G. Karlström

发表

Molcas: a program package for computational chemistry.

B. Roos, P. Malmqvist, R. Lindh, 2003 .

Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations.

O Engkvist, P. Åstrand, O. Engkvist, 2000, Chemical reviews.

Molecular dynamics study of water adopting a potential function with explicit atomic dipole moments and anisotropic polarizabilities

Gunnar Karlström, Per Linse, Per-Olof Åstrand, 1995 .

An Extended Ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet Ortho-, Meta-, and Para-Benzynes

Anders Bernhardsson, R. Lindh, Timothy J. Lee, 1995 .

Prototropic charge migration in water. Part 2.—Interpretation of nuclear magnetic resonance and conductivity data in terms of model mechanisms

G. Karlström, B. Halle, 1983 .

ON THE USE OF A HESSIAN MODEL FUNCTION IN MOLECULAR GEOMETRY OPTIMIZATIONS

Roland Lindh, Gunnar Karlström, Per-Åke Malmqvist, 1995 .

Proton relaxation enhancement (PRE) in biochemistry: A critical survey

D. Burton, R. Dwek, G. Karlström, 1979 .

Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions

G. Karlström, P. Linse, Joakim Stenhammar, 2011, Journal of chemical theory and computation.

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

G. Karlström, P. Linse, Joakim Stenhammar, 2009, The Journal of chemical physics.

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

G. Karlström, P. Linse, 2010, The Journal of chemical physics.

Ground-state dipole polarizability of lithium hydride. Accurate SCF and CAS SCF calculations

B. Roos, G. Karlström, A. J. Sadlej, 1982 .

Molecular quadrupole moments

G. Karlström, K. Wolinski, A. J. Sadlej, 1991 .

Multiconfigurational SCF and Cl calculations on CH2O2. An intermediate in the ozonolysis ethylene

G. Karlström, B. Jönsson, S. Engström, 1979 .

Multiconfiguration SCF and CI calculations on the open and closed forms of the ozone molecule

G. Karlström, B. Jönsson, S. Engström, 1978 .

Thermal gelation of nonionic cellulose ethers and ionic surfactants in water

Anders Carlsson, Gunnar Karlström, Björn Lindman, 1990 .

Nonionic polymers and surfactants: Temperature anomalies revisited

G. Karlström, B. Lindman, 2009 .

Polysaccharide–Surfactant Systems: Interactions, Phase Diagrams, and Novel Gels

G. Karlström, Kewei Zhang, B. Lindman, 1993 .

Interaction between ethyl(hydroxyethyl)cellulose and sodium dodecyl sulphate in aqueous solution

G. Karlström, B. Lindman, A. Carlsson, 1988 .

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

G. Karlström, J. M. Hermida-Ramón, A. Öhrn, 2019, Journal of Molecular Liquids.

Ab initio molecular orbital calculations on the water-carbon dioxide system. The reaction hydroxide(1-) ion + carbon dioxide .fwdarw. bicarbonate(1-) ion

G. Karlström, H. Wennerström, B. Jönsson, 1978 .

On the origin of the solution behaviour of ethyleneoxide containing polymers

G. Karlström, 2000 .

Tetramethylene: A CASPT2 study

R. Lindh, G. Karlström, N. Moriarty, 1998 .

Geometry optimization of a water molecule in water. A combined quantum chemical and statistical mechanical treatment

G. Karlström, N. Moriarty, 1997 .

The determination of molecular-motion parameters from proton-relaxation-enhancement measurements in a number of Gd(III) - antibody-fragment complexes. A comparative study.

D. Burton, R. Dwek, S. Wain-Hobson, 1977, European journal of biochemistry.

An ab initio study of aqueous Fe2+–Fe3+ electron transfer

P. Malmqvist, G. Karlström, 1992 .

Ab initio molecular orbital study of linear and bifurcated hydrogen-bonded complexes between H2CO and H2S

G. Karlström, 1980 .

The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level

Jonna C. Stålring, R. Lindh, M. Schütz, 2002 .

An exact calculation of the van der Waals interaction between two spheres of classical dipolar fluid.

G. Karlström, H. Wennerström, P. Linse, 2010, The journal of physical chemistry. B.

Difficulties in determining accurate molecular motion parameters from proton relaxation enhancement measurements as illustrated by the immunoglobulin G-Gd(III) system.

D. Burton, R. Dwek, S. Wain-Hobson, 1976, European journal of biochemistry.

Theoretical study of intermolecular potential energy surface for HCl dimer: Example of nonspherical atom–atom exchange repulsion interaction

O. Engkvist, G. Karlström, J. M. Hermida-Ramón, 1998 .

The coordination of uranyl in water: a combined quantum chemical and molecular simulation study.

