Gunnar Karlström

Sökresultat

• 2019

  Structure and spectrum of the hydrated electron. A combined quantum chemical statistical mechanical simulation

  Hermida-Ramon, J. M., Öhrn, A. & Karlström, G., 2019, I: Journal of Molecular Liquids. 292, Oct, 111300.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Electron Particle 100%
  • Spectra 100%
  • Electron 100%
  • Water 100%
  • Water Type 62%
• 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 maj 10, I: Journal of Chemical Theory and Computation. 12, 5, s. 2298-2311 14 s.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Models 100%
  • Density 100%
  • Error 33%
  • Electrostatic Potential 33%
  • Illustrates 33%
• 2014

  Dielectric response from lattices of dipoles with fixed orientation.

  Thuresson, A. & Karlström, G., 2014, I: Journal of Chemical Physics. 141, 23, 234505.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Needle 100%
  • Cubic Lattice 100%
• 2011

  A unified treatment of polar solvation using electrostatic fluctuations

  Stenhammar, J., Linse, P. & Karlström, G., 2011, I: Chemical Physics Letters. 501, 4-6, s. 364-368

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Probability Distribution 100%
  • Sphere 100%
  • Gibbs Free Energy 100%
  • Dielectric Material 60%
  • Procedure 20%

• Calculation of the Molecular and Atomic Properties of Selected Anions in Water.

  Holt, A., Karlström, G. & Hermida-Ramón, J. M., 2011, I: The Journal of Physical Chemistry Part B. 115, 5, s. 1098-1104

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Water Type 100%
  • Polarizability 100%
  • Molecular Property 100%
  • Water 100%
  • Particle Size 50%

• Dipolar Order in Molecular Fluids: I. Toward an Understanding

  Karlström, G. & Linse, P., 2011, I: Journal of Statistical Physics. 145, 2, s. 410-417

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Procedure 100%
  • Dielectric Material 100%
  • Permittivity 100%
  • Monte Carlo Method 100%
  • Distance 100%

• Dipolar Order in Molecular Fluids: II. Molecular Influence

  Linse, P. & Karlström, G., 2011, I: Journal of Statistical Physics. 145, 2, s. 418-440

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Fluid 100%
  • Symmetry 50%
  • Shapes 50%
  • Molecular Dynamics 50%
  • Electrostatics 50%

• Increasing thermoelectric performance using coherent transport

  Karlström, O., Linke, H., Karlström, G. & Wacker, A., 2011, I: Physical Review B (Condensed Matter and Materials Physics). 84, 11, 113415.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  Fil

  • Performance 100%
  • Electron 100%
  • Quantum Dot 100%
  • Thermoelectrics 100%
  • Zeros 50%
  316 Nedladdningar (Pure)

• Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions

  Stenhammar, J., Karlström, G. & Linse, P., 2011, I: Journal of Chemical Theory and Computation. 7, 12, s. 4165-4174

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  Fil

  • Fluid 100%
  • Anisotropy 100%
  • Dielectric Material 100%
  • Solvation 66%
  • Cell Geometry 50%
  187 Nedladdningar (Pure)
• 2010

  A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.

  Holt, A., Boström, J., Karlström, G. & Lindh, R., 2010, I: Journal of Computational Chemistry. 31, 8, s. 1583-1591

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Polarizability 100%
  • Quadrupole 100%
  • Møller-Plesset Perturbation Theory 40%
  • Quadrupole Moment 40%
  • Energy 20%

• 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, I: The Journal of Physical Chemistry Part B. 114, 42, s. 13372-13380

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Calculation 100%
  • Spheres 100%
  • Fluid 100%
  • Sphere 100%
  • Correlation 33%

• Bulk simulation of polar liquids in spherical symmetry.

