4204, 2002

Ionisation energy studies for ozone and OCIO monomers and dimmers of O3 and OCIO.

Probst, M; Hermansson, Kersti; Urban, J; Mach, P et al.

Part of J. Chem. Phys, p. 984, 2002

The adhesion properties of the Ag/alfa -A12O3(0001) interface: an ab initio study.

Zhukovskii, Yu.F; Kotomin, E.A; Herschend, Björn; Hermansson, Kersti et al.

Part of Surface Science, p. 343, 2002

MD simulations of an A12O3(ppp1,010)/CeO2(011,011) interface system.

Baudin, Micael; Wojcik, M.; Hermansson, Kersti

Part of Thin Solid Films, p. 159, 2001

Hydration of some large and highly charged metal ions.

Sandström, M; Persson, I; Jalilehvand, F; Lindqvist-Reis, P. et al.

Part of J. Synchrotron Rad., p. 657, 2001

MD simulations of a doped ceria surface - very large surface ion motion

Baudin, Micael; Wojcik, M; Hermansson, Kersti; Palmqvist, AEC et al.

Part of CHEMICAL PHYSICS LETTERS, p. 517-523, 2001

A first-principles study of the Ag7A12O3(0001) interface.

Zhukovskii, Yu.F.; Kotomin, E.A.; Herschend, Björn; Hermansson, Kersti et al.

Part of Int. J. Mol. Sci., p. 271, 2001

Metal oxide surface dynamics from MD simulations: The alfa-alumina (0001) surface.

Baudin, Micael; Hermansson, Kersti

Part of Surf. Sci., p. 107, 2001

The hydration of the calcium ion. An EXAFS, large-angle X-ray scattering and molecular dynamics study.

Jalilehvand, F.; Spångberg, Daniel; Lindqvist-Reis, P.; Hermansson, Kersti et al.

Part of J. Amer. Chem. Soc., p. 431, 2001

Structure and predicted NEXAFS spectra for the surface of liquid formamide.

Wojcik, M; Hermansson, Kersti; Siegbahn, H.O.G

Part of J. Chem. Phys, p. 3374, 2000

The dianions of o-, m-, p-carboranes from Ab initio calculations.

Wojcik, M; Sjöberg, S; Hermansson, Kersti

Part of Spec., Publ. - R.Soc. Chem., 2000

Dynamics, structure and energetics of the (001), (011) and (111) surfaces of ceria.

Baudin, M; Wojcik, M; Hermansson, Kersti

Part of Surf. Sci., p. 51, 2000

A molecular dynamics simulation of an aqueous aluminium (III) chloride solution with three-body interactions.

Bakker, A; Hermansson, Kersti; Lindgren, Jan; Probst, M et al.

Part of Int. J. Quantum Chem., p. 892, 2000

Model EXAFS spectra from MD data for hydrated Ca 2+ and A13+ ions

Spångberg, Daniel; Lindqvist-Reis, P; Jalilehvand, F; Persson, I et al.

Part of J. Phys. Chem., p. 1046, 2000

Crystal-orbital calculation of [beta]-hydroquinone clathrates with Ne and HF guests.

Hermansson, Kersti

Part of J. Chem. Phys, p. 835, 2000

o-, m-, and p-carboranes and their anions: Ab initio calculations of structures, electron affinities, and acidities

Hermansson, Kersti; Wojcik, Mark; Sjoberg, Stefan

Part of Inorganic Chemistry, p. 6039-6048, 1999

• DOI for o-, m-, and p-carboranes and their anions: Ab initio calculations of structures, electron affinities, and acidities

Interaction of aluminum(III) with water. An ab initio study

Bakker, Albert; Hermansson, Kersti; Lindgren, Jan; Probst, Michael M et al.

Part of International Journal of Quantum Chemistry, p. 659-669, 1999

• DOI for Interaction of aluminum(III) with water. An ab initio study

Structure and electronic properties of Ca-doped CeO2 and implications on catalytic activity: An experimental and theoretical study

de Carolis, Stefano; Pascual, Jose Luis; Pettersson, Lars G.M.; Baudin, Micael et al.

Part of J PHYS CHEM B, p. 7627-7636, 1999

• DOI for Structure and electronic properties of Ca-doped CeO2 and implications on catalytic activity: An experimental and theoretical study

Metal oxides: O2- chemistry and dynamical effects on oxide reactivity

Triguero, Luciano; de Carolis, Stefano; Baudin, Micael; Wojcik, Mark et al.

