Research output per year
Research output per year
- 1 - 50 out of 61 results
Search results
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2019
Structure and spectrum of the hydrated electron. A combined quantum chemical statistical mechanical simulation
Hermida-Ramon, J. M., Öhrn, A. & Karlström, G., 2019, In: Journal of Molecular Liquids. 292, Oct, 111300.Research output: Contribution to journal › Article › peer-review
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2016
Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. the Model
Öhrn, A., Hermida-Ramon, J. M. & Karlström, G., 2016 May 10, In: Journal of Chemical Theory and Computation. 12, 5, p. 2298-2311 14 p.Research output: Contribution to journal › Article › peer-review
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2014
Dielectric response from lattices of dipoles with fixed orientation.
Thuresson, A. & Karlström, G., 2014, In: Journal of Chemical Physics. 141, 23, 234505.Research output: Contribution to journal › Article › peer-review
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2011
A unified treatment of polar solvation using electrostatic fluctuations
Stenhammar, J., Linse, P. & Karlström, G., 2011, In: Chemical Physics Letters. 501, 4-6, p. 364-368Research output: Contribution to journal › Article › peer-review
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Calculation of the Molecular and Atomic Properties of Selected Anions in Water.
Holt, A., Karlström, G. & Hermida-Ramón, J. M., 2011, In: The Journal of Physical Chemistry Part B. 115, 5, p. 1098-1104Research output: Contribution to journal › Article › peer-review
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Dipolar Order in Molecular Fluids: I. Toward an Understanding
Karlström, G. & Linse, P., 2011, In: Journal of Statistical Physics. 145, 2, p. 410-417Research output: Contribution to journal › Article › peer-review
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Dipolar Order in Molecular Fluids: II. Molecular Influence
Linse, P. & Karlström, G., 2011, In: Journal of Statistical Physics. 145, 2, p. 418-440Research output: Contribution to journal › Article › peer-review
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Increasing thermoelectric performance using coherent transport
Karlström, O., Linke, H., Karlström, G. & Wacker, A., 2011, In: Physical Review B (Condensed Matter and Materials Physics). 84, 11, 113415.Research output: Contribution to journal › Article › peer-review
File304 Downloads (Pure) -
Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions
Stenhammar, J., Karlström, G. & Linse, P., 2011, In: Journal of Chemical Theory and Computation. 7, 12, p. 4165-4174Research output: Contribution to journal › Article › peer-review
File184 Downloads (Pure) -
2010
A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.
Holt, A., Boström, J., Karlström, G. & Lindh, R., 2010, In: Journal of Computational Chemistry. 31, 8, p. 1583-1591Research output: Contribution to journal › Article › peer-review
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An exact calculation of the van der Waals interaction between two spheres of classical dipolar fluid.
Stenhammar, J., Linse, P., Wennerström, H. & Karlström, G., 2010, In: The Journal of Physical Chemistry Part B. 114, 42, p. 13372-13380Research output: Contribution to journal › Article › peer-review
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Bulk simulation of polar liquids in spherical symmetry.
Stenhammar, J., Linse, P. & Karlström, G., 2010, In: Journal of Chemical Physics. 132, 10, 104507.Research output: Contribution to journal › Article › peer-review
File183 Downloads (Pure) -
On the mechanism of dissolution of cellulose
Lindman, B., Karlström, G. & Stigsson, L., 2010, In: Journal of Molecular Liquids. 156, 1, p. 76-81Research output: Contribution to journal › Article › peer-review
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Retardation effects breaking long-range orientational ordering in dipolar fluids.
Karlström, G. & Linse, P., 2010, In: Journal of Chemical Physics. 132, 5, 054505.Research output: Contribution to journal › Article › peer-review
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Two-center potential correlations and its use to determine effective ion-ion interactions and dielectric permittivities in dipolar solvents
Karlström, G., Linse, P. & Woodward, C. E., 2010, In: Journal of Chemical Physics. 132, 8, 084508.Research output: Contribution to journal › Article › peer-review
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2009
Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model
Manuel Hermida-Ramon, J., Öhrn, A. & Karlström, G., 2009, In: Chemical Physics. 359, 1-3, p. 118-125Research output: Contribution to journal › Article › peer-review
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Electric multipole moment fluctuations in polar liquids.