  Stenhammar, J., Linse, P. & Karlström, G., 2010, I: Journal of Chemical Physics. 132, 10, 104507.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  Fil

  • Liquid 100%
  • Dielectric Material 100%
  • Dielectrics 100%
  • Spherical Symmetry 100%
  • Particle 60%
  188 Nedladdningar (Pure)

• On the mechanism of dissolution of cellulose

  Lindman, B., Karlström, G. & Stigsson, L., 2010, I: Journal of Molecular Liquids. 156, 1, s. 76-81

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Water 100%
  • Cellulose 100%
  • Solvent 33%
  • Oxide Compound 33%
  • Hydrogen Bonding 33%

• Retardation effects breaking long-range orientational ordering in dipolar fluids.

  Karlström, G. & Linse, P., 2010, I: Journal of Chemical Physics. 132, 5, 054505.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Long Range 100%
  • Fluid 100%
  • Ordering 100%
  • Dipole-Dipole Interaction 50%
  • Sphere 25%

• 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, I: Journal of Chemical Physics. 132, 8, 084508.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Correlation 100%
  • Ion 100%
  • Solvent 100%
  • Permittivity 100%
  • Dielectrics 100%
• 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, I: Chemical Physics. 359, 1-3, s. 118-125

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Electronic Transition 100%
  • Solvent Effect 100%
  • Models 100%
  • Electronics 100%
  • Peroxide 100%

• Electric multipole moment fluctuations in polar liquids.

  Stenhammar, J., Linse, P., Malmqvist, P.-Å. & Karlström, G., 2009, I: Journal of Chemical Physics. 130, 12, 124521.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  Fil

  • Liquid 100%
  • Dielectric Material 60%
  • Gibbs Free Energy 60%
  • Particle Size 20%
  • Computer Simulation 20%
  280 Nedladdningar (Pure)

• Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization

  Holt, A. & Karlström, G., 2009, I: International Journal of Quantum Chemistry. 109, 6, s. 1255-1266

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Energy 100%
  • Intermolecular Force 100%

• Nondielectric long-range solvation of polar liquids in cubic symmetry

  Stenhammar, J., Linse, P. & Karlström, G., 2009, I: Journal of Chemical Physics. 131, 16, 164507.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  Fil

  • Symmetry 100%
  • Procedure 100%
  • Liquid 100%
  • Solvation 100%
  • Cubic Symmetry 100%
  211 Nedladdningar (Pure)

• Nonionic polymers and surfactants: Temperature anomalies revisited

  Lindman, B. & Karlström, G., 2009, I: Comptes Rendus. Chimie. 12, 1-2, s. 121-128

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Temperature 100%
  • Polymers 100%
  • Surface Active Agent 100%
  • Observation 100%
  • Surfactant 100%

• The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals

  Holt, A., Karlström, G. & Roos, B., 2009, I: International Journal of Quantum Chemistry. 109, 3, s. 618-628

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Metal 100%
  • Capacitance 100%
  • Chemical Bonding 100%
  • Chemical Bond 100%
  • Molecule 50%
• 2008

  Accuracy of typical approximations in classical models of intermolecular polarization

  Söderhjelm, P., Öhrn, A., Ryde, U. & Karlström, G., 2008, I: Journal of Chemical Physics. 128, 1, 014102.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  Öppen tillgång

  Fil

  • Models 100%
  • Accuracy 100%
  • Model 100%
  • Approximation 100%
  • Molecular Mechanics 100%
  36 Nedladdningar (Pure)

• An intramolecular induction correction model of the molecular dipole moment.

  Holt, A. & Karlström, G., 2008, I: Journal of Computational Chemistry. 29, 7, s. 1084-1091

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Model 100%
  • Correction 100%
  • Molecular Dipole Moment 100%
  • Dipole Moment 100%
  • Models 100%

• Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.

  Holt, A. & Karlström, G., 2008, I: Journal of Computational Chemistry. 29, 12, s. 2033-2038

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Polarizability 100%
  • Quadrupole 100%
  • Quadrupole Moment 100%
  • Inclusions 100%
  • Fields 100%

• Induction correction model for rotation of two or three dihedral angles.

