Publikationer

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.

Ingår i npj Computational Materials, 2023.

DOI för Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Chemical Physics, 2023.

DOI för 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

Ingår i The Journal of Physical Chemistry C, s. 13740-13750, 2023.

DOI för Water in Crystals: A Database for ML and a Knowledge Base for Vibrational Prediction Ladda ner fulltext (pdf) av Water in Crystals: A Database for ML and a Knowledge Base for Vibrational Prediction

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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.

Ingår i Journal of Chemical Physics, 2023.

DOI för Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling Ladda ner fulltext (pdf) av Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling

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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.

Ingår i Advanced Energy Materials, 2022.

DOI för A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+ Ladda ner fulltext (pdf) av 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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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.

Ingår i Chinese Chemical Letters, 2022.

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

Ingår i Advanced Energy Materials, 2022.

DOI för Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries Ladda ner fulltext (pdf) av Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries

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

Röckert, Andreas; Kullgren, Jolla; Hermansson, Kersti

Ingår i Journal of Chemical Theory and Computation, s. 7683-7694, 2022.

DOI för Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces Ladda ner fulltext (pdf) av Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces

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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.

Ingår i Batteries & Supercaps, s. 1803-1812, 2021.

DOI för Data Management Plans: the Importance of Data Management in the BIG-MAP Project Ladda ner fulltext (pdf) av Data Management Plans: the Importance of Data Management in the BIG-MAP Project

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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.

Ingår i Batteries & Supercaps, s. 585-595, 2021.

DOI för Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning Ladda ner fulltext (pdf) av Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning

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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.

Ingår i Sensors and actuators. B, Chemical, 2021.

DOI för Multiparametric analysis by paper-assisted potentiometric sensors for diagnostic and monitoring of reinforced concrete structures
Oxygen chemistry of halogen-doped CeO2(111)

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 19375-19385, 2021.

DOI för Oxygen chemistry of halogen-doped CeO2(111) Ladda ner fulltext (pdf) av 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.

Ingår i International journal of hydrogen energy, s. 8477-8485, 2021.

DOI för Regulation of CO oxidation with Pd additives on Nb2CO2 MXene
Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO₂

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

Ingår i Journal of Physical Chemistry B, s. 13886-13895, 2021.

DOI för Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO₂ Ladda ner fulltext (pdf) av Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO₂

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

Agosta, Lorenzo; Dzugutov, Mikhail; Hermansson, Kersti

Ingår i Journal of Chemical Physics, 2021.

DOI för Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion Ladda ner fulltext (pdf) av Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion

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

Zollo, Giuseppe; Hermansson, Kersti; Agosta, Lorenzo

Ingår i Applied Surface Science, 2021.

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

Ingår i Analytical Chemistry, s. 14369-14374, 2021.

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

Ingår i ChemElectroChem, s. 2274-2282, 2020.

DOI för A Paper-Based Potentiometric Sensor for Solid Samples: Corrosion Evaluation of Reinforcements Embedded in Concrete Structures as a Case Study
Battery 2030+ Roadmap

Edström, Kristina

2020.

DOI för Battery 2030+ Roadmap Ladda ner fulltext (pdf) av Battery 2030+ Roadmap

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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

Ingår i ChemSusChem, s. 6574-6581, 2020.

DOI för Lignin Intermediates on Palladium: Insights into Keto-Enol Tautomerization from Theoretical Modelling Ladda ner fulltext (pdf) av Lignin Intermediates on Palladium: Insights into Keto-Enol Tautomerization from Theoretical Modelling

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Simulated temperature programmed desorption experiments for calcined nanoceria powders

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

Ingår i Journal of Catalysis, s. 252-259, 2020.

DOI för Simulated temperature programmed desorption experiments for calcined nanoceria powders
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 10426-10430, 2020.

DOI för Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions Ladda ner fulltext (pdf) av Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions

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The water/ceria(111) interface: Computational overview and new structures

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

Ingår i Journal of Chemical Physics, 2020.

DOI för The water/ceria(111) interface: Computational overview and new structures Ladda ner fulltext (pdf) av The water/ceria(111) interface: Computational overview and new structures

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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.

Ingår i Nanoscale, s. 12497-12507, 2020.

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

Ingår i Journal of Chemical Physics, 2019.

DOI för Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping
Chemistry of Complex Materials

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

2019.
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.

Ingår i Journal of Molecular Liquids, 2019.

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

Ingår i Journal of Chemical Theory and Computation, s. 584-594, 2019.

DOI för Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates
From Ceria Clusters to Nanoparticles: Superoxides and Supercharging

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

Ingår i The Journal of Physical Chemistry C, s. 1742-1750, 2019.

DOI för From Ceria Clusters to Nanoparticles: Superoxides and Supercharging
Identification of High-Performance Single-Atom MXenes Catalysts for Low-Temperature CO Oxidation

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

Ingår i Advanced Theory and Simulations, 2019.

DOI för Identification of High-Performance Single-Atom MXenes Catalysts for Low-Temperature CO Oxidation
Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation

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

Ingår i Frontiers in Chemistry, 2019.

DOI för Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation Ladda ner fulltext (pdf) av Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation

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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.

Ingår i Electrochemistry communications, s. 69-72, 2019.

DOI för Screen-printed electrode as a cost-effective and miniaturized analytical tool for corrosion monitoring of re-inforced concrete Ladda ner fulltext (pdf) av Screen-printed electrode as a cost-effective and miniaturized analytical tool for corrosion monitoring of re-inforced concrete

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

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

Ingår i Frontiers in Chemistry, 2019.

DOI för STM Images of Anionic Defects at CeO₂(111)-A Theoretical Perspective Ladda ner fulltext (pdf) av STM Images of Anionic Defects at CeO₂(111)-A Theoretical Perspective

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

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

Ingår i The Journal of Physical Chemistry C, s. 23405-23413, 2018.

DOI för Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2
Hydrogen-Bond Relations for Surface OH Species

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

Ingår i The Journal of Physical Chemistry C, s. 4849-4858, 2018.

DOI för Hydrogen-Bond Relations for Surface OH Species
Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain

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

Ingår i The Journal of Physical Chemistry C, s. 15297-15303, 2018.

DOI för Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain
Lignin intermediates on the Pd surface: Effect of coverage

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

Ingår i Abstracts of Papers of the American Chemical Society, 2018.
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.

Ingår i Journal of Chemical Physics, 2018.

DOI för Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10(1)over-bar0) interface from a high-dimensional neural network potential
Red-shifting and blue-shifting OH groups on metal oxide surfaces: towards a unified picture

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 12678-12687, 2018.

DOI för Red-shifting and blue-shifting OH groups on metal oxide surfaces: towards a unified picture Ladda ner fulltext 1 (pdf) av Red-shifting and blue-shifting OH groups on metal oxide surfaces: towards a unified picture Ladda ner fulltext 2 (pdf) av Red-shifting and blue-shifting OH groups on metal oxide surfaces: towards a unified picture

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Screened hybrid functionals applied to ceria: Effect of Fock exchange

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

Ingår i Physical Review B, 2018.

DOI för Screened hybrid functionals applied to ceria: Effect of Fock exchange
Can water affect the shape of CeO₂ nanopartiles?

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

2017.
Chemistry of Complex Materials

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

2017.
CO₂ Hydration Shell Structure and Transformation

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

Ingår i Journal of Physical Chemistry Letters, s. 2971-2975, 2017.

DOI för CO₂ Hydration Shell Structure and Transformation
CO₂ in water from experiment and calculations

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

2017.
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.

Ingår i Journal of Chemical Physics, 2017.

DOI för Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001) Ladda ner fulltext (pdf) av Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)

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Computational Green Chemistry

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

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.

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

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

2017.
DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111)

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

Ingår i The Journal of Physical Chemistry C, s. 15127-15134, 2017.

DOI för DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111)
DFT-based multi-scale modelling of materials and nanoparticles

Hermansson, Kersti

2017.
European Materials Modelling Council

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

Ingår i Proceedings Of The 4Th World Congress On Integrated Computational Materials Engineering (Icme 2017), s. 79-92, 2017.

DOI för European Materials Modelling Council
Fluorine clusters at CeO2(111) - A DFT+U and Monte Carlostudy

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

2017.
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

Ingår i Journal of Chemical Physics, 2017.

DOI för Fluorine impurities at CeO2(111): Effects on oxygen vacancy formation, molecular adsorption, and surface re-oxidation
How can we detect hydrogen bond local cooperativity in liquid water: A simulation study

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

Ingår i Journal of Molecular Liquids, s. 140-146, 2017.

DOI för How can we detect hydrogen bond local cooperativity in liquid water: A simulation study
Hydrogen bonds – on the move

Hermansson, Kersti

2017.
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

Ingår i Journal of Physical Chemistry A, s. 2643-2654, 2017.

DOI för Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations
Modification of valence band of ceria via anion doping with fluorine

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

Ingår i Abstracts of Papers of the American Chemical Society, 2017.
Multiscale modelling of CeO2 nano-interfaces

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

2017.
Multiscale modelling of metal oxide interfaces and nanoparticles

Hermansson, Kersti

2017.
Multiscale modelling of reactive metal oxide interfaces

Hermansson, Kersti

2017.
Multi-Scale modelling of water and hydroxide in solids and solutions

Hermansson, Kersti

Ingår i Contributions, Section of Natural, Mathematical and Biotechnical Sciences, MASA, s. 17-26, 2017.

DOI för Multi-Scale modelling of water and hydroxide in solids and solutions Ladda ner fulltext (pdf) av Multi-Scale modelling of water and hydroxide in solids and solutions

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OH

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

2017.
SCC-DFTB simulations of ceria surfaces and nanoparticles

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

2017.