Part of FARADAY DISCUSS, p. 351-362, 1999

• DOI for Metal oxides: O2- chemistry and dynamical effects on oxide reactivity

Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice

Alfredsson, M; Hermansson, Kersti

Part of CHEMICAL PHYSICS, p. 161-175, 1999

Representation of intermolecular potential functions by neural networks

Gassner, Helmut; Probst, Michael; Lauenstein, Albert; Hermansson, Kersti

Part of Journal of Physical Chemistry A, p. 4596-4605, 1998

• DOI for Representation of intermolecular potential functions by neural networks

Ab initio simulations of silver film adhesion on alpha-Al2O3 (0001) and MgO (100) surfaces

Zhukovskii, Y F; Alfredsson, M; Hermansson, Kersti; Heifets, E et al.

Part of Nuclear Instruments and Methods in Physics Research Section B, p. 73-78, 1998

• DOI for Ab initio simulations of silver film adhesion on alpha-Al2O3 (0001) and MgO (100) surfaces

Quantum chemical study of the molecular dynamics of hydrated Li+ and Be2+ cations

Bischof, Gerhard; Silbernagl, Alexander; Hermansson, Kersti; Probst, Michael

Part of International Journal of Quantum Chemistry, p. 803-816, 1997

A molecular dynamics study of MgO(111) slabs

Baudin, Micael; Wojcik, Mark; Hermansson, Kersti

Part of Surface Science, p. 374-384, 1997

• DOI for A molecular dynamics study of MgO(111) slabs

A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal

Alfredsson, Maria; Ojamae, Lars; Hermansson, Kersti

Part of International Journal of Quantum Chemistry, p. 767-777, 1996

• DOI for A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal

A simulated X-ray diffraction study of liquid water: Beyond the spherical-atom approximation

Hermansson, Kersti

Part of Chemical Physics Letters, p. 229-235, 1996

• DOI for A simulated X-ray diffraction study of liquid water: Beyond the spherical-atom approximation

Polymer electrolytes based on triblock-copoly(oxyethylene/oxypropylene/oxyethylene) systems

Bakker, Albert; Lindgren, Jan; Hermansson, Kersti

Part of Polymer, p. 1871-1878, 1996

• DOI for Polymer electrolytes based on triblock-copoly(oxyethylene/oxypropylene/oxyethylene) systems

NONADDITIVITY OF OH FREQUENCY-SHIFTS IN ION WATER-SYSTEMS

HERMANSSON, KERSTI; LINDGREN, JAN; PROBST, MICHAEL M

Part of Chemical Physics Letters, p. 371-375, 1995

• DOI for NONADDITIVITY OF OH FREQUENCY-SHIFTS IN ION WATER-SYSTEMS

ON THE ROLE OF ELECTRIC-FIELDS FOR PROTON-TRANSFER IN WATER

HERMANSSON, KERSTI; OJAMAE, LARS

Part of Solid State Ionics, p. 34-42, 1995

• DOI for ON THE ROLE OF ELECTRIC-FIELDS FOR PROTON-TRANSFER IN WATER

O-H BONDS IN ELECTRIC-FIELDS - ELECTRON-DENSITIES AND VIBRATIONAL FREQUENCY-SHIFTS

HERMANSSON, KERSTI

Part of Chemical Physics Letters, p. 376-382, 1995

• DOI for O-H BONDS IN ELECTRIC-FIELDS - ELECTRON-DENSITIES AND VIBRATIONAL FREQUENCY-SHIFTS

CONTACT ION-PAIR FORMATION AND ETHER OXYGEN COORDINATION IN THE POLYMER ELECTROLYTES M[N(CF3SO2)(2)](2)PEO(N) FOR M=MG, CA, SR AND BA

BAKKER, ALBERT; GEJJI, SHRIDHAR; LINDGREN, JAN; HERMANSSON, KERSTI et al.

Part of Polymer, p. 4371-4378, 1995

• DOI for CONTACT ION-PAIR FORMATION AND ETHER OXYGEN COORDINATION IN THE POLYMER ELECTROLYTES M[N(CF3SO2)(2)](2)PEO(N) FOR M=MG, CA, SR AND BA

STRUCTURAL, VIBRATIONAL AND ELECTRONIC-PROPERTIES OF A CRYSTALLINE HYDRATE FROM AB-INITIO PERIODIC HARTREE-FOCK CALCULATIONS

OJAMAE, LARS; HERMANSSON, KERSTI; PISANI, CESARE; CAUSA, MAURO et al.