B. Roos, D. Hagberg, G. Karlström, 2005, Journal of the American Chemical Society.

A novel approach to water proton relaxation in paramagnetic ion-macromolecule complexes.

D. Burton, R. Dwek, G. Karlström, 1977, Biochemistry.

A CASSCF study on the lowest ???* excitation of urocanic acid

A. Lahti, G. Karlström, M. Hotokka, 1999 .

Ab initio molecular orbital calculations on the water-carbon dioxide system. Reaction pathway for water + carbon dioxide .fwdarw. carbonic acid

B. Roos, G. Karlström, S. Forsén, 1977 .

Ab initio molecular orbital calculations on the water-carbon dioxide system: carbonic acid

G. Karlström, H. Wennerström, B. Jönsson, 1976 .

Dipolar Order in Molecular Fluids: II. Molecular Influence

G. Karlström, P. Linse, 2011 .

A unified treatment of polar solvation using electrostatic fluctuations

G. Karlström, P. Linse, Joakim Stenhammar, 2011 .

Nonionic polyhers and surfactants - some anomalies in temperature dependence and in interactions with ionic surfactants

M. Malmsten, G. Karlström, B. Lindman, 1990 .

Two-center potential correlations and its use to determine effective ion-ion interactions and dielectric permittivities in dipolar solvents.

G. Karlström, P. Linse, C. Woodward, 2010, The Journal of chemical physics.

Effects of different boundary conditions on the long-range structure of polar liquids

G. Karlström, P. Linse, Joakim Stenhammar, 2008 .

An explicit quantum chemical solvent model for strongly coupled solute–solvent systems in ground or excited state

G. Karlström, A. Öhrn, 2008 .

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

B. Roos, G. Karlström, A. Holt, 2009 .

Phase behavior of a system of nonionic polymer, ionic surfactant, and water

G. Karlström, Kewei Zhang, B. Lindman, 1992 .

Polymer-Surfactant Systems

G. Karlström, B. Lindman, 1990 .

On the effective interaction between an ion and a hydrophobic particle in polar solvents. A step towards an understanding of the Hofmeister effect

Gunnar Karlström, G. Karlström, 2003 .

Monte Carlo simulations of liquid and solid nitrogen based on an abinitio MO–LCAO–SCF–CI potential

G. Karlström, B. Jönsson, S. Romano, 1981 .

A Monte Carlo simulation study of the temperature dependence for the conformation distribution of 1,2-dimethoxyethane in water

O. Engkvist, G. Karlström, 1997 .

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

G. Karlström, T. Tofteberg, A. Öhrn, 2006 .

Properties of urea–water solvation calculated from a new ab initio polarizable intermolecular potential

P. Åstrand, A. Wallqvist, G. Karlström, 1991 .

A Matrix Isolation and ab Initio Study of the Hydrogen Peroxide Dimer

G. Karlström, A. Engdahl, B. Nelander, 2001 .

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

Gunnar Karlström, Bengt Nelander, G. Karlström, 2003 .

The optical absorption spectrum of the octahedral RhCl63− complex: Ab initio calculations of excitation energies and the effect of spin-orbit coupling

B. Roos, G. Karlström, C. Ribbing, 1998 .

Phase behavior of some nonionic polymers in nonaqueous solvents

G. Karlström, B. Lindman, A. Samii, 1990 .

On the demonstration of bicontinuous structures in microemulsions

David M. Anderson, G. Karlström, U. Olsson, 1989 .

On the mechanism of dissolution of cellulose

G. Karlström, B. Lindman, L. Stigsson, 2010 .

Driving forces for phase separation and partitioning in aqueous two-phase systems.

F. Tjerneld, C. Haynes, G. Karlström, 1998, Journal of chromatography. B, Biomedical sciences and applications.

Phase Behavior of Polymer-Surfactant Systems

G. Karlström, B. Lindman, L. Piculell, 1998 .

Lattice model calculations of interactions between proteins and surface grafted polymers with tethered affinity ligands.

G. Karlström, H. Johansson, 2001, Colloids and surfaces. B, Biointerfaces.

Aqueous Solutions of Nonionic Surfactants and Polymers

G. Karlström, B. Lindman, 1987 .

Local properties of quantum chemical systems: the LoProp approach.

Roland Lindh, Gunnar Karlström, Laura Gagliardi, 2004, The Journal of chemical physics.