Ladda ner fulltext (pdf) av SCC-DFTB simulations of ceria surfaces and nanoparticles

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

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

Ingår i The Journal of Physical Chemistry C, s. 4593-4607, 2017.

DOI för Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D
Comment on: "Clustering of Oxygen Vacancies at CeO2(111): Critical Role of Hydroxyls"

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

Ingår i Physical Review Letters, 2016.

DOI för 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.

Ingår i The Journal of Physical Chemistry C, s. 23469-23479, 2016.

DOI för Detecting Important Intermediates in Pd Catalyzed Depolymerization of a Lignin Model Compound by a Combination of DFT Calculations and Constrained Minima Hopping
Engeneering Polarons at a Metal Oxide Syrface

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

Ingår i Physical Review Letters, 2016.

DOI för Engeneering Polarons at a Metal Oxide Syrface Ladda ner fulltext (pdf) av Engeneering Polarons at a Metal Oxide Syrface

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Engineering Polarons at a Metal Oxide Surface

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

Ingår i Physical Review Letters, 2016.

DOI för Engineering Polarons at a Metal Oxide Surface Ladda ner fulltext (pdf) av Engineering Polarons at a Metal Oxide Surface

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

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

Ingår i International Journal of Quantum Chemistry, s. 67-80, 2016.

DOI för H-bond and electric field correlations for water in highly hydrated crystals
Interaction of Oxygen and Water Molecules with Flourine Impurities at CeO₂(111) surface

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

Ingår i Journal of Chemical Physics, 2016.
Subsurface hydrogen bonds at the polar Zn-terminated ZnO(0001) surface

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

Ingår i PHYSICAL REVIEW B, 2016.

DOI för Subsurface hydrogen bonds at the polar Zn-terminated ZnO(0001) surface
Surface binding energies of beryllium/tungsten alloys

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

Ingår i Journal of Nuclear Materials, s. 76-81, 2016.

DOI för Surface binding energies of beryllium/tungsten alloys
ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles

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

Ingår i The Journal of Physical Chemistry C, s. 13598-13609, 2015.

DOI för ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles
Simulation of IRRAS Spectra for Molecules on Oxide Surfaces: CO on TiO2(110)

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

Ingår i The Journal of Physical Chemistry C, s. 5403-5411, 2015.

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

Ingår i Journal of Computational Chemistry, s. 2394-2405, 2015.

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 10520-10531, 2015.

DOI för Vibrational models for a crystal with 36 water molecules in the unit cell: IR spectra from experiment and calculation
Water-Induced Oxidation and Dissociation of Small Cu Clusters on ZnO(101̅0)

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

Ingår i The Journal of Physical Chemistry C, s. 1382-1390, 2015.

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

Ingår i Journal of Chemical Physics, s. 034705-, 2014.

DOI för Adsorption of formic acid on rutile TiO2 (110) revisited: An infrared reflection-absorption spectroscopy and density functional theory study Ladda ner fulltext (pdf) av Adsorption of formic acid on rutile TiO2 (110) revisited: An infrared reflection-absorption spectroscopy and density functional theory study

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Description of polarons in ceria using Density Functional Theory

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

Ingår i Journal of Physics Conference Series, s. 1-4, 2014.
Formic Acid on TiO2-x (110): Dissociation, Motion, and Vacancy Healing

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

Ingår i The Journal of Physical Chemistry C, s. 14876-14887, 2014.

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

Hermansson, Kersti; Hu, Shuanglin

Ingår i The Journal of Physical Chemistry C, s. 14876-14887, 2014.
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

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

DOI för Infrared spectroscopy study of adsorption and photodecomposition of formic acid on reduced and defective rutile TiO₂ (110) surfaces Ladda ner fulltext (pdf) av 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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 9351-9363, 2014.

DOI för Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystal
Large-scale SCC-DFTB calculations of reconstructed polar ZnO surfaces

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

Ingår i Surface Science, s. 50-61, 2014.

DOI för Large-scale SCC-DFTB calculations of reconstructed polar ZnO surfaces
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.

Ingår i Physical Review Letters, s. 156102-, 2014.

DOI för Oxygen Vacancies versus Fluorine at CeO2(111): A Case of Mistaken Identity?
Reactive oxygen species in stoichiometric ceria: Bulk and low-index surfaces

Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter

Ingår i Physica Status Solidi. Rapid Research Letters, s. 600-604, 2014.

DOI för Reactive oxygen species in stoichiometric ceria: Bulk and low-index surfaces
Several different charge transfer and Ce³⁺ localization scenarios for Rh–CeO₂(111)

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

Ingår i Journal of materials chemistry. A, s. 2333-2345, 2014.

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

Ingår i The Journal of Physical Chemistry C, s. 6480-6490, 2014.

DOI för Small Cu Clusters Adsorbed on ZnO(10(1)over-bar0) Show Even-Odd Alternations in Stability and Charge Transfer
Sulfidation and Sulfur Recovery from SO2 over Ceria

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

Ingår i The Journal of Physical Chemistry C, s. 17499-17504, 2014.

DOI för Sulfidation and Sulfur Recovery from SO2 over Ceria
Theoretical study on passivation of small CdS clusters

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

Ingår i Molecular Physics, s. 674-682, 2014.
Adsorption and photodecomposition of formic acid on rutile TiO2 (110) surfaces

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

2013.

Ladda ner fulltext (pdf) av Adsorption and photodecomposition of formic acid on rutile TiO2 (110) surfaces

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

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

Ingår i Journal of Chemical Theory and Computation, s. 4673-4678, 2013.

DOI för Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case Study
Ceria chemistry at the nanoscale: effect of the environment

Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter

Ingår i Solar Hydrogen And Nanotechnology Viii, s. 88220D-, 2013.

DOI för Ceria chemistry at the nanoscale: effect of the environment
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.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 136101-, 2013.

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

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 136101-1-136101-5, 2013.

DOI för 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.

Ingår i Journal of Chemical Physics, s. 064503-, 2013.

DOI för Different structures give similar vibrational spectra: The case of OH- in aqueous solution
Interaction Energies Between Metal Ions (Zn²⁺and Cd²⁺) and Biologically Relevant Ligands

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

Ingår i International Journal of Quantum Chemistry, s. 2554-2562, 2013.

DOI för Interaction Energies Between Metal Ions (Zn²⁺and Cd²⁺) and Biologically Relevant Ligands
Supercharged Low-Temperature Oxygen Storage Capacity of Ceria at the Nanoscale

Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter

Ingår i Journal of Physical Chemistry Letters, s. 604-608, 2013.

DOI för Supercharged Low-Temperature Oxygen Storage Capacity of Ceria at the Nanoscale
Thermal effects on electronic properties of CO/Pt(111) in water

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 13619-13627, 2013.

DOI för Thermal effects on electronic properties of CO/Pt(111) in water
A gold cyano complex in nitromethane: MD simulation and X-ray diffraction

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

Ingår i Chemical Physics Letters, s. 24-29, 2012.