Stenhammar, J., Linse, P., Malmqvist, P.-Å. & Karlström, G., 2009, In: Journal of Chemical Physics. 130, 12, 124521.Research output: Contribution to journal › Article › peer-review
File272 Downloads (Pure) -
Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization
Holt, A. & Karlström, G., 2009, In: International Journal of Quantum Chemistry. 109, 6, p. 1255-1266Research output: Contribution to journal › Article › peer-review
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Nondielectric long-range solvation of polar liquids in cubic symmetry
Stenhammar, J., Linse, P. & Karlström, G., 2009, In: Journal of Chemical Physics. 131, 16, 164507.Research output: Contribution to journal › Article › peer-review
File204 Downloads (Pure) -
Nonionic polymers and surfactants: Temperature anomalies revisited
Lindman, B. & Karlström, G., 2009, In: Comptes Rendus. Chimie. 12, 1-2, p. 121-128Research output: Contribution to journal › Article › peer-review
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The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals
Holt, A., Karlström, G. & Roos, B., 2009, In: International Journal of Quantum Chemistry. 109, 3, p. 618-628Research output: Contribution to journal › Article › peer-review
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2008
Accuracy of typical approximations in classical models of intermolecular polarization
Söderhjelm, P., Öhrn, A., Ryde, U. & Karlström, G., 2008, In: Journal of Chemical Physics. 128, 1, 014102.Research output: Contribution to journal › Article › peer-review
Open AccessFile33 Downloads (Pure) -
An intramolecular induction correction model of the molecular dipole moment.
Holt, A. & Karlström, G., 2008, In: Journal of Computational Chemistry. 29, 7, p. 1084-1091Research output: Contribution to journal › Article › peer-review
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Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.
Holt, A. & Karlström, G., 2008, In: Journal of Computational Chemistry. 29, 12, p. 2033-2038Research output: Contribution to journal › Article › peer-review
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Induction correction model for rotation of two or three dihedral angles.
Holt, A. & Karlström, G., 2008, In: Journal of Computational Chemistry. 29, 12, p. 1905-1911Research output: Contribution to journal › Article › peer-review
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2007
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
Söderhjelm, P., Krogh, J. W., Karlström, G., Ryde, U. & Lindh, R., 2007, In: Journal of Computational Chemistry. 28, 6, p. 1083-1090Research output: Contribution to journal › Article › peer-review
Open AccessFile32 Downloads (Pure) -
Formation of ferroelectric domains observed in simulation of droplets of dipolar particles
Karlström, G., 2007, In: The Journal of Physical Chemistry Part B. 111, 36, p. 10745-10758Research output: Contribution to journal › Article › peer-review
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Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution
Öhrn, A. & Karlström, G., 2007, In: Theoretical Chemistry Accounts. 117, 3, p. 441-449Research output: Contribution to journal › Article › peer-review
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Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles
Öhrn, A. & Karlström, G., 2007, In: Journal of Chemical Theory and Computation. 3, 6, p. 1993-2001Research output: Contribution to journal › Article › peer-review
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Planar or nonplanar: What is the structure of urea in aqueous solution?
Hermida-Ramon, J. M., Öhrn, A. & Karlström, G., 2007, In: The Journal of Physical Chemistry Part B. 111, 39, p. 11511-11515Research output: Contribution to journal › Article › peer-review
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Simulations of the absorption and fluorescence of indole in aqueous solution and at a nonpolar/polar interface
Öhrn, A. & Karlström, G., 2007, In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 111, 42, p. 10468-10477Research output: Contribution to journal › Article › peer-review
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The charge capacity of the chemical bond
Holt, A., Karlström, G. & Lindh, R., 2007, In: Chemical Physics Letters. 436, 1-3, p. 297-301Research output: Contribution to journal › Article › peer-review
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Theoretical predictions of the coordination of water to the polar headgroup of dimethyldodecylamine-N-oxide
Öhrn, A. & Karlström, G., 2007, In: ChemPhysChem. 8, 4, p. 523-525Research output: Contribution to journal › Article › peer-review
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2006
A theoretical study of the solvent shift to the n -> pi* transition in formaldehyde with an effective discrete quantum chemical solvent model including non-electrostatic perturbation
Öhrn, A. & Karlström, G., 2006, In: Molecular Physics. 104, 19, p. 3087-3099Research output: Contribution to journal › Article › peer-review
