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1

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

Cisneros, Gerardo Andrés, Wikfeldt, Kjartan Thor, Ojamäe, Lars, Lu, Jibao, Xu, Yao, Torabifard, Hedieh, Bartók, Albert P., Csányi, Gábor, Molinero, Valeria, Paesani, Francesco

Journal:

Chemical Reviews

Year:

2016

Language:

english

File:

PDF, 6.48 MB

english, 2016

2

Silicon Chemistry in Fluorinated Chemical Vapor Deposition of Silicon Carbide

Stenberg, Pontus, Sukkaew, Pitsiri, Farkas, Ildiko, Kordina, Olof, Janzén, Erik, Ojamäe, Lars, Danielsson, Örjan, Pedersen, Henrik

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 2.76 MB

english, 2017

3

Structures of the I-, II- and H-Methane Clathrates and the Ice−Methane Clathrate Phase Transition from Quantum-Chemical Modeling with Force-Field Thermal Corrections

Lenz, Annika, Ojamäe, Lars

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.02 MB

english, 2011

4

On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice

Kuo, Jer-Lai, Coe, James V., Singer, Sherwin J., Band, Yehuda B., Ojamäe, Lars

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 494 KB

english, 2001

5

ZnO Nanoparticles Functionalized with Organic Acids: An Experimental and Quantum-Chemical Study

Lenz, Annika, Selegård, Linnéa, Söderlind, Fredrik, Larsson, Arvid, Holtz, Per Olof, Uvdal, Kajsa, Ojamäe, Lars, Käll, Per-Olov

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 3.22 MB

english, 2009

6

Brominated Chemistry for Chemical Vapor Deposition of Electronic Grade SiC

Yazdanfar, Milan, Danielsson, Örjan, Kalered, Emil, Sukkaew, Pitsiri, Kordina, Olle, Nilsson, Daniel, Ivanov, Ivan G., Ojamäe, Lars, Janzén, Erik, Pedersen, Henrik

Journal:

Chemistry of Materials

Year:

2015

Language:

english

File:

PDF, 3.25 MB

english, 2015

7

Thermal study of an indium trisguanidinate as a possible indium nitride precursor

Buttera, Sydney C., Rönnby, Karl, Pedersen, Henrik, Ojamäe, Lars, Barry, Seán T.

Journal:

Journal of Vacuum Science & Technology A Vacuum Surfaces and Films

Year:

2018

Language:

english

File:

PDF, 1.28 MB

english, 2018

8

Matching precursor kinetics to afford a more robust CVD chemistry: a case study of the C chemistry for silicon carbide using SiF 4 as Si precursor

Stenberg, Pontus, Danielsson, Örjan, Erdtman, Edvin, Sukkaew, Pitsiri, Ojamäe, Lars, Janzén, Erik, Pedersen, Henrik

Journal:

Journal of Materials Chemistry C

Year:

2017

Language:

english

File:

PDF, 2.62 MB

english, 2017

9

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

Maria Alfredsson, Lars Ojamäe, K. G. Hermansson

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 806 KB

english, 1996

10

Full Dimensional Quantum Calculations of Vibrational Energies of H5O+2.

Xinchuan Huang, Hyung Min Cho, Stuart Carter, Lars Ojamae, Joel M. Bowman, Sherwin J. Singer

Journal:

Year:

2003

File:

PDF, 51 KB

2003

11

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

12

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

13

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

14

Anchor group influence on molecule–metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid

Mattias Nilsing, Petter Persson, Lars Ojamäe

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 530 KB

english, 2005

15

On the stability of dense versus cage-shaped water clusters: Quantum-chemical investigations of zero-point energies, free energies, basis-set effects and IR spectra of (H2O)12 and (H2O)20

Annika Lenz, Lars Ojamäe

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 232 KB

english, 2006

16

IR and quantum-chemical studies of carboxylic acid and glycine adsorption on rutile TiO2 nanoparticles

Lars Ojamäe, Christian Aulin, Henrik Pedersen, Per-Olov Käll

Journal:

Journal of Colloid and Interface Science

Year:

2006

Language:

english

File:

PDF, 290 KB

english, 2006

17

Phosphonic acid adsorption at the TiO2 anatase (1 0 1) surface investigated by periodic hybrid HF-DFT computations

Mattias Nilsing, Sten Lunell, Petter Persson, Lars Ojamäe

Journal:

Surface Science

Year:

2005

Language:

english

File:

PDF, 521 KB

english, 2005

18

Surface interactions between Y2O3 nanocrystals and organic molecules—an experimental and quantum-chemical study

Henrik Pedersen, Fredrik Söderlind, Rodrigo M. Petoral Jr., Kajsa Uvdal, Per-Olov Käll, Lars Ojamäe

Journal:

Surface Science

Year:

2005

Language:

english

File:

PDF, 813 KB

english, 2005

19

Computational studies of the stability of the (H2O)100 nanodrop

Annika Lenz, Lars Ojamäe

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 670 KB

english, 2010

20

Electronic interactions between aromatic adsorbates and metal oxide substrates calculated from first principles

Petter Persson, Sten Lunell, Lars Ojamäe

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 262 KB

english, 2002

21

Quantum chemical prediction of the adsorption conformations and dynamics at HCOOH-covered ZnO(1010) surfaces

Petter Persson, Sten Lunell, Lars Ojamäe

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 150 KB

english, 2002

22

A theoretical study of the electronic structure of GaN nanorods

Mathias Kula, Lars Ojamäe

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 830 KB

english, 2012

23

Computational study of the catalytic effect of platinum on the decomposition of DNT

Annika Lenz, Anna Pohl, Lars Ojamäe, Petter Persson

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 1.21 MB

english, 2012

24

Potential energy surfaces and vibrational spectra of H5O and larger hydrated proton complexes

Lars Ojamäe, Isaiah Shavitt, Sherwin J. Singer

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 980 KB

english, 1995

25

Nanocrystalline ruthenium oxide and ruthenium in sensing applications – an experimental and theoretical study

Anette Salomonsson, Rodrigo M. Petoral, Kajsa Uvdal, Christian Aulin, Per-Olov Käll, Lars Ojamäe, Michael Strand, Mehri Sanati, Anita Lloyd Spetz

Journal:

Journal of Nanoparticle Research

Year:

2006

Language:

english

File:

PDF, 487 KB

english, 2006

26

Theoretical simulation of OH and OD stretching bands of isotopically diluted HDO molecules in aqueous solution

Marek J. Wojcik, Kersti Hermansson, Jan Lindgren, Lars Ojamäe

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1014 KB

english, 1993

27

The electronic structure and reflectivity of PEDOT:PSS from density functional theory

Annika Lenz, Hans Kariis, Anna Pohl, Petter Persson, Lars Ojamäe

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.22 MB

english, 2011

28

Nanoparticles for long-term stable, more selective MISiCFET gas sensors

Anette Salomonsson, Somenath Roy, Christian Aulin, Judith Cerdà, Per-Olov Käll, Lars Ojamäe, Michael Strand, Mehri Sanati, Anita Lloyd Spetz

Journal:

Sensors and Actuators B: Chemical

Year:

2005

Language:

english

File:

PDF, 421 KB

english, 2005

29

Periodic Hartree–Fock study of the adsorption of formic acid on ZnO(1010)

Petter Persson, Lars Ojamäe

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 236 KB

english, 2000

30

Development of SiC-FET methanol sensor

Jayita Kanungo, Mike Anderson, Zhafira Darmastuti, Sukumar Basu, Per-Olov Käll, Lars Ojamäe, Anita Lloyd Spetz

Journal:

Sensors and Actuators B: Chemical

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

31

The local structure of protonated water from x-ray absorption and density functional theory

Cavalleri, Matteo, Näslund, Lars-Åke, Edwards, David C., Wernet, Philippe, Ogasawara, Hirohito, Myneni, Satish, Ojamäe, Lars, Odelius, Michael, Nilsson, Anders, Pettersson, Lars G. M.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 385 KB

english, 2006

32

Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies

Hirsch, Tomas K., Ojamäe, Lars

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 295 KB

english, 2004

33

The OH stretching frequency in LiClO4·3H2O(s) from ab initio and model potential calculations

Lars Ojamäe, Kersti Hermansson

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.10 MB

english, 1992

34

Theoretical IR Spectra for Water Clusters (H 2 O) n ( n = 6−22, 28, 30) and Identification of Spectral Contributions from Different H-Bond Conformations in Gaseous and Liquid Water

Lenz, Annika, Ojamäe, Lars

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 378 KB

english, 2006

35

Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures with Applications to the Neutral and Protonated Water Cube and Dodecahedral Clusters