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

Publikationer

Water in Crystals: A Database for ML and a Knowledge Base for Vibrational Prediction.
Kullgren, J., Röckert, A., Hermansson, K. (2023). The Journal of Physical Chemistry C, . vol. 127, ss. 13740-13750 DOI
Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent.
Magdau, I., Arismendi-Arrieta, D., Smith, H., Grey, C., Hermansson, K. et al. (2023). npj Computational Materials, . vol. 9 DOI
Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling.
Röckert, A., Kullgren, J., Sethio, D., Agosta, L., Hermansson, K. (2023). Journal of Chemical Physics, . vol. 159 DOI
Toward an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria.
Kocmaruk, B., Ammothum Kandy, A., Hermansson, K., Kullgren, J., Broqvist, P. (2023). Journal of Chemical Physics, . vol. 158 DOI
Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces.
Röckert, A., Kullgren, J., Hermansson, K. (2022). Journal of Chemical Theory and Computation, . vol. 18, ss. 7683-7694 DOI
CO oxidation on MXene (Mo2CS2) supported single-atom catalyst: A termolecular Eley-Rideal mechanism.
Talib, S., Lu, Z., Bashir, B., Hussain, S., Ahmad, K. et al. (2022). Chinese Chemical Letters, . vol. 34 DOI
A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+.
Amici, J., Asinari, P., Ayerbe, E., Barboux, P., Bayle-Guillemaud, P. et al. (2022). Advanced Energy Materials, . vol. 12 DOI
Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries.
Bhowmik, A., Berecibar, M., Casas-Cabanas, M., Csanyi, G., Dominko, R. et al. (2022). Advanced Energy Materials, . vol. 12 DOI
Oxygen chemistry of halogen-doped CeO2(111).
Wolf, M., Larsson, E., Hermansson, K. (2021). Physical Chemistry, Chemical Physics - PCCP, . vol. 23, ss. 19375-19385 DOI
Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO₂.
Mitev, P., Briels, W., Hermansson, K. (2021). Journal of Physical Chemistry B, . vol. 125, ss. 13886-13895 DOI
Data Management Plans: the Importance of Data Management in the BIG-MAP Project.
Castelli, I., Arismendi-Arrieta, D., Bhowmik, A., Cekic-Laskovic, I., Clark, S. et al. (2021). Batteries & Supercaps, . vol. 4, ss. 1803-1812 DOI
Vertical-Flow Paper Sensor for On-Site and Prompt Evaluation of Chloride Contamination in Concrete Structures.
Colozza, N., Tazzioli, S., Sassolini, A., Agosta, L., di Monte, M. et al. (2021). Analytical Chemistry, . vol. 93, ss. 14369-14374 DOI
Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning.
Shao, Y., Knijff, L., Dietrich, F., Hermansson, K., Zhang, C. (2021). Batteries & Supercaps, . vol. 4, ss. 585-595 DOI
Stabilization of enol lignin models through surface alloying.
Meier de Andrade, Ageo; Kullgren, Jolla; Hermansson, Kersti; Broqvist, Peter
Multiparametric analysis by paper-assisted potentiometric sensors for diagnostic and monitoring of reinforced concrete structures.
Colozza, N., Tazzioli, S., Sassolini, A., Agosta, L., di Monte, M. et al. (2021). Sensors and actuators. B, Chemical, . vol. 345 DOI
Thermodynamics of dissociated water motifs at oxide-bulk water interfaces: The TiO2 anatase (001) case.
Zollo, G., Hermansson, K., Agosta, L. (2021). Applied Surface Science, . vol. 550 DOI
Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion.
Agosta, L., Dzugutov, M., Hermansson, K. (2021). Journal of Chemical Physics, . vol. 154 DOI
Regulation of CO oxidation with Pd additives on Nb2CO2 MXene.
Zhang, X., Xu, C., Zhang, Y., Cheng, C., Yang, Z. et al. (2021). International journal of hydrogen energy, . vol. 46, ss. 8477-8485 DOI
Lignin Intermediates on Palladium: Insights into Keto-Enol Tautomerization from Theoretical Modelling.
Meier de Andrade, A., Srifa, P., Broqvist, P., Hermansson, K. (2020). ChemSusChem, . vol. 13, ss. 6574-6581 DOI
Tuning the ORR activity of Pt-based Ti(2)CO(2)MXenes by varying the atomic cluster size and doping with metals.
Zhang, X., Zhang, Y., Cheng, C., Yang, Z., Hermansson, K. (2020). Nanoscale, . vol. 12, ss. 12497-12507 DOI
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions.
Shao, Y., Hellström, M., Yllö, A., Mindemark, J., Hermansson, K. et al. (2020). Physical Chemistry, Chemical Physics - PCCP, vol. 22, ss. 10426-10430 DOI
A Paper-Based Potentiometric Sensor for Solid Samples: Corrosion Evaluation of Reinforcements Embedded in Concrete Structures as a Case Study.
Colozza, N., Sassolini, A., Agosta, L., Bonfanti, A., Hermansson, K. et al. (2020). ChemElectroChem, vol. 7, ss. 2274-2282 DOI
Battery 2030+ Roadmap.
Edström, Kristina, 2020 DOI Ladda ner fulltext
The water/ceria(111) interface: Computational overview and new structures.
Röckert, A., Kullgren, J., Broqvist, P., Alwan, S., Hermansson, K. (2020). Journal of Chemical Physics, . vol. 152 DOI
Effects of H-bond asymmetry on the electronic properties of liquid water: An AIMD analysis.
Bako, I., Daru, J., Pothoczki, S., Pusztai, L., Hermansson, K. (2019). Journal of Molecular Liquids, vol. 293 DOI
Chemistry of Complex Materials.
Broqvist, P., Kullgren, J., Zhang, C., Mitev, P., Hermansson, K. (2019). I
Identification of High-Performance Single-Atom MXenes Catalysts for Low-Temperature CO Oxidation.
Cheng, C., Zhang, X., Yang, Z., Hermansson, K. (2019). Advanced Theory and Simulations, . vol. 2 DOI
Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping.
Kettner, M., Duchon, T., Wolf, M., Kullgren, J., Senanayake, S. et al. (2019). Journal of Chemical Physics, vol. 151 DOI
STM Images of Anionic Defects at CeO₂(111)-A Theoretical Perspective.
Wolf, M., Castleton, C., Hermansson, K., Kullgren, J. (2019). Frontiers in Chemistry, vol. 7 DOI
Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation.
Kim, B., Kullgren, J., Wolf, M., Hermansson, K., Broqvist, P. (2019). Frontiers in Chemistry, . vol. 7 DOI
Simulated temperature programmed reduction by H₂ — a key to understanding OSC on nanoceria.
Du, Dou; Hermansson, Kersti; Broqvist, Peter; Kullgren, Jolla
Simulated temperature programmed desorption experiments for calcined nanoceria powders.
Du, D., Kullgren, J., Kocmaruk, B., Hermansson, K., Broqvist, P. (2020). Journal of Catalysis, vol. 384, ss. 252-259 DOI
From Ceria Clusters to Nanoparticles: Superoxides and Supercharging.
Du, D., Kullgren, J., Hermansson, K., Broqvist, P. (2019). The Journal of Physical Chemistry C, . vol. 123, ss. 1742-1750 DOI
Screened hybrid functionals applied to ceria: Effect of Fock exchange.
Du, D., Wolf, M., Hermansson, K., Broqvist, P. (2018). Physical Review B, vol. 97 DOI
Screen-printed electrode as a cost-effective and miniaturized analytical tool for corrosion monitoring of re-inforced concrete.
Sassolini, A., Colozza, N., Papa, E., Hermansson, K., Cacciotti, I. et al. (2019). Electrochemistry communications, vol. 98, ss. 69-72 DOI
Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2.
Barcaro, G., Sernenta, L., Monti, S., Carravetta, V., Broqvist, P. et al. (2018). The Journal of Physical Chemistry C, . vol. 122, ss. 23405-23413 DOI
Lignin intermediates on the Pd surface: Effect of coverage.
Srifa, P., Samec, J., Broqvist, P., Hermansson, K. (2018). Abstracts of Papers of the American Chemical Society, . vol. 256
Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain.
Kim, B., Park, M., Kim, G., Hermansson, K., Broqvist, P. et al. (2018). The Journal of Physical Chemistry C, vol. 122, ss. 15297-15303 DOI
Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10(1)over-bar0) interface from a high-dimensional neural network potential.
Quaranta, V., Hellstroem, M., Behler, J., Kullgren, J., Mitev, P. et al. (2018). Journal of Chemical Physics, . vol. 148 DOI
Modification of valence band of ceria via anion doping with fluorine.
Kettner, M., Duchon, T., Wolf, M., Kullgren, J., Kus, P. et al. (2017). Abstracts of Papers of the American Chemical Society, . vol. 254
European Materials Modelling Council.
Adamovic, N., Asinari, P., Goldbeck, G., Hashibon, A., Hermansson, K. et al. (2017). I Mason, P Fisher, CR Glamm, R Manuel, MV Schmitz, GJ Singh, AK Strachan, A (red.) Proceedings Of The 4Th World Congress On Integrated Computational Materials Engineering (Icme 2017), . ss. 79-92 DOI
Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates.
