Henna Ruuska - Academia.edu (original) (raw)

Papers by Henna Ruuska

Research paper thumbnail of Practical Adhesion of Siliconized Release Liners

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Cluster Models for Calcite Surfaces:  Ab Initio Quantum Chemical Studies

The Journal of Physical Chemistry B, 1999

... Chapter 3. (12) Beck, KM; McCarthy, MI; Hess, WP J. Electron. Mater.1997, 26, 1335. [CrossRef... more ... Chapter 3. (12) Beck, KM; McCarthy, MI; Hess, WP J. Electron. Mater.1997, 26, 1335. [CrossRef ... and Bonding Relationships. Adri n Villegas-Jim nez, Alfonso Mucci and Michael A. Whitehead. Langmuir 2009 25 (12), 6813-6824. ...

Bookmarks Related papers MentionsView impact

Research paper thumbnail of MP2 Study on Water Adsorption on Cluster Models of Cu(111)

The Journal of Physical Chemistry B, 2004

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Ab Initio Studies on Nanoscale Friction between Fluorinated Diamond Surfaces:  Effect of Model Size and Level of Theory

The Journal of Physical Chemistry B, 2006

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Ab Initio Study of Interlayer Interaction of Graphite:  Benzene−Coronene and Coronene Dimer Two-layer Models

The Journal of Physical Chemistry B, 2001

A study was made of a series of one-layer and two-layer models of graphite surface and especially... more A study was made of a series of one-layer and two-layer models of graphite surface and especially of interactions in the two-layer models. Seven one-layer models, of increasing size up to seven rings, in the C6n2H6n series were calculated for reference purposes with the Hartree−Fock method. Four two-layer models with different stacking sequences (AA, ABAB, and ABCABC) were studied with second-order Moller−Plesset perturbation method using basis set 6-31G*, and one model (ABAB) was also studied with 6-311G* and 6-311G** basis sets. Properties such as charge distribution and density of energy states were compared for the different models. Optimal interlayer distance for (C24H12)2 with MP2 method and 6-31G* basis was 3.41 A and for the three C24H12−C6H6 models of different stacking sequence about 3.5 A, which agrees fairly well with the experimental value of 3.35 A. The BSSE corrected MP2 interaction energy for (C24H12)2 was −78.1 kJ/mol, whereas interaction energies for the three C24H12−C6H6 models were in ...

Bookmarks Related papers MentionsView impact

Research paper thumbnail of A density functional study on dielectric properties of acrylic acid grafted polypropylene

The Journal of Chemical Physics, 2011

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Feasibility of density functional methods to predict dielectric properties of polymers

The Journal of Chemical Physics, 2008

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Surface reactivities of (111), (100), and (110) planes of c-BN: A quantum mechanical approach

Diamond and Related Materials, 2007

Surface reactivities of the three low-index planes (111), (100), and (110) of cubic boron nitride... more Surface reactivities of the three low-index planes (111), (100), and (110) of cubic boron nitride were theoretically investigated using density functional theory under periodic boundary conditions. Surface energies for non-terminated (bulk vs. optimized structure) and H-terminated (optimized structure) surfaces were calculated. The optimized structure is identical to the local low-energy structure closest to the initial bulk geometry. The adsorption process

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Ab initio model study on a water molecule between graphite layers

Carbon, 2003

Interactions between a water molecule and one- and two-layer graphite were calculated by ab initi... more Interactions between a water molecule and one- and two-layer graphite were calculated by ab initio Hartree–Fock (HF) method. Eclipsed coronene dimer (C24H12)2 was used as the two-layer graphite model, to study the behavior of a water molecule in the pressure between two graphite layers. Three one-layer models, C16H10, C42H16, and C80H22, were used as reference to investigate the influence of

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Practical Adhesion of Siliconized Release Liners

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Cluster Models for Calcite Surfaces:  Ab Initio Quantum Chemical Studies

The Journal of Physical Chemistry B, 1999

... Chapter 3. (12) Beck, KM; McCarthy, MI; Hess, WP J. Electron. Mater.1997, 26, 1335. [CrossRef... more ... Chapter 3. (12) Beck, KM; McCarthy, MI; Hess, WP J. Electron. Mater.1997, 26, 1335. [CrossRef ... and Bonding Relationships. Adri n Villegas-Jim nez, Alfonso Mucci and Michael A. Whitehead. Langmuir 2009 25 (12), 6813-6824. ...

Bookmarks Related papers MentionsView impact

Research paper thumbnail of MP2 Study on Water Adsorption on Cluster Models of Cu(111)

The Journal of Physical Chemistry B, 2004

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Ab Initio Studies on Nanoscale Friction between Fluorinated Diamond Surfaces:  Effect of Model Size and Level of Theory

The Journal of Physical Chemistry B, 2006

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Ab Initio Study of Interlayer Interaction of Graphite:  Benzene−Coronene and Coronene Dimer Two-layer Models

The Journal of Physical Chemistry B, 2001

A study was made of a series of one-layer and two-layer models of graphite surface and especially... more A study was made of a series of one-layer and two-layer models of graphite surface and especially of interactions in the two-layer models. Seven one-layer models, of increasing size up to seven rings, in the C6n2H6n series were calculated for reference purposes with the Hartree−Fock method. Four two-layer models with different stacking sequences (AA, ABAB, and ABCABC) were studied with second-order Moller−Plesset perturbation method using basis set 6-31G*, and one model (ABAB) was also studied with 6-311G* and 6-311G** basis sets. Properties such as charge distribution and density of energy states were compared for the different models. Optimal interlayer distance for (C24H12)2 with MP2 method and 6-31G* basis was 3.41 A and for the three C24H12−C6H6 models of different stacking sequence about 3.5 A, which agrees fairly well with the experimental value of 3.35 A. The BSSE corrected MP2 interaction energy for (C24H12)2 was −78.1 kJ/mol, whereas interaction energies for the three C24H12−C6H6 models were in ...

Bookmarks Related papers MentionsView impact

Research paper thumbnail of A density functional study on dielectric properties of acrylic acid grafted polypropylene

The Journal of Chemical Physics, 2011

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Feasibility of density functional methods to predict dielectric properties of polymers

The Journal of Chemical Physics, 2008

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Surface reactivities of (111), (100), and (110) planes of c-BN: A quantum mechanical approach

Diamond and Related Materials, 2007

Surface reactivities of the three low-index planes (111), (100), and (110) of cubic boron nitride... more Surface reactivities of the three low-index planes (111), (100), and (110) of cubic boron nitride were theoretically investigated using density functional theory under periodic boundary conditions. Surface energies for non-terminated (bulk vs. optimized structure) and H-terminated (optimized structure) surfaces were calculated. The optimized structure is identical to the local low-energy structure closest to the initial bulk geometry. The adsorption process

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Ab initio model study on a water molecule between graphite layers

Carbon, 2003

Interactions between a water molecule and one- and two-layer graphite were calculated by ab initi... more Interactions between a water molecule and one- and two-layer graphite were calculated by ab initio Hartree–Fock (HF) method. Eclipsed coronene dimer (C24H12)2 was used as the two-layer graphite model, to study the behavior of a water molecule in the pressure between two graphite layers. Three one-layer models, C16H10, C42H16, and C80H22, were used as reference to investigate the influence of

Bookmarks Related papers MentionsView impact