Part of Acta Crystallographica Section B, p. 268-279, 1994

• DOI for STRUCTURAL, VIBRATIONAL AND ELECTRONIC-PROPERTIES OF A CRYSTALLINE HYDRATE FROM AB-INITIO PERIODIC HARTREE-FOCK CALCULATIONS

MECHANICAL AND MOLECULAR-PROPERTIES OF ICE-VIII FROM CRYSTAL-ORBITAL AB-INITIO CALCULATIONS

OJAMAE, LARS; HERMANSSON, KERSTI; DOVESI, ROBERTO; ROETTI, CARLA et al.

Part of Journal of Chemical Physics, p. 2128-2138, 1994

STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE MOLECULAR TRICHLOROMETHANESULFONIC ACID AND ITS ANION FROM AB-INITIO CALCULATIONS

GEJJI, SHRIDHAR P; HERMANSSON, KERSTI; LINDGREN, JAN

Part of J PHYS CHEM-US, p. 8687-8692, 1994

• DOI for STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE MOLECULAR TRICHLOROMETHANESULFONIC ACID AND ITS ANION FROM AB-INITIO CALCULATIONS

AB-INITIO STUDY OF COOPERATIVITY IN WATER CHAINS - BINDING-ENERGIES AND ANHARMONIC FREQUENCIES

OJAMAE, LARS; HERMANSSON, KERSTI

Part of J PHYS CHEM-US, p. 4271-4282, 1994

• DOI for AB-INITIO STUDY OF COOPERATIVITY IN WATER CHAINS - BINDING-ENERGIES AND ANHARMONIC FREQUENCIES

AN AB-INITIO STUDY OF THE OH STRETCHING FREQUENCIES IN ICE-II, ICE-VIII, AND ICE-IX

KNUTS, SÖREN; OJAMAE, LARS; HERMANSSON, KERSTI

Part of Journal of Chemical Physics, p. 2917-2928, 1993

• DOI for AN AB-INITIO STUDY OF THE OH STRETCHING FREQUENCIES IN ICE-II, ICE-VIII, AND ICE-IX

REDSHIFTS AND BLUESHIFTS OF OH VIBRATIONS

HERMANSSON, KERSTI

Part of International Journal of Quantum Chemistry, p. 747-758, 1993

• DOI for REDSHIFTS AND BLUESHIFTS OF OH VIBRATIONS

ELECTRIC-FIELD EFFECTS ON THE OH VIBRATIONAL FREQUENCY AND INFRARED-ABSORPTION INTENSITY FOR WATER

HERMANSSON, KERSTI

Part of Journal of Chemical Physics, p. 861-868, 1993

• DOI for ELECTRIC-FIELD EFFECTS ON THE OH VIBRATIONAL FREQUENCY AND INFRARED-ABSORPTION INTENSITY FOR WATER

THEORETICAL SIMULATION OF OH AND OD STRETCHING BANDS OF ISOTOPICALLY DILUTED HDO MOLECULES IN AQUEOUS-SOLUTION

WOJCIK, MAREK J; HERMANSSON, KERSTI; LINDGREN, JAN; OJAMAE, LARS

Part of Chemical Physics, p. 189-201, 1993

• DOI for THEORETICAL SIMULATION OF OH AND OD STRETCHING BANDS OF ISOTOPICALLY DILUTED HDO MOLECULES IN AQUEOUS-SOLUTION

COORDINATION EFFECTS ON THE STRETCHING VIBRATION OF THE OH- ION

HERMANSSON, KERSTI

Part of Chemical Physics, p. 177-184, 1993

• DOI for COORDINATION EFFECTS ON THE STRETCHING VIBRATION OF THE OH- ION

AB-INITIO VIBRATIONAL FREQUENCIES OF THE TRIFLIC ACID MOLECULE

GEJJI, SHRIDHAR P; HERMANSSON, KERSTI; LINDGREN, JAN

Part of J PHYS CHEM-US, p. 6986-6989, 1993

• DOI for AB-INITIO VIBRATIONAL FREQUENCIES OF THE TRIFLIC ACID MOLECULE

GEOMETRY AND VIBRATIONAL FREQUENCIES OF THE LITHIUM TRIFLATE ION-PAIR - AN AB-INITIO STUDY