Kebede, G., Mitev, P., Broqvist, P., Eriksson, A., Hermansson, K. (2019). Journal of Chemical Theory and Computation, vol. 15, ss. 584-594 DOI
Hydrogen-Bond Relations for Surface OH Species.
Kebede, G., Mitev, P., Broqvist, P., Kullgren, J., Hermansson, K. (2018). The Journal of Physical Chemistry C, . vol. 122, ss. 4849-4858 DOI
Red-shifting and blue-shifting OH groups on metal oxide surfaces: towards a unified picture.
Kebede, G., Mitev, P., Briels, W., Hermansson, K. (2018). Physical Chemistry, Chemical Physics - PCCP, vol. 20, ss. 12678-12687 DOI
DFT-based multi-scale modelling of materials and nanoparticles.
Hermansson, K. (2017). I
Multiscale modelling of reactive metal oxide interfaces.
Hermansson, K. (2017). I
Hydrogen bonds – on the move.
Hermansson, K. (2017). I
Multiscale modelling of CeO2 nano-interfaces.
Kim, B., Hermansson, K., Wolf, M., Kullgren, J., Broqvist, P. (2017). I
Multiscale modelling of metal oxide interfaces and nanoparticles.
Hermansson, K. (2017). I
DFT studies of CO₂ hydrogenation on Ru/TiO₂(101).
Dennis Larsson, E., Kullgren, J., Hermansson, K. (2017). I
Fluorine clusters at CeO2(111) - A DFT+U and Monte Carlostudy.
Wolf, M., Hermansson, K., Mitev, P., Briels, W., Kullgren, J. (2017). I
OH.
Kebede, G., Mitev, P., Hermansson, K. (2017). I
CO₂ in water from experiment and calculations.
Mitev, P., Briels, W., Hermansson, K. (2017). I
Computational Green Chemistry.
Dennis Larsson, E., Pazoki, M., Hermansson, K., Kullgren, J. (2017). I
Chemistry of Complex Materials.
Broqvist, P., Kullgren, J., Zhang, C., Du, D., Hermansson, K. et al. (2017). I
Can water affect the shape of CeO₂ nanopartiles?.
Krishna Ammothum Kandy, A., Kullgren, J., Hermansson, K., Broqvist, P. (2017). I
How can we detect hydrogen bond local cooperativity in liquid water: A simulation study.
Bakó, I., Lábas, A., Hermansson, K., Oláh, J. (2017). Journal of Molecular Liquids, vol. 245, ss. 140-146 DOI
Multi-Scale modelling of water and hydroxide in solids and solutions.
Hermansson, K. (2017). Contributions, Section of Natural, Mathematical and Biotechnical Sciences, MASA, . vol. 38 38, ss. 17 17-26 26 DOI
SCC-DFTB simulations of ceria surfaces and nanoparticles.
Kullgren, J., Kim, B., Hermansson, K., Broqvist, P. (2017). I
Defect cluster at the CeO₂(111) surface: A combined DFT and Monte-Carlo study.
Kullgren, J., Wolf, M., Mitev, P., Hermansson, K., Briels, W. (2017). I
DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111).
Kullgren, J., Wolf, M., Mitev, P., Hermansson, K., Briels, W. (2017). The Journal of Physical Chemistry C, . vol. 121, ss. 15127-15134 DOI
CO₂ Hydration Shell Structure and Transformation.
Zukowski, S., Mitev, P., Hermansson, K., Ben-Amotz, D. (2017). Journal of Physical Chemistry Letters, vol. 8, ss. 2971-2975 DOI
Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations.
Ahlstrand, E., Hermansson, K., Friedman, R. (2017). Journal of Physical Chemistry A, . vol. 121, ss. 2643-2654 DOI
Fluorine impurities at CeO2(111): Effects on oxygen vacancy formation, molecular adsorption, and surface re-oxidation.
Wolf, M., Kullgren, J., Broqvist, P., Hermansson, K. (2017). Journal of Chemical Physics, . vol. 146 DOI
Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D.
Kullgren, J., Wolf, M., Hermansson, K., Koehler, C., Aradi, B. et al. (2017). The Journal of Physical Chemistry C, . vol. 121, ss. 4593-4607 DOI
Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001).
Kebede, G., Spångberg, D., Mitev, P., Broqvist, P., Hermansson, K. (2017). Journal of Chemical Physics, vol. 146 DOI
Comment on: "Clustering of Oxygen Vacancies at CeO2(111): Critical Role of Hydroxyls".
Wolf, M., Kullgren, J., Hermansson, K. (2016). Physical Review Letters, vol. 117 DOI
Subsurface hydrogen bonds at the polar Zn-terminated ZnO(0001) surface.
Hellström, M., Beinik, I., Broqvist, P., Lauritsen, J., Hermansson, K. (2016). PHYSICAL REVIEW B, vol. 94 DOI
Detecting Important Intermediates in Pd Catalyzed Depolymerization of a Lignin Model Compound by a Combination of DFT Calculations and Constrained Minima Hopping.
Srifa, P., Galkin, M., Samec, J., Hermansson, K., Broqvist, P. (2016). The Journal of Physical Chemistry C, vol. 120, ss. 23469-23479 DOI
Engineering Polarons at a Metal Oxide Surface.
Yim, C., Watkins, M., Wolf, M., Hermansson, K., Thornton, G. (2016). Physical Review Letters, vol. 117 DOI
Engeneering Polarons at a Metal Oxide Syrface.
Yim, C., Watkins, M., Pang, C., Wolf, M., Hermansson, K. et al. (2016). Physical Review Letters, . vol. 117 DOI
Interaction of Oxygen and Water Molecules with Flourine Impurities at CeO₂(111) surface.
Wolf, M., Kullgren, J., Broqvist, P., Hermansson, K. (2016). Journal of Chemical Physics
Surface binding energies of beryllium/tungsten alloys.
Gyoeroek, M., Kaiser, A., Sukuba, I., Urban, J., Hermansson, K. et al. (2016). Journal of Nuclear Materials, vol. 472, ss. 76-81 DOI
Treatment of Delocalized Electron Transfer in Periodic and Embedded Cluster DFT Calculations: The Case of Cu on ZnO (10(1)over-bar0).
Hellström, M., Spångberg, D., Hermansson, K. (2015). Journal of Computational Chemistry, vol. 36, ss. 2394-2405 DOI
H-bond and electric field correlations for water in highly hydrated crystals.
Sen, A., Mitev, P., Eriksson, A., Hermansson, K. (2016). International Journal of Quantum Chemistry, vol. 116, ss. 67-80 DOI
ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles.
Broqvist, P., Kullgren, J., Wolf, M., van Duin, A., Hermansson, K. (2015). The Journal of Physical Chemistry C, vol. 119, ss. 13598-13609 DOI
Vibrational models for a crystal with 36 water molecules in the unit cell: IR spectra from experiment and calculation.
Mitev, P., Eriksson, A., Boily, J., Hermansson, K. (2015). Physical Chemistry, Chemical Physics - PCCP, vol. 17, ss. 10520-10531 DOI
Simulation of IRRAS Spectra for Molecules on Oxide Surfaces: CO on TiO2(110).
Hu, S., Wang, Z., Mattsson, A., Österlund, L., Hermansson, K. (2015). The Journal of Physical Chemistry C, vol. 119, ss. 5403-5411 DOI
Theoretical study on passivation of small CdS clusters.
Hermansson, K., Aldongarov, A., Irgibaeva, I., Ågren, H. (2014). Molecular Physics, vol. 112, ss. 674-682
Description of polarons in ceria using Density Functional Theory.
Hermansson, K., Castleton, C., Lee, A., Kullgren, J. (2014). Journal of Physics Conference Series, vol. 526, ss. 1-4
Formic Acid on TiO2-x(110): Dissociation, Motion, and Vacancy Healing.
Hermansson, K., Hu, S. (2014). The Journal of Physical Chemistry C, vol. 118, ss. 14876-14887
Adsorption and photodecomposition of formic acid on rutile TiO2 (110) surfaces.
Mattsson, A., Hu, S., Hermansson, K., Österlund, L. (2013). I
Water-Induced Oxidation and Dissociation of Small Cu Clusters on ZnO(101̅0).
Hellström, M., Spångberg, D., Broqvist, P., Hermansson, K. (2015). The Journal of Physical Chemistry C, vol. 119, ss. 1382-1390 DOI
Large-scale SCC-DFTB calculations of reconstructed polar ZnO surfaces.
Huber, S., Hellström, M., Probst, M., Hermansson, K., Broqvist, P. (2014). Surface Science, vol. 628, ss. 50-61 DOI
Formic Acid on TiO2-x (110): Dissociation, Motion, and Vacancy Healing.
Hu, S., Bopp, P., Österlund, L., Broqvist, P., Herrnansson, K. (2014). The Journal of Physical Chemistry C, vol. 118, ss. 14876-14887 DOI
Reactive oxygen species in stoichiometric ceria: Bulk and low-index surfaces.
Kullgren, J., Hermansson, K., Broqvist, P. (2014). Physica Status Solidi. Rapid Research Letters, vol. 8, ss. 600-604 DOI
The adsorption properties of Cu and Ni on the ceria(111) surface.
Lu, Z., Yang, Z., Hermansson, K. (2011). Advanced Materials Research, vol. 213, ss. 166-171 DOI
Metal oxides: O2- chemistry and dynamical effects on oxide reactivity.
Triguero, L., de Carolis, S., Baudin, M., Wojcik, M., Hermansson, K. et al. (1999). FARADAY DISCUSS, vol. 114, ss. 351-362 DOI
Structure and electronic properties of Ca-doped CeO2 and implications on catalytic activity: An experimental and theoretical study.
de Carolis, S., Pascual, J., Pettersson, L., Baudin, M., Wojcik, M. et al. (1999). J PHYS CHEM B, vol. 103, ss. 7627-7636 DOI
o-, m-, and p-carboranes and their anions: Ab initio calculations of structures, electron affinities, and acidities.
