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1

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, Pejov, Ljupčo, Hermansson, Kersti

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.45 MB

english, 2011

2

Theoretical study on passivation of small CdS clusters

Aldongarov, Anuar, Irgibaeva, Irina, Hermansson, Kersti, Agren, Hans

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 641 KB

english, 2014

3

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

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

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 585 KB

english, 2007

4

Many competing ceria (110) oxygen vacancy structures: From small to large supercells

Kullgren, Jolla, Hermansson, Kersti, Castleton, Christopher

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.36 MB

english, 2012

5

ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles

Broqvist, Peter, Kullgren, Jolla, Wolf, Matthew J., van Duin, Adri C. T., Hermansson, Kersti

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 1.28 MB

english, 2015

6

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

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

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 1.30 MB

english, 2016

7

Fluorine impurities at CeO 2 (111): Effects on oxygen vacancy formation, molecular adsorption, and surface re-oxidation

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

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 13.67 MB

english, 2017

8

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential

Quaranta, Vanessa, Hellström, Matti, Behler, Jörg, Kullgren, Jolla, Mitev, Pavlin D., Hermansson, Kersti

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.33 MB

english, 2018

9

Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain

Kim, Byung-Hyun, Park, Mina, Kim, Gyubong, Hermansson, Kersti, Broqvist, Peter, Choi, Heon-Jin, Lee, Kwang-Ryeol

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 11.76 MB

english, 2018

10

From Ceria Clusters to Nanoparticles: Superoxides and Supercharging

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

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 12.74 MB

english, 2018

11

Correlation between intramolecular bond distances and stretching vibrations for polar molecules: An ab initio study

Kersti Hermansson, Michael Probst

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 232 KB

english, 1997

12

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

Gerhard Bischof, Alexander Silbernagl, Kersti Hermansson, Michael Probst

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 265 KB

english, 1997

13

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

Albert Bakker, Kersti Hermansson, Jan Lindgren, Michael M. Probst, Philippe A. Bopp

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 589 KB

english, 1999

14

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

Albert Lauenstein, Kersti Hermansson, Jan Lindgren, Michael Probst, Philippe A. Bopp

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 335 KB

english, 2000

15

ChemInform Abstract: The Dianions of O-, M-, P-Carboranes from ab initio Calculations

Kersti Hermansson, Mark Wojcik, Stefan Sjoberg

Journal:

Year:

2000

File:

PDF, 24 KB

2000

16

On velocity scaling in molecular dynamics simulations

Kersti Hermansson, George C. Lie, Enrico Clementi

Journal:

Journal of Computational Chemistry

Year:

1988

Language:

english

File:

PDF, 345 KB

english, 1988

17

Electron density of H2O in a crystalline environment

Kersti Hermansson, Sten Lunell

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 461 KB

english, 1981

18

Influence of rigid-body motion on the deformation electron density of H2O

Kersti Hermansson

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 547 KB

english, 1983

19

Electric field gradients from single-crystal X-ray diffraction data

Jörgen Tegenfeldt, Kersti Hermansson

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 519 KB

english, 1985

20

An ab initio study of anharmonic potential energy surfaces for bound water molecules

Kersti Hermansson, Jan Lindgren

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 510 KB

english, 1988

21

The OH stretching frequency in liquid water simulations: the classical error

Lars Ojamäe, Kersti Hermansson, Michael Probst

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 383 KB

english, 1992

22

Simulation of band widths in liquid water spectra. The breakdown of the frozen-field approximation

Lars Ojamäe, Jörgen Tegenfeldt, Jan Lindgren, Kersti Hermansson

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 585 KB

english, 1992

23

Non-additivity of OH frequency shifts in ion-water systems

Kersti Hermansson, Jan Lindgren, Michael M. Probst

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 451 KB

english, 1995

24

OH bonds in electric fields: electron densities and vibrational frequency shifts

Kersti Hermansson

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 605 KB

english, 1995

25

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

Kersti Hermansson

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 512 KB

english, 1996

26

Contact ion pair formation and ether oxygen coordination in the polymer electrolytes M[N(CF3SO2)2]2PEOn for M = Mg, Ca, Sr and Ba

Albert Bakker, Shridhar Gejji, Jan Lindgren, Kersti Hermansson, Michael M. Probst

Journal:

Year:

1995

Language:

english

File:

PDF, 1.02 MB

english, 1995

27

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

Albert Bakker, Jan Lindgren, Kersti Hermansson

Journal:

Year:

1996

Language:

english

File:

PDF, 737 KB

english, 1996

28

On the role of electric fields for proton transfer in water

Kersti Hermansson, Lars Ojamäe

Journal:

Solid State Ionics

Year:

1995

Language:

english

File:

PDF, 758 KB

english, 1995

29

Coordination effects on the stretching vibration of the OH− ion

Kersti Hermansson

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 887 KB

english, 1993

30

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

Carsten Müller, Christoph Freysoldt, Micael Baudin, Kersti Hermansson

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.17 MB

english, 2005

31

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

Daniel Spångberg, Kersti Hermansson

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 720 KB

english, 2004

32

Derivation and evaluation of a flexible SPC model for liquid water

Sami Amira, Daniel Spångberg, Kersti Hermansson

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 229 KB

english, 2004

33

Electron correlation contribution to the /ceria(1 1 1) interaction

Carsten Müller, Kersti Hermansson, Beate Paulus

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 268 KB

english, 2009

34

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

Zongxian Yang, Tom K. Woo, Kersti Hermansson

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 689 KB

english, 2004

35

Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide

Usa Onthong, Tünde Megyes, Imre Bakó, Tamás Radnai, Kersti Hermansson, Michael Probst

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 155 KB

english, 2005

36

The electronic and reduction properties of Ce0.75Zr0.25O2(1 1 0)

Zongxian Yang, Zhaoming Fu, Yanwei Wei, Kersti Hermansson

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 973 KB

english, 2008

37

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

Zongxian Yang, Xiaohu Yu, Zhansheng Lu, Shunfang Li, Kersti Hermansson

Journal:

Physics Letters A

Year:

2009

Language:

english

File:

PDF, 764 KB

english, 2009

38

DFT plane-wave calculations of the Rh/MgO(0 0 1) interface

Somkiat Nokbin, Jumras Limtrakul, Kersti Hermansson

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 405 KB

english, 2004

39

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

Björn Herschend, Micael Baudin, Kersti Hermansson

Journal:

Surface Science

Year:

2005

Language:

english

File:

PDF, 1.62 MB

english, 2005

40

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

Zongxian Yang, Tom K. Woo, Kersti Hermansson

Journal:

Surface Science

Year:

2006

Language:

english

File:

PDF, 861 KB

english, 2006

41

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

Zongxian Yang, Yanwei Wei, Zhaoming Fu, Zhansheng Lu, Kersti Hermansson

Journal:

Surface Science

Year:

2008

Language:

english

File:

PDF, 795 KB

english, 2008

42

Ab initio calculations of CO physisorption on ceria(1 1 1)

Carsten Müller, Beate Paulus, Kersti Hermansson

Journal:

Surface Science

Year:

2009

Language:

english

File:

PDF, 439 KB

english, 2009

43

Assessment methods for embedding schemes – Ceria as an example

Carsten Müller, Kersti Hermansson

Journal:

Surface Science

Year:

2009

Language:

english

File:

PDF, 3.05 MB

english, 2009

44

Water adsorption on stepped ZnO surfaces from MD simulation

David Raymand, Adri C.T. van Duin, Daniel Spångberg, William A. Goddard III, Kersti Hermansson

Journal:

Surface Science

Year:

2010

Language:

english

File:

PDF, 2.31 MB

english, 2010

45

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

Micael Baudin, Mark Wojcik, Kersti Hermansson, Anders E.C. Palmqvist, Mamoun Muhammed

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 326 KB

english, 2001

46

Pressure dependence and activation volume for the water exchange mechanism in NaCl(aq) from MD simulations

Daniel Spångberg, Mark Wojcik, Kersti Hermansson

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 703 KB

english, 1997

47

The problem of the detaching shell in the shell model potential for oxides

Mark C Wojcik, Kersti Hermansson

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 110 KB

english, 1998

48

Molecular dynamics simulations of an Al2O3(0001⊥, 0-10∥)/CeO2 (011⊥, 01-1∥) interface system

Micael Baudin, Mark Wójcik, Kersti Hermansson

Journal:

Thin Solid Films

Year:

2001

Language:

english

File:

PDF, 204 KB

english, 2001

49

MD+QM calculations of the OH vibrational stretching band in an aqueous aluminium(III) chloride solution

Ljupco Pejov, Kersti Hermansson

Journal:

Journal of Molecular Liquids

Year:

2002

File:

PDF, 1.09 MB

2002

50

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

Maria Alfredsson, Kersti Hermansson

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 349 KB

english, 1999

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