GEJJI, SHRIDHAR P; HERMANSSON, KERSTI; TEGENFELDT, JÖRGEN; LINDGREN, JAN

Part of J PHYS CHEM-US, p. 11402-11407, 1993

• DOI for GEOMETRY AND VIBRATIONAL FREQUENCIES OF THE LITHIUM TRIFLATE ION-PAIR - AN AB-INITIO STUDY

ABINITIO VIBRATIONAL FREQUENCIES OF THE TRIFLATE ION, (CF3SO3)-

GEJJI, SHRIDHAR P; HERMANSSON, KERSTI; LINDGREN, JAN

Part of J PHYS CHEM-US, p. 3712-3715, 1993

• DOI for ABINITIO VIBRATIONAL FREQUENCIES OF THE TRIFLATE ION, (CF3SO3)-

THEORETICAL SIMULATION AND EXPERIMENTAL-DETERMINATION OF OH AND OD STRETCHING BANDS OF ISOTOPICALLY DILUTED HDO MOLECULES IN AQUEOUS-ELECTROLYTE SOLUTIONS

LINDGREN, JAN; HERMANSSON, KERSTI; WOJCIK, MAREK J

Part of J PHYS CHEM-US, p. 5254-5259, 1993

• DOI for THEORETICAL SIMULATION AND EXPERIMENTAL-DETERMINATION OF OH AND OD STRETCHING BANDS OF ISOTOPICALLY DILUTED HDO MOLECULES IN AQUEOUS-ELECTROLYTE SOLUTIONS

FROM CLUSTER TO CRYSTAL - ABINITIO CALCULATIONS OF THE OH- FREQUENCY IN LITHIUM HYDROXIDE MONOHYDRATE

HERMANSSON, KERSTI

Part of Chemical Physics, p. 67-73, 1992

• DOI for FROM CLUSTER TO CRYSTAL - ABINITIO CALCULATIONS OF THE OH- FREQUENCY IN LITHIUM HYDROXIDE MONOHYDRATE

THE OH STRETCHING FREQUENCY IN LIQUID WATER SIMULATIONS - THE CLASSICAL ERROR

OJAMAE, LARS; HERMANSSON, KERSTI; PROBST, MICHAEL

Part of Chemical Physics Letters, p. 500-506, 1992

• DOI for THE OH STRETCHING FREQUENCY IN LIQUID WATER SIMULATIONS - THE CLASSICAL ERROR

SIMULATION OF BAND WIDTHS IN LIQUID WATER SPECTRA - THE BREAKDOWN OF THE FROZEN-FIELD APPROXIMATION

OJAMAE, LARS; TEGENFELDT, JÖRGEN; LINDGREN, JAN; HERMANSSON, KERSTI

Part of Chemical Physics Letters, p. 97-103, 1992

• DOI for SIMULATION OF BAND WIDTHS IN LIQUID WATER SPECTRA - THE BREAKDOWN OF THE FROZEN-FIELD APPROXIMATION

THE OH STRETCHING FREQUENCY IN LICLO4-BULLET-3H2O(S) FROM ABINITIO AND MODEL POTENTIAL CALCULATIONS

OJAMAE, LARS; HERMANSSON, KERSTI

Part of Chemical Physics, p. 87-98, 1992

• DOI for THE OH STRETCHING FREQUENCY IN LICLO4-BULLET-3H2O(S) FROM ABINITIO AND MODEL POTENTIAL CALCULATIONS

WATER-MOLECULES IN DIFFERENT CRYSTAL SURROUNDINGS - VIBRATIONAL O-H FREQUENCIES FROM ABINITIO CALCULATIONS

OJAMAE, LARS; HERMANSSON, KERSTI

Part of Journal of Chemical Physics, p. 9035-9045, 1992

ON FREQUENCY-SHIFTS IN OH STRETCHING VIBRATIONS OF HYDRATED CATIONS

Probst, Michael M.; Hermansson, Kersti

Part of Journal of Chemical Physics, p. 8995-9004, 1992

• DOI for ON FREQUENCY-SHIFTS IN OH STRETCHING VIBRATIONS OF HYDRATED CATIONS

REORIENTATION OF WATER-MOLECULES IN SOLID HYDRATES - CORRELATION WITH SPECTROSCOPIC AND STRUCTURAL DATA

Larsson, Karin; Tegenfeldt, Jörgen; Hermansson, Kersti

Part of Journal of the Chemical Society, Faraday Transactions, p. 1193-1200, 1991