Hermansson, K., Wojcik, M., Sjoberg, S. (1999). Inorganic Chemistry, vol. 38, ss. 6039-6048 DOI
Interaction of aluminum(III) with water. An ab initio study.
Bakker, A., Hermansson, K., Lindgren, J., Probst, M., Bopp, P. (1999). International Journal of Quantum Chemistry, vol. 75, ss. 659-669 DOI
Molecules in crystals - What makes them different?.
Hermansson, K. (1999). I IMPLICATIONS OF MOLECULAR AND MATERIALS STRUCTURE FOR NEW TECHNOLOGIES, ss. 101-117
Ab initio simulations of silver film adhesion on alpha-Al2O3 (0001) and MgO (100) surfaces.
Zhukovskii, Y., Alfredsson, M., Hermansson, K., Heifets, E., Kotomin, E. (1998). Nuclear Instruments and Methods in Physics Research Section B, vol. 141, ss. 73-78 DOI
Representation of intermolecular potential functions by neural networks.
Gassner, H., Probst, M., Lauenstein, A., Hermansson, K. (1998). Journal of Physical Chemistry A, vol. 102, ss. 4596-4605 DOI
Quantum chemical study of the molecular dynamics of hydrated Li+ and Be2+ cations.
Bischof, G., Silbernagl, A., Hermansson, K., Probst, M. (1997). International Journal of Quantum Chemistry, vol. 65, ss. 803-816
A molecular dynamics study of MgO(111) slabs.
Baudin, M., Wojcik, M., Hermansson, K. (1997). Surface Science, vol. 375, ss. 374-384 DOI
A simulated X-ray diffraction study of liquid water: Beyond the spherical-atom approximation.
Hermansson, K. (1996). Chemical Physics Letters, vol. 260, ss. 229-235 DOI
Polymer electrolytes based on triblock-copoly(oxyethylene/oxypropylene/oxyethylene) systems.
Bakker, A., Lindgren, J., Hermansson, K. (1996). Polymer, vol. 37, ss. 1871-1878 DOI
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, A., GEJJI, S., LINDGREN, J., HERMANSSON, K., PROBST, M. (1995). Polymer, vol. 36, ss. 4371-4378 DOI
ON THE ROLE OF ELECTRIC-FIELDS FOR PROTON-TRANSFER IN WATER.
HERMANSSON, K., OJAMAE, L. (1995). Solid State Ionics, vol. 77, ss. 34-42 DOI
O-H BONDS IN ELECTRIC-FIELDS - ELECTRON-DENSITIES AND VIBRATIONAL FREQUENCY-SHIFTS.
HERMANSSON, K. (1995). Chemical Physics Letters, vol. 233, ss. 376-382 DOI
NONADDITIVITY OF OH FREQUENCY-SHIFTS IN ION WATER-SYSTEMS.
HERMANSSON, K., LINDGREN, J., PROBST, M. (1995). Chemical Physics Letters, vol. 233, ss. 371-375 DOI
STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE MOLECULAR TRICHLOROMETHANESULFONIC ACID AND ITS ANION FROM AB-INITIO CALCULATIONS.
GEJJI, S., HERMANSSON, K., LINDGREN, J. (1994). J PHYS CHEM-US, vol. 98, ss. 8687-8692 DOI
CRYSTAL ABINITIO INVESTIGATIONS OF ICE-II, ICE-VIII AND ICE-IX.
OJAMAE, L., HERMANSSON, K. (1994). I HYDROGEN BOND NETWORKS, ss. 411-418
AB-INITIO STUDY OF COOPERATIVITY IN WATER CHAINS - BINDING-ENERGIES AND ANHARMONIC FREQUENCIES.
OJAMAE, L., HERMANSSON, K. (1994). J PHYS CHEM-US, vol. 98, ss. 4271-4282 DOI
STRUCTURAL, VIBRATIONAL AND ELECTRONIC-PROPERTIES OF A CRYSTALLINE HYDRATE FROM AB-INITIO PERIODIC HARTREE-FOCK CALCULATIONS.
OJAMAE, L., HERMANSSON, K., PISANI, C., CAUSA, M., ROETTI, C. (1994). Acta Crystallographica Section B, vol. 50, ss. 268-279 DOI
MECHANICAL AND MOLECULAR-PROPERTIES OF ICE-VIII FROM CRYSTAL-ORBITAL AB-INITIO CALCULATIONS.
OJAMAE, L., HERMANSSON, K., DOVESI, R., ROETTI, C., SAUNDERS, V. (1994). Journal of Chemical Physics, vol. 100, ss. 2128-2138
GEOMETRY AND VIBRATIONAL FREQUENCIES OF THE LITHIUM TRIFLATE ION-PAIR - AN AB-INITIO STUDY.
GEJJI, S., HERMANSSON, K., TEGENFELDT, J., LINDGREN, J. (1993). J PHYS CHEM-US, vol. 97, ss. 11402-11407 DOI
AN AB-INITIO STUDY OF THE OH STRETCHING FREQUENCIES IN ICE-II, ICE-VIII, AND ICE-IX.
KNUTS, S., OJAMAE, L., HERMANSSON, K. (1993). Journal of Chemical Physics, vol. 99, ss. 2917-2928 DOI
AB-INITIO VIBRATIONAL FREQUENCIES OF THE TRIFLIC ACID MOLECULE.
GEJJI, S., HERMANSSON, K., LINDGREN, J. (1993). J PHYS CHEM-US, vol. 97, ss. 6986-6989 DOI
ELECTRIC-FIELD EFFECTS ON THE OH VIBRATIONAL FREQUENCY AND INFRARED-ABSORPTION INTENSITY FOR WATER.
HERMANSSON, K. (1993). Journal of Chemical Physics, vol. 99, ss. 861-868 DOI
THEORETICAL SIMULATION AND EXPERIMENTAL-DETERMINATION OF OH AND OD STRETCHING BANDS OF ISOTOPICALLY DILUTED HDO MOLECULES IN AQUEOUS-ELECTROLYTE SOLUTIONS.
LINDGREN, J., HERMANSSON, K., WOJCIK, M. (1993). J PHYS CHEM-US, vol. 97, ss. 5254-5259 DOI
ABINITIO VIBRATIONAL FREQUENCIES OF THE TRIFLATE ION, (CF3SO3)-.
GEJJI, S., HERMANSSON, K., LINDGREN, J. (1993). J PHYS CHEM-US, vol. 97, ss. 3712-3715 DOI
THEORETICAL SIMULATION OF OH AND OD STRETCHING BANDS OF ISOTOPICALLY DILUTED HDO MOLECULES IN AQUEOUS-SOLUTION.
WOJCIK, M., HERMANSSON, K., LINDGREN, J., OJAMAE, L. (1993). Chemical Physics, vol. 171, ss. 189-201 DOI
COORDINATION EFFECTS ON THE STRETCHING VIBRATION OF THE OH- ION.
HERMANSSON, K. (1993). Chemical Physics, vol. 170, ss. 177-184 DOI
REDSHIFTS AND BLUESHIFTS OF OH VIBRATIONS.
HERMANSSON, K. (1993). International Journal of Quantum Chemistry, vol. 45, ss. 747-758 DOI
SIMULATION OF BAND WIDTHS IN LIQUID WATER SPECTRA - THE BREAKDOWN OF THE FROZEN-FIELD APPROXIMATION.
OJAMAE, L., TEGENFELDT, J., LINDGREN, J., HERMANSSON, K. (1992). Chemical Physics Letters, vol. 195, ss. 97-103 DOI
WATER-MOLECULES IN DIFFERENT CRYSTAL SURROUNDINGS - VIBRATIONAL O-H FREQUENCIES FROM ABINITIO CALCULATIONS.
OJAMAE, L., HERMANSSON, K. (1992). Journal of Chemical Physics, vol. 96, ss. 9035-9045
THE OH STRETCHING FREQUENCY IN LIQUID WATER SIMULATIONS - THE CLASSICAL ERROR.
OJAMAE, L., HERMANSSON, K., PROBST, M. (1992). Chemical Physics Letters, vol. 191, ss. 500-506 DOI
THE OH STRETCHING FREQUENCY IN LICLO4-BULLET-3H2O(S) FROM ABINITIO AND MODEL POTENTIAL CALCULATIONS.
OJAMAE, L., HERMANSSON, K. (1992). Chemical Physics, vol. 161, ss. 87-98 DOI
From Molecule to Cluster to Bulk - Water OH Vibrations in Different Surroundings.
Hermansson, K., Ojamäe, L. (1992). International Journal of Quantum Chemistry, vol. 42, ss. 1251-1270
ON FREQUENCY-SHIFTS IN OH STRETCHING VIBRATIONS OF HYDRATED CATIONS.
Probst, M., Hermansson, K. (1992). Journal of Chemical Physics, vol. 96, ss. 8995-9004 DOI
FROM CLUSTER TO CRYSTAL - ABINITIO CALCULATIONS OF THE OH- FREQUENCY IN LITHIUM HYDROXIDE MONOHYDRATE.
HERMANSSON, K. (1992). Chemical Physics, vol. 159, ss. 67-73 DOI
ABINITIO CALCULATIONS OF THE FUNDAMENTAL OH FREQUENCY OF BOUND OH- IONS.
HERMANSSON, K. (1991). Journal of Chemical Physics, vol. 95, ss. 3578-3588 DOI
THE OH VIBRATIONAL-SPECTRUM OF LIQUID WATER FROM COMBINED ABINITIO AND MONTE-CARLO CALCULATIONS.
HERMANSSON, K., KNUTS, S., LINDGREN, J. (1991). Journal of Chemical Physics, vol. 95, ss. 7486-7496 DOI
REORIENTATION OF WATER-MOLECULES IN SOLID HYDRATES - CORRELATION WITH SPECTROSCOPIC AND STRUCTURAL DATA.
Larsson, K., Tegenfeldt, J., Hermansson, K. (1991). Journal of the Chemical Society, Faraday Transactions, vol. 87, ss. 1193-1200 DOI
A deformation electron density study of potassium hydrogen diformate.
Hermansson, K., Tellgren, R. (1989). Acta Crystallographica Section B, vol. B45, ss. 252-257
THE STRUCTURE OF LITHIUM FORMATE.
KANSIKAS, J., HERMANSSON, K. (1989). Acta Crystallographica Section C, vol. 45, ss. 187-191 DOI
THE WATER FLIP BARRIER IN THE LI+HCOO-.H2O CRYSTAL FROM ABINITIO AND MOLECULAR MECHANICS CALCULATIONS.
HERMANSSON, K. (1989). Journal of Chemical Physics, vol. 91, ss. 368-375 DOI
COMPUTER-SIMULATION AND ABINITIO CALCULATIONS OF SOME PROPERTIES OF LITHIUM FORMATE MONOHYDRATE.
HERMANSSON, K. (1988). Zeitschrift fur Kristallographie, vol. 182, ss. 130-132
MANY-BODY EFFECTS IN TETRAHEDRAL WATER CLUSTERS.
HERMANSSON, K. (1988). Journal of Chemical Physics, vol. 89, ss. 2149-2159 DOI
AN ABINITIO STUDY OF ANHARMONIC POTENTIAL-ENERGY SURFACES FOR BOUND WATER-MOLECULES.
Hermansson, K., Lindgren, J. (1988). Chemical Physics Letters, vol. 146, ss. 459-464 DOI
COMPUTER MODELING OF LITHIUM FORMATE MONOHYDRATE.
Wojcik, M., Hermansson, K. (1987). ACTA CHEM SCAND A, vol. 41, ss. 562-572 DOI
INTERMOLECULAR INTERACTIONS IN CRYSTALLINE HYDRATES - WHAT CAN A CRYSTALLOGRAPHER LEARN FROM THEORETICAL CALCULATIONS.
Hermansson, K. (1987). ACTA CHEM SCAND A, vol. 41, ss. 513-526 DOI
THEORETICAL-STUDIES OF IR INTENSITIES IN ZN2+OH2 AND MG2+OH2.
Hermansson, K., Lindgren, J., Ågren, H. (1986). Molecular Physics, vol. 57, ss. 857-863 DOI