McDonald, Shannon, Ojamäe, Lars, Singer, Sherwin J.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 269 KB

english, 1998

36

Towards Biocompatibility of RE 2 O 3 Nanocrystals − Water and Organic Molecules Chemisorbed on Gd 2 O 3 and Y 2 O 3 Nanocrystals Studied by Quantum-Chemical Computations

Pedersen, Henrik, Ojamäe, Lars

Journal:

Year:

2006

Language:

english

File:

PDF, 182 KB

english, 2006

37

Structure and vibrational spectra of H[sup +](H[sub 2]O)[sub 8]: Is the excess proton in a symmetrical hydrogen bond?

Ciobanu, Cristian V., Ojamäe, Lars, Shavitt, Isaiah, Singer, Sherwin J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 741 KB

english, 2000

38

Surface Effects and Quantum Confinement in Nanosized GaN Clusters: Theoretical Predictions

Brena, Barbara, Ojamäe, Lars

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 1.91 MB

english, 2008

39

Adsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computations

Kalered, Emil, Pedersen, Henrik, Janzén, Erik, Ojamäe, Lars

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2013

Language:

english

File:

PDF, 846 KB

english, 2013

40

On the change of preferential growth orientation in chemical vapor deposition of titanium carbide by aromatic hydrocarbon precursors

Pedersen, Henrik, Lin, Ching-Chi, Ojamäe, Lars

Journal:

Journal of Vacuum Science & Technology A Vacuum Surfaces and Films

Year:

2013

Language:

english

File:

PDF, 756 KB

english, 2013

41

Dye-Sensitization of the TiO 2 Rutile (110) Surface by Perylene Dyes: Quantum-Chemical Periodic B3LYP Computations

Nilsing, Mattias, Persson, Petter, Lunell, Sten, Ojamäe, Lars

Journal:

The Journal of Physical Chemistry C

Year:

2007

Language:

english

File:

PDF, 722 KB

english, 2007

42

Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations

Liu, Yuan, Ojamäe, Lars

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 937 KB

english, 2014

43

Li and Na Diffusion in TiO 2 from Quantum Chemical Theory versus Electrochemical Experiment

Lunell, Sten, Stashans, Arvids, Ojamäe, Lars, Lindström, Henrik, Hagfeldt, Anders

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 405 KB

english, 1997

44

Potential models for simulations of the solvated proton in water

Ojamäe, Lars, Shavitt, Isaiah, Singer, Sherwin J.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 672 KB

english, 1998

45

Embedded-Cluster Study of Hydrogen Interaction with an Oxygen Vacancy at the Magnesium Oxide Surface

D'Ercole, Annalisa, Giamello, Elio, Pisani, Cesare, Ojamäe, Lars

Journal:

Journal of Physical Chemistry B

Year:

1999

Language:

english

File:

PDF, 86 KB

english, 1999

46

PES Studies of Ru(dcbpyH 2 ) 2 (NCS) 2 Adsorption on Nanostructured ZnO for Solar Cell Applications

Westermark, Karin, Rensmo, Håkan, Siegbahn, Hans, Keis, Karin, Hagfeldt, Anders, Ojamäe, Lars, Persson, Petter

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 175 KB

english, 2002

47

C–C Stretching Raman Spectra and Stabilities of Hydrocarbon Molecules in Natural Gas Hydrates: A Quantum Chemical Study

Liu, Yuan, Ojamäe, Lars

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.15 MB

english, 2014

48

Topology versus temperature: Thermal behavior of H[sup +](H[sub 2]O)[sub 8] and H[sup +](H[sub 2]O)[sub 16]

Singer, Sherwin J., McDonald, Shannon, Ojamäe, Lars

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 698 KB

english, 2000

49

Proton-Ordering Phase Transitions

Singer, Sherwin J., Kuo, Jer-Lai, Hirsch, Tomas K., Knight, Chris, Ojamäe, Lars, Klein, Michael L.

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 123 KB

english, 2005

50

Vibrational Study of SO x Adsorption on Pt/SiO 2

Bounechada, Djamela, Darmastuti, Zhafira, Andersson, Mike, Ojamäe, Lars, Lloyd Spetz, Anita, Skoglundh, Magnus, Carlsson, Per-Anders

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.88 MB

english, 2014

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