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Combined quantum chemical statistical mechanical simulations of Mg2+, Ca2+ and Sr2+ in water
Tofteberg, T., Öhrn, A. & Karlström, G., 2006, In: Chemical Physics Letters. 429, 4-6, p. 436-439Research output: Contribution to journal › Article › peer-review
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Comparison of overlap-based models for approximating the exchange-repulsion energy
Söderhjelm, P., Karlström, G. & Ryde, U., 2006, In: Journal of Chemical Physics. 124, 24, 244101.Research output: Contribution to journal › Article › peer-review
Open AccessFile79 Downloads (Pure) -
pi* -> n fluorescence transition in formaldehyde in aqueous solution: A combined quantum chemical statistical mechanical study
Öhrn, A. & Karlström, G., 2006, In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 110, 5, p. 1934-1942Research output: Contribution to journal › Article › peer-review
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2005
Intermolecular vibrations of the water trimer, a matrix isolation study
Ceponkus, J., Karlström, G. & Nelander, B., 2005, In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 109, 35, p. 7859-7864Research output: Contribution to journal › Article › peer-review
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On the solvation of ions in small water droplets
Hagberg, D., Brdarski, S. & Karlström, G., 2005, In: The Journal of Physical Chemistry Part B. 109, 9, p. 4111-4117Research output: Contribution to journal › Article › peer-review
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The coordination of uranyl in water: A combined quantum chemical and molecular simulation study
Hagberg, D., Karlström, G., Roos, B. & Gagliardi, L., 2005, In: Journal of the American Chemical Society. 127, 41, p. 14250-14256Research output: Contribution to journal › Article › peer-review
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2004
A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl-
Öhrn, A. & Karlström, G., 2004, In: The Journal of Physical Chemistry Part B. 108, 24, p. 8452-8459Research output: Contribution to journal › Article › peer-review
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Local properties of quantum chemical systems: The LoProp approach
Gagliardi, L., Lindh, R. & Karlström, G., 2004, In: Journal of Chemical Physics. 121, 10, p. 4494-4500Research output: Contribution to journal › Article › peer-review
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Study of the hydronium ion in water. A combined quantum chemical and statistical mechanical treatment
Hermida-Ramon, J. M. & Karlström, G., 2004, In: Journal of molecular structure. Theochem. 712, 1-3, p. 167-173Research output: Contribution to journal › Article › peer-review
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2003
Inter- and intramolecular potential for the N-formylglycinamide-water system. A comparison between theoretical modeling and empirical force fields
Hermida-Ramon, J. M., Brdarski, S., Karlström, G. & Berg, U., 2003, In: Journal of Computational Chemistry. 24, 2, p. 161-176Research output: Contribution to journal › Article › peer-review
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Molcas: a program package for computational chemistry.
Karlström, G., Lindh, R., Malmqvist, P.-Å., Roos, B., Ryde, U., Veryazov, V., Widmark, P.-O., Cossi, M., Schimmelpfennig, B., Neogrady, P. & Seijo, L., 2003, In: Computational Materials Science. 28, 2, p. 222-239Research output: Contribution to journal › Article › peer-review
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On the effective interaction between an ion and a hydrophobic particle in polar solvents. A step towards an understanding of the hofmeister effect?
Karlström, G., 2003, In: Physical Chemistry Chemical Physics. 5, 15, p. 3238-3246Research output: Contribution to journal › Article › peer-review
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On the influence of the basis set superposition error on calculated vibrational frequencies
Hermida-Ramón, J. M., Karlström, G. & Nelander, B., 2003, In: Theoretical Chemistry Accounts. 110, 3, p. 190-195Research output: Contribution to journal › Article › peer-review
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Study of the hydroxyl ion in water. A combined quantum chemical and statistical mechanical treatment.
Hermida-Ramon, J. M. & Karlström, G., 2003, In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 107, 26, p. 5217-5222Research output: Contribution to journal › Article › peer-review
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The water-hydroxyl radical complex: A matrix isolation study.
Engdahl, A., Karlström, G. & Nelander, B., 2003, In: Journal of Chemical Physics. 118, 17, p. 7797-7802Research output: Contribution to journal › Article › peer-review
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2002
Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles
Hermida-Ramon, J., Karlström, G. & Lindh, R., 2002, In: The Journal of Physical Chemistry Part B. 106, 28, p. 7115-7120Research output: Contribution to journal › Article › peer-review