ELECTRON REARRANGEMENT FOR THE WATER MOLECULE IN DIFFERENT ENVIRONMENTS.
Hermansson, K. (1985). Acta Crystallographica Section B, vol. 41, ss. 161-169 DOI
CATION INFLUENCE ON THE STRUCTURE AND ELECTRON-DENSITY OF WATER IN SOME MEN+.H2O COMPLEXES.
Hermansson, K., Olovsson, I., Lunell, S. (1984). THEOR CHIM ACTA, vol. 64, ss. 265-276 DOI
Deformation electron density of lithium nitrate trihydrate, LiNO 3.3H 2O, at 120 and 295K.
Hermansson, K., Thomas, J., Olovsson, I. (1984). Acta Crystallographica Section C, vol. C40, ss. 341-342
Analysis of the thermal parameters of the water molecule in crystalline hydrates studied by neutron diffraction.
Eriksson, A., Hermansson, K. (1983). Acta Crystallographica Section B, vol. B39, ss. 703-711
Neutron diffraction studies of potassium hydrogen diformate, KH(HCOO) 2, at 120 and 295K.
Hermansson, K., Tellgren, R., Lehmann, M. (1983). Acta Crystallographica Section C, vol. C39, ss. 1507-1510
The structure and electron deformation density of LiNO 2.H 2O at 295K.
Hermansson, K., Thomas, J. (1983). Acta Crystallographica Section C, vol. C39, ss. 930-936
A neutron diffraction determination of the structure of deuterated aluminium nitrate nonahydrate, Al(NO 3) 3.9D 2O.
Hermansson, K. (1983). Acta Crystallographica Section C, vol. C39, ss. 925-930
INFLUENCE OF RIGID-BODY MOTION ON THE DEFORMATION ELECTRON-DENSITY OF H2O.
Hermansson, K. (1983). Chemical Physics Letters, vol. 99, ss. 295-300 DOI
The use of spectroscopic data in the least-squares refinement of diffraction-obtained structure parameters. An example: K 2C 2O 4.H 2O.
Eriksson, A., Hermansson, K., Lindgren, J., Thomas, J. (1982). Acta Crystallogr. A, Cryst. Phys. Diffr. Theor. Gen. Crystallogr. (Denmark), vol. A38, ss. 138-142
The theoretical electron density in lithium hydroxide monohydrate.
Hermansson, K., Lunell, S. (1982). Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), vol. B38, ss. 2563-2569
The experimental electron density in lithium hydroxide monohydrate.
Hermansson, K., Thomas, J. (1982). Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), vol. B38, ss. 2555-2563
ELECTRON-DENSITY OF H2O IN A CRYSTALLINE ENVIRONMENT.
Hermansson, K., Lunell, S. (1981). Chemical Physics Letters, vol. 80, ss. 64-68 DOI
Hydrogen bond studies. CXXXVIII. Neutron diffraction studies of LiNO 3.3H 2O at 120 and 295K.
Hermansson, K., Thomas, J., Olovsson, I. (1980). Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), vol. B36, ss. 1032-1040
Hydrogen bond studies. CXX. An X-ray determination of the crystal structure of LiNO 3.3H 2O.
Hermansson, K., Thomas, J., Olovsson, I. (1977). Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), vol. B33, ss. 2857-2861
Thermal effects on electronic properties of CO/Pt(111) in water.
Duan, S., Xu, X., Luo, Y., Hermansson, K., Tian, Z. (2013). Physical Chemistry, Chemical Physics - PCCP, vol. 15, ss. 13619-13627 DOI
Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystal.
Mitev, P., Bako, I., Eriksson, A., Hermansson, K. (2014). Physical Chemistry, Chemical Physics - PCCP, vol. 16, ss. 9351-9363 DOI
Infrared spectroscopy study of adsorption and photodecomposition of formic acid on reduced and defective rutile TiO₂ (110) surfaces.
Mattsson, A., Hu, S., Hermansson, K., Österlund, L. (2014). Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, vol. 32 DOI
Oxygen Vacancies versus Fluorine at CeO2(111): A Case of Mistaken Identity?.
Kullgren, J., Wolf, M., Castleton, C., Mitev, P., Briels, W. et al. (2014). Physical Review Letters, vol. 112, ss. 156102- DOI
Small Cu Clusters Adsorbed on ZnO(10(1)over-bar0) Show Even-Odd Alternations in Stability and Charge Transfer.
Hellström, M., Spångberg, D., Hermansson, K., Broqvist, P. (2014). The Journal of Physical Chemistry C, vol. 118, ss. 6480-6490 DOI
Adsorption of formic acid on rutile TiO2 (110) revisited: An infrared reflection-absorption spectroscopy and density functional theory study.
Mattsson, A., Hu, S., Hermansson, K., Österlund, L. (2014). Journal of Chemical Physics, vol. 140, ss. 034705- DOI
Several different charge transfer and Ce³⁺ localization scenarios for Rh–CeO₂(111).
Lu, Z., Yang, Z., Hermansson, K., Castleton, C. (2014). Journal of materials chemistry. A, vol. 2, ss. 2333-2345 DOI
Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case Study.
Hellström, M., Spångberg, D., Hermansson, K., Broqvist, P. (2013). Journal of Chemical Theory and Computation, Columbus, Ohio: American Chemical Society (ACS). vol. 9, ss. 4673-4678 DOI
Ceria chemistry at the nanoscale: effect of the environment.
Kullgren, J., Hermansson, K., Broqvist, P. (2013). I Yosuke Kanai and David Prendergast (red.) Solar Hydrogen And Nanotechnology Viii, ss. 88220D- DOI
Interaction Energies Between Metal Ions (Zn²⁺and Cd²⁺) and Biologically Relevant Ligands.
Ahlstrand, E., Spångberg, D., Hermansson, K., Friedman, R. (2013). International Journal of Quantum Chemistry, Hoboken, NJ: John Wiley & Sons. vol. 113, ss. 2554-2562 DOI
Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO₂”.
Refson, K., Montanari, B., Mitev, P., Hermansson, K., Harrison, N. (2013). Physical Review B. Condensed Matter and Materials Physics, New York: American Physical Society. vol. 88, ss. 136101-1-136101-5 DOI
Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2".
Refson, K., Montanari, B., Mitev, P., Hermansson, K., Harrison, N. (2013). Physical Review B. Condensed Matter and Materials Physics, vol. 88, ss. 136101- DOI
Different structures give similar vibrational spectra: The case of OH- in aqueous solution.
Mitev, P., Bopp, P., Petreska, J., Coutinho, K., Agren, H. et al. (2013). Journal of Chemical Physics, vol. 138, ss. 064503- DOI
Cu dimer formation mechanism on the ZnO(10(1)over-bar0) surface.
Hellström, M., Spångberg, D., Hermansson, K., Broqvist, P. (2012). Physical Review B. Condensed Matter and Materials Physics, vol. 86, ss. 235302- DOI
Optical properties of Mg-doped VO₂: Absorption measurements and hybrid functional calculations.
Hu, S., Li, S., Ahuja, R., Granqvist, C., Hermansson, K. et al. (2012). Applied Physics Letters, . vol. 101, ss. 201902- DOI
A gold cyano complex in nitromethane: MD simulation and X-ray diffraction.
Probst, M., Injan, N., Megyes, T., Bako, I., Balint, S. et al. (2012). Chemical Physics Letters, vol. 539, ss. 24-29 DOI
Supercharged Low-Temperature Oxygen Storage Capacity of Ceria at the Nanoscale.
Kullgren, J., Hermansson, K., Broqvist, P. (2013). Journal of Physical Chemistry Letters, vol. 4, ss. 604-608 DOI
Oxygen Vacancy Clustering at the Ceria(111) surface.
Kullgren, Jolla; Castleton, Christopher; Mitev, Pavlin; Briels, Wim; Hermansson, Kersti
Sulfidation and Sulfur Recovery from SO2 over Ceria.
Jolla, K., Lu, Z., Yang, Z., Hermansson, K. (2014). The Journal of Physical Chemistry C, vol. 118, ss. 17499-17504 DOI
Sulfidation of ceria surfaces from sulfur and sulfur diffusion.
Zhansheng, L., Kullgren, J., Yang, Z., Hermansson, K. (2012). The Journal of Physical Chemistry C, vol. 116, ss. 8417-8425 DOI
Many Competing Ceria (110) Oxygen Vacancy Structures: From Small to Large Supercells.
Kullgren, J., Hermansson, K., Castleton, C. (2012). Journal of Chemical Physics, vol. 137, ss. 044705- DOI
The vibrating hydroxide ion in water.
Kersti, H., Bopp, P., Spångberg, D., Pejov, L., Mitev, P. (2011). Chemical Physics Letters, vol. 514, ss. 1-15 DOI
Cu-doped ceria: oxygen vacancy formation made easy.
Lu, Z., Yang, Z., He, B., Castleton, C., Hermansson, K. (2011). Chemical Physics Letters, vol. 510, ss. 60-66 DOI
Structure and Dynamics of Water Dangling OH Bonds in Hydrophobic Hydration Shells: Comparison of Simulation and Experiment.
Tomlinson-Phillips, J., Davis, J., Ben-Amotz, D., Spångberg, D., Pejov, L. et al. (2011). Journal of Physical Chemistry A, vol. 115, ss. 6177-6183 DOI
SOx on ceria from adsorbed SO2.
Lu, Z., Müller, C., Yang, Z., Hermansson, K., Kullgren, J. (2011). Journal of Chemical Physics, vol. 134, ss. 184703- DOI
Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: Calculated first-shell anharmonic OH vibrations at 300 K.
Pejov, L., Spångberg, D., Hermansson, K. (2010). Journal of Chemical Physics, vol. 133, ss. 174513- DOI