• DOI for REORIENTATION OF WATER-MOLECULES IN SOLID HYDRATES - CORRELATION WITH SPECTROSCOPIC AND STRUCTURAL DATA

ABINITIO CALCULATIONS OF THE FUNDAMENTAL OH FREQUENCY OF BOUND OH- IONS

HERMANSSON, KERSTI

Part of Journal of Chemical Physics, p. 3578-3588, 1991

• DOI for ABINITIO CALCULATIONS OF THE FUNDAMENTAL OH FREQUENCY OF BOUND OH- IONS

THE OH VIBRATIONAL-SPECTRUM OF LIQUID WATER FROM COMBINED ABINITIO AND MONTE-CARLO CALCULATIONS

HERMANSSON, KERSTI; KNUTS, SÖREN; LINDGREN, JAN

Part of Journal of Chemical Physics, p. 7486-7496, 1991

• DOI for THE OH VIBRATIONAL-SPECTRUM OF LIQUID WATER FROM COMBINED ABINITIO AND MONTE-CARLO CALCULATIONS

A deformation electron density study of potassium hydrogen diformate

Hermansson, Kersti; Tellgren, Roland

Part of Acta Crystallographica Section B, p. 252-257, 1989

THE WATER FLIP BARRIER IN THE LI+HCOO-.H2O CRYSTAL FROM ABINITIO AND MOLECULAR MECHANICS CALCULATIONS

HERMANSSON, KERSTI

Part of Journal of Chemical Physics, p. 368-375, 1989

• DOI for THE WATER FLIP BARRIER IN THE LI+HCOO-.H2O CRYSTAL FROM ABINITIO AND MOLECULAR MECHANICS CALCULATIONS

THE STRUCTURE OF LITHIUM FORMATE

KANSIKAS, JARNO; HERMANSSON, KERSTI

Part of Acta Crystallographica Section C, p. 187-191, 1989

• DOI for THE STRUCTURE OF LITHIUM FORMATE

COMPUTER-SIMULATION AND ABINITIO CALCULATIONS OF SOME PROPERTIES OF LITHIUM FORMATE MONOHYDRATE

HERMANSSON, KERSTI

Part of Zeitschrift fur Kristallographie, p. 130-132, 1988

MANY-BODY EFFECTS IN TETRAHEDRAL WATER CLUSTERS

HERMANSSON, KERSTI

Part of Journal of Chemical Physics, p. 2149-2159, 1988

• DOI for MANY-BODY EFFECTS IN TETRAHEDRAL WATER CLUSTERS

AN ABINITIO STUDY OF ANHARMONIC POTENTIAL-ENERGY SURFACES FOR BOUND WATER-MOLECULES

Hermansson, Kersti; Lindgren, Jan

Part of Chemical Physics Letters, p. 459-464, 1988

• DOI for AN ABINITIO STUDY OF ANHARMONIC POTENTIAL-ENERGY SURFACES FOR BOUND WATER-MOLECULES

COMPUTER MODELING OF LITHIUM FORMATE MONOHYDRATE

Wojcik, Mark C.; Hermansson, Kersti

Part of ACTA CHEM SCAND A, p. 562-572, 1987

• DOI for COMPUTER MODELING OF LITHIUM FORMATE MONOHYDRATE

INTERMOLECULAR INTERACTIONS IN CRYSTALLINE HYDRATES - WHAT CAN A CRYSTALLOGRAPHER LEARN FROM THEORETICAL CALCULATIONS

Hermansson, Kersti

Part of ACTA CHEM SCAND A, p. 513-526, 1987

• DOI for INTERMOLECULAR INTERACTIONS IN CRYSTALLINE HYDRATES - WHAT CAN A CRYSTALLOGRAPHER LEARN FROM THEORETICAL CALCULATIONS