  Holt, A. & Karlström, G., 2008, I: Journal of Computational Chemistry. 29, 12, s. 1905-1911

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Models 100%
  • Dihedral Angle 100%
  • Calculate 100%
  • Field Model 20%
  • Model System 20%
• 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, I: Journal of Computational Chemistry. 28, 6, s. 1083-1090

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  Öppen tillgång

  Fil

  • Procedure 100%
  • Polarizability 100%
  • Molecule 25%
  • Electrostatic Interaction 25%
  • Electric Field 25%
  34 Nedladdningar (Pure)

• Formation of ferroelectric domains observed in simulation of droplets of dipolar particles

  Karlström, G., 2007, I: The Journal of Physical Chemistry Part B. 111, 36, s. 10745-10758

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Particle 100%
  • Droplet 100%
  • Ferroelectric Material 100%
  • Long Range 50%
  • Thermal Energy 50%

• Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution

  Öhrn, A. & Karlström, G., 2007, I: Theoretical Chemistry Accounts. 117, 3, s. 441-449

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Aqueous Solution 100%
  • Monte Carlo Method 100%
  • Electronic Transition 100%
  • Hybrid 100%
  • Solvent 100%

• Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles

  Öhrn, A. & Karlström, G., 2007, I: Journal of Chemical Theory and Computation. 3, 6, s. 1993-2001

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Ion 100%
  • Quadrupole 100%
  • Solvation 100%
  • Quinone 100%
  • Models 80%

• Planar or nonplanar: What is the structure of urea in aqueous solution?

  Hermida-Ramon, J. M., Öhrn, A. & Karlström, G., 2007, I: The Journal of Physical Chemistry Part B. 111, 39, s. 11511-11515

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Aqueous Solution 100%
  • Urea 100%
  • Energy 50%
  • Protein 16%
  • Solvation 16%

• Simulations of the absorption and fluorescence of indole in aqueous solution and at a nonpolar/polar interface

  Öhrn, A. & Karlström, G., 2007, I: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 111, 42, s. 10468-10477

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Solvent 100%
  • Fluorescence 100%
  • Solution 100%
  • Aqueous Solution 100%
  • Indole 100%

• The charge capacity of the chemical bond

  Holt, A., Karlström, G. & Lindh, R., 2007, I: Chemical Physics Letters. 436, 1-3, s. 297-301

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Chemical Bonding 100%

• Theoretical predictions of the coordination of water to the polar headgroup of dimethyldodecylamine-N-oxide

  Öhrn, A. & Karlström, G., 2007, I: ChemPhysChem. 8, 4, s. 523-525

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review
• 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, I: Molecular Physics. 104, 19, s. 3087-3099

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Models 100%
  • Solute 100%
  • Solvent 100%
  • Static Electricity 100%
  • Formaldehyde 100%

• Combined quantum chemical statistical mechanical simulations of Mg2+, Ca2+ and Sr2+ in water

  Tofteberg, T., Öhrn, A. & Karlström, G., 2006, I: Chemical Physics Letters. 429, 4-6, s. 436-439

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Water Type 100%
  • Ion 100%
  • Concentration 50%
  • Monoatomic Dication 50%
  • Periodic System 50%

• Comparison of overlap-based models for approximating the exchange-repulsion energy

  Söderhjelm, P., Karlström, G. & Ryde, U., 2006, I: Journal of Chemical Physics. 124, 24, 244101.