The main factors influencing the O vacancy formation on the Ir doped ceria surface: a DFT+U study.
Yang, Z., Ma, D., Yu, X., Hermansson, K. (2010). European Physical Journal B, vol. 77, ss. 373-380 DOI
Soft modes in strained and unstrained rutile TiO₂.
Mitev, P., Hermansson, K., Montanari, B., Refson, K. (2010). Physical Review B. Condensed Matter and Materials Physics, vol. 81, ss. 134303- DOI
Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)₂ crystal.
Mitev, P., Hermansson, K., Briels, W. (2010). Journal of Chemical Physics, vol. 133, ss. 034120- DOI
Investigation of Vibrational Modes and Phonon Density of States in ZnO Quantum Dots.
Raymand, D., Jacobsson, J., Hermansson, K., Edvinsson, T. (2012). The Journal of Physical Chemistry C, vol. 116, ss. 6893-6901 DOI
Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface.
Raymand, D., van Duin, A., Goddard III, W., Hermansson, K., Spångberg, D. (2011). The Journal of Physical Chemistry C, . vol. 115, ss. 8573-8579 DOI
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, A., Bryantsev, V., Diallo, M., Goddard III, W., Rahaman, O. et al. (2010). Journal of Physical Chemistry A, vol. 114, ss. 9507-9514 DOI
Water adsorption on stepped ZnO surfaces from MD simulation.
Raymand, D., van Duin, A., Spångberg, D., Goddard III, W., Hermansson, K. (2010). Surface Science, . vol. 604, ss. 741-752 DOI
PHYS 74-OH vibrational frequencies of hydration water in ionic aqueous solutions: A QM plus MD plus QM plus QM approach.
Hermansson, K., Pejov, L., Spångberg, D. (2008). I Washington: AMERERICAN CHEMICAL SOCIETY.
INOR 806-OH frequency upshift and downshift in Mg(OH)2 (brucite).
Hermansson, K. (2008). I Washington: AMERERICAN CHEMICAL SOCIETY.
INOR 732-Tuning oxygen vacancy formation in ceria.
Hermansson, K., Yang, Z. (2008). I Washington: AMERERICAN CHEMICAL SOCIETY.
COMP 376-Chemical approaches for making "inactive-conformation" kinase inhibitors.
Hermansson, K., Gajewski, G., Mitev, P. (2008). I Washington: AMERICAN CHEMICAL SOCIETY.
Physisorbed, Chemisorbed, and Oxidized CO on Highly Active Cu−CeO₂(111).
Yang, Z., He, B., Lu, Z., Hermansson, K. (2010). The Journal of Physical Chemistry C, vol. 114, ss. 4486-4494 DOI
B3LYP calculations of cerium oxides.
Kullgren, J., Castleton, C., Müller, C., Ramo, D., Hermansson, K. (2010). Journal of Chemical Physics, . vol. 132, ss. 054110- DOI
Oxygen vacancy pairs on CeO2(110): A DFT + U study.
Yang, Z., Yu, X., Lu, Z., Li, S., Hermansson, K. (2009). Physics Letters A, . vol. 373, ss. 2786-2792 DOI
Anharmonic OH vibrations in Mg(OH)2 (brucite): Two-dimensional calculations and crystal-induced blueshift.
Hermansson, K., Probst, M., Gajewski, G., Mitev, P. (2009). Journal of Chemical Physics, . vol. 131, ss. 244517- DOI
Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa.
Mitev, P., Gajewski, G., Hermansson, K. (2009). American Mineralogist, vol. 94, ss. 1687-1697 DOI
Origin of the OH Vibrational Blue Shift in the LiOH Crystal.
Hermansson, K., Gajewski, G., Mitev, P. (2008). Journal of Physical Chemistry A, . vol. 112, ss. 13487-13494 DOI
Water adsorption beyond monolayer coverage on ZnO surfaces and nanoclusters.
Raymand, D., Edvinsson, T., Spångberg, D., van Duin, A., Hermansson, K. (2008). I Westin, G (red.) SOLAR HYDROGEN AND NANOTECHNOLOGY III, ss. E440-E440 DOI
Pressure-induced OH frequency downshift in brucite: frequency-distance and frequency-field correlations.
Hermansson, K., Gajewski, G., Mitev, P. (2008). Journal of Physics, Conference Series, . vol. 117, ss. 012018- DOI
Charge transfer and adhesion in Rh/MgO(001).
Castleton, C., Nokbin, S., Hermansson, K. (2008). I Johansson LSO; Andersen JN; Gothelid M; Helmersson U; Montelius L; Rubel M; Setina J; Wernersson LE (red.) Proceedings of the 17th international vacuum congress/13th international conference on surface science/international conference on nanoscience and technology, ss. 082027- DOI
2D calculation of anharmonic OH vibrations in a layered hydroxide crystal.
Gajewski, G., Mitev, P., Hermansson, K. (2008). Journal of Chemical Physics, vol. 129, ss. 064502- DOI
Facilitated vacancy formation at Zr-doped ceria(1 1 1) surfaces.
Yang, Z., Wei, Y., Fu, Z., Lu, Z., Hermansson, K. (2008). Surface Science, vol. 602, ss. 1199-1206 DOI
Structural and electronic properties of NM-doped ceria (NM = Pt, Rh): a first-principles study.
Yang, Z., Luo, G., Lu, Z., Woo, T., Hermansson, K. (2008). Journal of Physics, vol. 20, ss. 035210- DOI
A reactive force field (ReaxFF) for zinc oxide.
Raymand, D., van Duin, A., Baudin, M., Hermansson, K. (2008). Surface Science, vol. 602, ss. 1020-1031 DOI
The electronic and reduction properties of Ce_0.75Zr_0.25O₂(1 1 0).
Yang, Z., Fu, Z., Wei, Y., Hermansson, K. (2008). Chemical Physics Letters, vol. 450, ss. 286-291 DOI
Assessment methods for embedding schemes -- ceria as an example.
Müller, C., Herschend, B., Hermansson, K. (2009). Surface Science, vol. 603, ss. 3329-3338 DOI
Electron correlation contribution to the N₂O/ceria(111) interaction.
Müller, C., Hermansson, K., Paulus, B. (2009). Chemical Physics, vol. 362, ss. 91-96 DOI
Ab initio calculations of CO physisorption on ceria(111).
Müller, C., Paulus, B., Hermansson, K. (2009). Surface Science, vol. 603, ss. 2619-2623 DOI
Ionisation energy studies for ozone and OCIO monomers and dimmers of O3 and OCIO..
Probst, M., Hermansson, K., Urban, J., Mach, P., Muigg, D. et al. (2002). J. Chem. Phys, vol. 116, ss. 984-
Ab initio Study of the Interaction of Dimethylsulfoxide with the Ions Li+ and I-.
Onthong, U., Bako, I., Radnai, T., Hermansson, K., Probst, M. (2003). Int. J. of Mass Spectr., ss. 223- DOI
Application of the method of increments to the adsorption of CO on the CeO2(110) surface.
Müller, C., Herschend, B., Hermansson, K., Paulus, B. (2008). Journal of Chemical Physics, vol. 128, ss. 214701- DOI
Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria.
Castleton, C., Kullgren, J., Hermansson, K. (2007). Journal of Chemical Physics, vol. 127, ss. 244704-244704-11 DOI
Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results.
Mitev, P., Hermansson, K. (2007). Surface Science, vol. 601, ss. 5359-5367 DOI
Oxygen vacancy formation energy at the Pd/CeO2(111) interface.
Yang, Z., Lu, Z., Luo, G., Hermansson, K. (2007). Physics Letters A, vol. 369, ss. 132-139 DOI
Oxygen vacancy formation energy in Pd-doped ceria: A DFT+U study.
Yang, Z., Luo, G., Lu, Z., Hermansson, K. (2007). Journal of Chemical Physics, vol. 127, ss. 074704- DOI
Molecular dynamics study of oxygen self-diffusion in reduced CeO2.
Gotte, A., Spångberg, D., Hermansson, K., Baudin, M. (2007). Solid State Ionics, vol. 178, ss. 1421-1427 DOI
Oxygen vacancy formation for transient structures on the CeO2(110) surface at 300 and 750 K.
Herschend, B., Baudin, M., Hermansson, K. (2007). Journal of Chemical Physics, vol. 126, ss. 234706- DOI
Correlations between magnetic properties and bond formation in Rh–MgO(0 0 1).
Castleton, C., Nokbin, S., Hermansson, K. (2007). Surface Science, vol. 601, ss. 1218-1230 DOI
The interaction of cations and liquid water studied by resonant soft-X-ray absorption and emission spectroscopy.
Guo, J., Augustsson, A., Kashtanov, S., Spångberg, D., Nordgren, J. et al. (2005). Journal of Electron Spectroscopy and Related Phenomena, vol. 144-147, ss. 287-290 DOI
The dianions of o-, m-, p-carboranes from Ab initio calculations..
Wojcik, M., Sjöberg, S., Hermansson, K. (2000). Spec., Publ. - R.Soc. Chem.
Electronic structure of the CeO2(1 1 0) surface oxygen vacancy.
Herschend, B., Baudin, M., Hermansson, K. (2005). Surface Science, vol. 599, ss. 173-186 DOI
A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal.
Alfredsson, M., Ojamae, L., Hermansson, K. (1996). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 60, ss. 767-777 DOI
Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice.
Alfredsson, M., Hermansson, K. (1999). CHEMICAL PHYSICS, vol. 242, ss. 161-175
Periodic study of the interactions of rhodium (110) and (111) surfaces of ceria.
Nokbin, S., Hermansson, K., Limtrakul, J. (2006). I Abstracts of papers of the American Chemical Society 231: 247-INOR MAR 26