THEORETICAL-STUDIES OF IR INTENSITIES IN ZN2+OH2 AND MG2+OH2

Hermansson, Kersti; Lindgren, Jan; Ågren, Hans

Part of Molecular Physics, p. 857-863, 1986

• DOI for THEORETICAL-STUDIES OF IR INTENSITIES IN ZN2+OH2 AND MG2+OH2

ELECTRON REARRANGEMENT FOR THE WATER MOLECULE IN DIFFERENT ENVIRONMENTS

Hermansson, Kersti

Part of Acta Crystallographica Section B, p. 161-169, 1985

• DOI for ELECTRON REARRANGEMENT FOR THE WATER MOLECULE IN DIFFERENT ENVIRONMENTS

Deformation electron density of lithium nitrate trihydrate, LiNO 3.3H 2O, at 120 and 295K

Hermansson, Kersti; Thomas, John O.; Olovsson, Ivar

Part of Acta Crystallographica Section C, p. 341-342, 1984

CATION INFLUENCE ON THE STRUCTURE AND ELECTRON-DENSITY OF WATER IN SOME MEN+.H2O COMPLEXES

Hermansson, Kersti; Olovsson, Ivar; Lunell, Sten

Part of THEOR CHIM ACTA, p. 265-276, 1984

• DOI for CATION INFLUENCE ON THE STRUCTURE AND ELECTRON-DENSITY OF WATER IN SOME MEN+.H2O COMPLEXES

INFLUENCE OF RIGID-BODY MOTION ON THE DEFORMATION ELECTRON-DENSITY OF H2O

Hermansson, Kersti

Part of Chemical Physics Letters, p. 295-300, 1983

• DOI for INFLUENCE OF RIGID-BODY MOTION ON THE DEFORMATION ELECTRON-DENSITY OF H2O

Neutron diffraction studies of potassium hydrogen diformate, KH(HCOO) 2, at 120 and 295K

Hermansson, Kersti; Tellgren, Roland; Lehmann, Mogens S.

Part of Acta Crystallographica Section C, p. 1507-1510, 1983

The structure and electron deformation density of LiNO 2.H 2O at 295K

Hermansson, Kersti; Thomas, John O.

Part of Acta Crystallographica Section C, p. 930-936, 1983

Analysis of the thermal parameters of the water molecule in crystalline hydrates studied by neutron diffraction

Eriksson, Anders; Hermansson, Kersti

Part of Acta Crystallographica Section B, p. 703-711, 1983

A neutron diffraction determination of the structure of deuterated aluminium nitrate nonahydrate, Al(NO 3) 3.9D 2O

Hermansson, Kersti

Part of Acta Crystallographica Section C, p. 925-930, 1983

The experimental electron density in lithium hydroxide monohydrate

Hermansson, Kersti; Thomas, J. O.

Part of Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), p. 2555-2563, 1982

The use of spectroscopic data in the least-squares refinement of diffraction-obtained structure parameters. An example: K 2C 2O 4.H 2O

Eriksson, Anders; Hermansson, Kersti; Lindgren, Jan; Thomas, John O.

Part of Acta Crystallogr. A, Cryst. Phys. Diffr. Theor. Gen. Crystallogr. (Denmark), p. 138-142, 1982

The theoretical electron density in lithium hydroxide monohydrate

Hermansson, Kersti; Lunell, S.

Part of Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), p. 2563-2569, 1982

ELECTRON-DENSITY OF H2O IN A CRYSTALLINE ENVIRONMENT

Hermansson, Kersti; Lunell, Sten

Part of Chemical Physics Letters, p. 64-68, 1981

• DOI for ELECTRON-DENSITY OF H2O IN A CRYSTALLINE ENVIRONMENT

Hydrogen bond studies. CXXXVIII. Neutron diffraction studies of LiNO 3.3H 2O at 120 and 295K

Hermansson, K.; Thomas, J. O.; Olovsson, I.

Part of Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), p. 1032-1040, 1980

Hydrogen bond studies. CXX. An X-ray determination of the crystal structure of LiNO 3.3H 2O

Hermansson, Kersti; Thomas, J. O.; Olovsson, I.

Part of Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), p. 2857-2861, 1977

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
• Download full text (pdf) of Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries

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+
• Download full text (pdf) of A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+

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
• Download full text (pdf) of Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning

From Molecule to Cluster to Bulk - Water OH Vibrations in Different Surroundings

Hermansson, Kersti; Ojamäe, Lars

Part of International Journal of Quantum Chemistry, p. 1251-1270, 1992

Chemistry of Complex Materials

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

2019

Chemistry of Complex Materials

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

2017

Fluorine clusters at CeO2(111) - A DFT+U and Monte Carlostudy

Wolf, Matthew J.; Hermansson, Kersti; Mitev, Pavlin D.; Briels, Wim et al.