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  Öppen tillgång

  Fil

  • Energy Engineering 100%
  • Models 100%
  • Density 100%
  • Energy 100%
  • Independent Variables 100%
  85 Nedladdningar (Pure)

• pi* -> n fluorescence transition in formaldehyde in aqueous solution: A combined quantum chemical statistical mechanical study

  Öhrn, A. & Karlström, G., 2006, I: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 110, 5, s. 1934-1942

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Solvent 100%
  • Fluorescence 100%
  • Aqueous Solution 100%
  • Formaldehyde 100%
  • Static Electricity 14%
• 2005

  Intermolecular vibrations of the water trimer, a matrix isolation study

  Ceponkus, J., Karlström, G. & Nelander, B., 2005, I: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 109, 35, s. 7859-7864

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Water Type 100%
  • Vibration 100%
  • Tetramer 100%
  • Matrix Isolation 100%
  • Concentration 66%

• On the solvation of ions in small water droplets

  Hagberg, D., Brdarski, S. & Karlström, G., 2005, I: The Journal of Physical Chemistry Part B. 109, 9, s. 4111-4117

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Water 100%
  • Droplet 100%
  • Solvation 100%
  • Water Type 100%
  • Ion 100%

• The coordination of uranyl in water: A combined quantum chemical and molecular simulation study

  Hagberg, D., Karlström, G., Roos, B. & Gagliardi, L., 2005, I: Journal of the American Chemical Society. 127, 41, s. 14250-14256

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Water Type 100%
  • Dynamics 66%
  • Solvation 66%
  • Ion 37%
  • Energy 33%
• 2004

  A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl-

  Öhrn, A. & Karlström, G., 2004, I: The Journal of Physical Chemistry Part B. 108, 24, s. 8452-8459

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Energy 100%
  • Ion 100%
  • Chloride Ion 100%
  • Energy Engineering 100%
  • Sodium 100%

• Local properties of quantum chemical systems: The LoProp approach

  Gagliardi, L., Lindh, R. & Karlström, G., 2004, I: Journal of Chemical Physics. 121, 10, s. 4494-4500

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Procedure 100%
  • Carbon 25%
  • Polarizability 25%
  • Hydrogen 25%
  • Alkane 25%

• Study of the hydronium ion in water. A combined quantum chemical and statistical mechanical treatment

  Hermida-Ramon, J. M. & Karlström, G., 2004, I: Journal of molecular structure. Theochem. 712, 1-3, s. 167-173

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Water Type 100%
  • Ion 100%
  • Molecule 57%
  • Procedure 14%
  • Hydrogen Atom 14%
• 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, I: Journal of Computational Chemistry. 24, 2, s. 161-176

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Water Type 100%
  • Force Field 100%
  • Energy 50%
  • Molecule 50%
  • Charge Distribution 50%

• 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, I: Computational Materials Science. 28, 2, s. 222-239

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Procedure 100%
  • Computational Chemistry 100%
  • Electronic State 100%
  • Electronic Structure 100%
  • Electronics 100%

• 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, I: Physical Chemistry Chemical Physics. 5, 15, s. 3238-3246

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Molecule 100%
  • Ion 100%
  • Polar Solvent 100%
  • Particle 100%
  • Solvent 100%

• On the influence of the basis set superposition error on calculated vibrational frequencies

  Hermida-Ramón, J. M., Karlström, G. & Nelander, B., 2003, I: Theoretical Chemistry Accounts. 110, 3, s. 190-195

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Error 100%
  • Superposition 100%

• Study of the hydroxyl ion in water. A combined quantum chemical and statistical mechanical treatment.

  Hermida-Ramon, J. M. & Karlström, G., 2003, I: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 107, 26, s. 5217-5222

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Water Type 100%
  • Ion 100%
  • Hydroxyl 100%
  • Molecule 50%
  • Procedure 16%

• The water-hydroxyl radical complex: A matrix isolation study.

  Engdahl, A., Karlström, G. & Nelander, B., 2003, I: Journal of Chemical Physics. 118, 17, s. 7797-7802

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Water Type 100%
  • Matrix Isolation 100%
  • Hydroxyl Radical 100%
  • Molecule 33%
  • Argon 33%
• 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, I: The Journal of Physical Chemistry Part B. 106, 28, s. 7115-7120

  Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

  • Procedure 100%
  • Analytical Method 100%
  • Condensed Phase 100%
  • Water 100%
  • Water Type 66%