Adsorption of NO on unreduced and reduced CeO2 surfaces: A plane-wave DFT study.
Yang, Z., Woo, T., Hermansson, K. (2006). Surface Science, vol. 600, ss. 4953-4960 DOI
Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study.
Yang, Z., Woo, T., Hermansson, K. (2006). The Journal of Chemical Physics, vol. 124, ss. 224704- DOI
Structural and electronic properties of the (100) surface and bulk of alkaline-earth metal oxides.
Skorodumova, N., Hermansson, K., Johansson, B. (2005). Physical Review B, vol. 72, ss. 125414- DOI
Strong and weak adsorption of CO on CeO2 surfaces from first principles calculations.
Yang, Z., Woo, T., Hermansson, K. (2004). Chemical Physics Letters, vol. 396, ss. 384-392 DOI
Atomic and electronic structure of unreduced and reduced CeO2 surfaces: A first-principles study.
Yang, Z., Woo, T., Baudin, M., Hermansson, K. (2004). The Journal of Chemical Physics, vol. 120, ss. 7741-7749 DOI
The solvation of Li+ and Na+ in acetonitrile from ab initio-derived many-body ion-solvent potentials.
Spångberg, D., Hermansson, K. (2004). Chemical Physics, vol. 300, ss. 165-176 DOI
Many-body potentials for aqueous Li+, Na+, Mg2+ and Al3+: Comparison of effective three-body potentials and poliarizable models.
Spångberg, D., Hermansson, K. (2004). Journal of Chemical Physics, vol. 120, ss. 4829-4843 DOI
Surface properties of CeO2 from first principles.
Skorodumova, N., Baudin, M., Hermansson, K. (2004). Phys. Rev., vol. B69, ss. 075401-1 – 075401 DOI
A combined molecular dynamics + quantum mechanics method for investigation of dynamic effects on local surface structures.
Herschend, B., Baudin, M., Hermansson, K. (2004). J. Chem. Phys., vol. 120, ss. 4939-4948 DOI
Molecular Dynamics simulations of reduced CeO2: bulk and surface.
Gotte, A., Hermansson, K., Baudin, M. (2004). Surface Science, vol. 552, ss. 273- DOI
Comparison of Methods for Point-charge Representation of Electrostatic Fields.
Dungrikaew, V., Limtrakul, J., Hermansson, K., Probst, M. (2004). Int. Journ. Quant. Chem., vol. 96, ss. 17-22 DOI
Rate and mechanisms for water exchange around Li+(aq) from MD simulations.
Spångberg, D., Rey, R., Hynes, J., Hermansson, K. (2003). Physical Chemistry B, vol. 107, ss. 4470-4477
Effective three-body potentials for Li+(aq) and Mg2+(aq).
Spångberg, D., Hermansson, K. (2003). Journal of Chemical Physics, vol. 119, ss. 7263- DOI
On the nature of blue-shifting hydrogen bonds. Ab initio and density functional studies of several fluroform complexes.
Pejov, L., Hermansson, K. (2003). J. Phys. Chem., ss. 313-324
Characterization of the metal-ceramic bonding in the Ag/MgO(001) interface from ab initio calculations.
Herschend, B., Hermansson, K., Alfredsson, M., Zhukovskii, Y., Kotomin, E. et al. (2003). J. Phys. Chem., vol. B, ss. 11893-11899
The adhesion properties of the Ag/alfa -A12O3(0001) interface: an ab initio study..
Zhukovskii, Y., Kotomin, E., Herschend, B., Hermansson, K., Jacobs, P. (2002). Surface Science, vol. 513, ss. 343-
MD and QM calculations of the OH stretching band in an aqueous A1C13 solution..
Pejov, L., Hermansson, K. (2002). J. Molecular Liquids, vol. 98, ss. 367-
An ab initio study of CO adsorption on ceria(1 1 0).
Müller, C., Freysoldt, C., Baudin, M., Hermansson, K. (2005). Chemical Physics, vol. 318, ss. 180-190 DOI
CO adsorption on CeO2(110) using hybrid-DFT embedded-cluster calculations.
Herschend, B., Baudin, M., Hermansson, K. (2006). Chemical Physics, vol. 328, ss. 345-353 DOI
Influence of Substrate Dynamics on CO-MgO(001) Bonding: Using Molecular Dynamics Snapshots in Quantum-Chemical Calculations.
Herschend, B., Baudin, M., Hermansson, K. (2006). Journal of Physical Chemistry B, vol. 110, ss. 5473-5479 DOI
MgO(001) surface phonons from ab initio calculations.
Shpakov, V., Gotte, A., Baudin, M., Woo, T., Hermansson, K. (2005). Physical Review B, ss. 195427- DOI
Blue-shifting hydrogen bonds..
Hermansson, K. (2002). J. Phys. Chem., vol. A106, ss. 4695-
Using MD Snapshots in ab Initio and DFT Calculations: OH Vibrations in the First Hydration Shell around Li+(aq).
Pejov, L., Spångberg, D., Hermansson, K. (2005). J. Phys. Chem. A, vol. 109, ss. 5144-5152 DOI
First principles simulations of F centers in cubic SrTiO3.
Carrasco, J., Illas, F., Lopez, N., Kotomin, E., Zhukovskii, Y. et al. (2005). physica status solidi (c), vol. 2, ss. 153-158 DOI
Periodic ab initio calculations of the spontaneous polarisation in ferroelectric NaNO2(s)..
Alfredsson, M., Hermansson, K., Dovesi, R. (2002). Phys. Chem. Chem.Phys., ss. 4204-
OH frequency calculations for the hydroxylated MgO(001) surface.
Alfredsson, M., Hermansson, K. (2002). Molecular Simulation, vol. 28, ss. 663-
A first-principles study of the Ag7A12O3(0001) interface..
Zhukovskii, Y., Kotomin, E., Herschend, B., Hermansson, K., Jacobs, P. (2001). Int. J. Mol. Sci., vol. 2, ss. 271-
Hydration of some large and highly charged metal ions..
Sandström, M., Persson, I., Jalilehvand, F., Lindqvist-Reis, P., Spångberg, D. et al. (2001). J. Synchrotron Rad., vol. 8, ss. 657-
The hydration of the calcium ion. An EXAFS, large-angle X-ray scattering and molecular dynamics study..
Jalilehvand, F., Spångberg, D., Lindqvist-Reis, P., Hermansson, K., Persson, I. et al. (2001). J. Amer. Chem. Soc., vol. 123, ss. 431-
MD simulations of an A12O3(ppp1,010)/CeO2(011,011) interface system..
Baudin, M., Wojcik, M., Hermansson, K. (2001). Thin Solid Films, vol. 401, ss. 159-
Metal oxide surface dynamics from MD simulations: The alfa-alumina (0001) surface..
Baudin, M., Hermansson, K. (2001). Surf. Sci., vol. 474, ss. 107-
MD simulations of a doped ceria surface - very large surface ion motion.
Baudin, M., Wojcik, M., Hermansson, K., Palmqvist, A., Muhammed, M. (2001). CHEMICAL PHYSICS LETTERS, vol. 335, ss. 517-523
Structure and predicted NEXAFS spectra for the surface of liquid formamide..
Wojcik, M., Hermansson, K., Siegbahn, H. (2000). J. Chem. Phys, vol. 113, ss. 3374-
Model EXAFS spectra from MD data for hydrated Ca 2+ and A13+ ions.
Spångberg, D., Lindqvist-Reis, P., Jalilehvand, F., Persson, I., Hermansson, K. (2000). J. Phys. Chem., vol. B104, ss. 1046-
Crystal-orbital calculation of [beta]-hydroquinone clathrates with Ne and HF guests..
Hermansson, K. (2000). J. Chem. Phys, vol. 112, ss. 835-
Dynamics, structure and energetics of the (001), (011) and (111) surfaces of ceria..
Baudin, M., Wojcik, M., Hermansson, K. (2000). Surf. Sci., vol. 468, ss. 51-
A molecular dynamics simulation of an aqueous aluminium (III) chloride solution with three-body interactions..
Bakker, A., Hermansson, K., Lindgren, J., Probst, M., Bopp, P. (2000). Int. J. Quantum Chem., vol. 80, ss. 892-
DFT plane-wave calculations of the Rh/MgO(001) interface.
Nokbin, S., Limtrakul, J., Hermansson, K. (2004). Surface Science, vol. 566-568, ss. 977-982 DOI
OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello Molecular Dynamics Simulation.
Amira, S., Spångberg, D., Hermansson, K. (2006). Journal of Chemical Physics, vol. 124, ss. 104501- DOI
Distorted fivefold coordination of Cu2+(aq) from a Car-Parrinello Molecular Dynamics Simulation.
Amira, S., Spångberg, D., Hermansson, K. (2005). Physical Chemistry, Chemical Physics - PCCP, vol. 7, ss. 2874-2880 DOI
Derivation and evaluation of a flexible SPC model for liquid water.
Amira, S., Spångberg, D., Hermansson, K. (2004). Chemical Physics, vol. 303, ss. 372-334 DOI
Molecular Dynamics simulation of Fe2+(aq) and Fe3+(aq).
Amira, S., Spångberg, D., Probst, M., Hermansson, K. (2004). Journal of Physical Chemistry B, vol. 108, ss. 496-502 DOI
Car-Parrinello Molecular Dynamics simulation of Fe3+(aq).
Amira, S., Spångberg, D., Zelin, V., Probst, M., Hermansson, K. (2005). Journal of Physical Chemistry B, vol. 109, ss. 14235-14242 DOI
X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO.
Onthong, U., Megyes, T., Bakó, I., Radnai, T., Grósz, T. et al. (2004). Phys. Chem. Chem. Phys., vol. 6, ss. 2136-2144 DOI
Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide.
Onthong, U., Megyes, T., Bakó, I., Radnai, T., Hermansson, K. et al. (2005). Chemical Physics Letters, vol. 401, ss. 217-222 DOI

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