2017

Defect cluster at the CeO₂(111) surface: A combined DFT and Monte-Carlo study

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

2017

DFT studies of CO₂ hydrogenation on Ru/TiO₂(101)

Dennis Larsson, Ernst; Kullgren, Jolla; Hermansson, Kersti

2017

Multiscale modelling of CeO2 nano-interfaces

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

2017

Computational Green Chemistry

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

2017

Can water affect the shape of CeO₂ nanopartiles?

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

European Materials Modelling Council

Adamovic, Nadja; Asinari, Pietro; Goldbeck, Gerhard; Hashibon, Adham et al.

Part of Proceedings Of The 4Th World Congress On Integrated Computational Materials Engineering (Icme 2017), p. 79-92, 2017

• DOI for European Materials Modelling Council

DFT-based multi-scale modelling of materials and nanoparticles

Hermansson, Kersti

2017

Multiscale modelling of reactive metal oxide interfaces

Hermansson, Kersti

2017

Multiscale modelling of metal oxide interfaces and nanoparticles

Hermansson, Kersti

2017

Hydrogen bonds – on the move

Hermansson, Kersti

2017

OH

Kebede, Getachew; Mitev, Pavlin D.; Hermansson, Kersti

2017

CO₂ in water from experiment and calculations

Mitev, Pavlin D.; Briels, Wim; Hermansson, Kersti

2017

Adsorption and photodecomposition of formic acid on rutile TiO2 (110) surfaces

Mattsson, Andreas; Hu, Shuanglin; Hermansson, Kersti; Österlund, Lars

2013

• Download full text (pdf) of Adsorption and photodecomposition of formic acid on rutile TiO2 (110) surfaces

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

Water adsorption beyond monolayer coverage on ZnO surfaces and nanoclusters

Raymand, David; Edvinsson, Tomas; Spångberg, Daniel; van Duin, Adri et al.

Part of SOLAR HYDROGEN AND NANOTECHNOLOGY III, 2008

• DOI for Water adsorption beyond monolayer coverage on ZnO surfaces and nanoclusters

INOR 806-OH frequency upshift and downshift in Mg(OH)2 (brucite)

Hermansson, Kersti

2008

INOR 732-Tuning oxygen vacancy formation in ceria

Hermansson, Kersti; Yang, Zongxian

2008

PHYS 74-OH vibrational frequencies of hydration water in ionic aqueous solutions: A QM plus MD plus QM plus QM approach

Hermansson, Kersti; Pejov, Ljupco; Spångberg, Daniel

2008

COMP 376-Chemical approaches for making "inactive-conformation" kinase inhibitors

Hermansson, Kersti; Gajewski, Grzegorz; Mitev, Pavlin

2008

Charge transfer and adhesion in Rh/MgO(001)

Castleton, Christopher; Nokbin, Somkiat; Hermansson, Kersti

Part of Proceedings of the 17th international vacuum congress/13th international conference on surface science/international conference on nanoscience and technology, 2008

• DOI for Charge transfer and adhesion in Rh/MgO(001)

Periodic study of the interactions of rhodium (110) and (111) surfaces of ceria

Nokbin, Somkiat; Hermansson, Kersti; Limtrakul, Jumras

Part of Abstracts of papers of the American Chemical Society 231: 247-INOR MAR 26, 2006

Molecules in crystals - What makes them different?

Hermansson, Kersti

Part of IMPLICATIONS OF MOLECULAR AND MATERIALS STRUCTURE FOR NEW TECHNOLOGIES, p. 101-117, 1999

CRYSTAL ABINITIO INVESTIGATIONS OF ICE-II, ICE-VIII AND ICE-IX

OJAMAE, LARS; HERMANSSON, KERSTI

Part of HYDROGEN BOND NETWORKS, p. 411-418, 1994

Oxygen Vacancy Clustering at the Ceria(111) surface

Kullgren, Jolla; Castleton, Christopher; Mitev, Pavlin; Briels, Wim et al.

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

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

Stabilization of enol lignin models through surface alloying

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

Standing or lying down? Simulated IRRAS spectra yield strong intensity for flat adsorption geometries of O₂ species on CeO₂

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

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