A theoretical study of the solvent shift to the transition in formaldehyde with an effective discrete quantum chemical solvent model including non-electrostatic perturbation

G. Karlström, A. Öhrn, 2006 .

Quantum chemical calculations on the intramolecular hydrogen bond of cis-urocanic acid

A. Lahti, G. Karlström, M. Hotokka, 1998 .

A critical study of basis set effects and the use of approximate natural orbitals in SCF-CI calculations of molecular geometries and heats of reaction

G. Karlström, P. Siegbahn, B. Jönsson, 1978 .

Electrolyte dependent phase separation in aqueous mixtures of a polyelectrolyte and an ionic surfactant

G. Karlström, B. Lindman, K. Thalberg, 1991 .

On the origin of the gauche effect. A quantum chemical study of 1,2-difluoroethane

G. Karlström, Ola Engkvist, P.-O. Widmark, 1997 .

Sternheimer shielding in molecules

G. Karlström, H. Wennerström, B. Jönsson, 1977 .

A new method for approximate estimates of the dispersion interaction between two molecules

G. Karlström, 1980 .

Ab initio molecular orbital calculations on hydrogen- and non-hydrogen-bonded complexes. H2CO·H2O and H2CO·H2S

G. Karlström, B. Jönsson, M. Ahlström, 1979 .

Quantum-mechanical and statistical mechanical studies of the torsional barrier of H2O2 in aqueous solution

G. Karlström, B. Jönsson, S. Romano, 1984 .

On the Relation between Retention Indexes and the Interaction between the Solute and the Column in Gas-Liquid Chromatography

Ola Engkvist, Roland Lindh, Gunnar Karlström, 1996, J. Chem. Inf. Comput. Sci..

A bound HCl− species: an ab initio quantum-chemical study

P. Åstrand, G. Karlström, 1990 .

Electric field gradient of a water molecule in water. A combined quantum chemical and statistical mechanical treatment

G. Karlström, N. Moriarty, 1997 .

A multiconfigurational scf study of the transformation of methylene peroxide to dioxirane Intermediates in the ozonolysis of ethylene

B. Roos, G. Karlström, 1981 .

Intermolecular interaction energies between trimethylamine and benzene calculated using an ab initio SCF CI approximation

G. Karlström, A. Maliniak, 1988 .

Novel model for calculating the intermolecular part of the infrared spectrum for molecular complexes

P. Åstrand, G. Karlström, A. Engdahl, 1995 .

Basis set superposition effects on properties of interacting systems. Dipole moments and polarizabilities

G. Karlström, A. J. Sadlej, 1982 .

Ab initio molecular orbital calculations on the water-carbon dioxide system: Molecular complexes

G. Karlström, H. Wennerström, B. Jönsson, 1975 .

NONEMPIRICAL INTERMOLECULAR POTENTIALS FOR UREA-WATER SYSTEMS

P. Åstrand, A. Wallqvist, G. Karlström, 1994 .

Clouding of nonionic surfactants

G. Karlström, B. Lindman, B. Medronho, 2016 .

Phase behaviour of systems of a non-ionic surfactant and a non-ionic polymer in aqueous solution

G. Karlström, Kewei Zhang, B. Lindman, 1992 .

Intramolecular hydrogen bond. Ab initio MO calculations on the enol tautomer of malondialdehyde

B. Roos, G. Karlström, S. Forsén, 1975 .

Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model

G. Karlström, A. Öhrn, J. Hermida-Ramón, 2009 .

Temperature-induced phase partitioning of peptides in water solutions of ethylene oxide and propylene oxide random copolymers.

F. Tjerneld, G. Karlström, H. Johansson, 1997, Biochimica et biophysica acta.

Separation of amino acids and peptides by temperature induced phase partitioning. Theoretical model for partitioning and experimental data

F. Tjerneld, G. Karlström, H. Johansson, 1998 .

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

G. Karlström, A. Öhrn, 2007 .

An ab initio CASSCF study of the photolytical formation and decomposition of oxathiirane

B. Roos, L. Carlsen, G. Karlström, 1984 .

Polarizable force fields for flexible molecules

G. Karlström, A. Holt, Kandidatens navn, 2004 .

The water dimer interaction energy: Convergence to the basis set limit at the correlated level

Roland Lindh, Per-Olof Widmark, Gunnar Karlström, 1997 .

Intermolecular vibrations of the water trimer, a matrix isolation study.

G. Karlström, B. Nelander, J. Ceponkus, 2005, The journal of physical chemistry. A.

The extramolecular contributions to the photoelectron and soft x‐ray photon chemical shift in solid and liquid benzene

H. Ågren, G. Karlström, 1983 .

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

G. Karlström, A. Ohrn, J. Hermida-Ramón, 2007, Journal of Physical Chemistry B.

Prototropic charge migration in water. Part 1.—Rate constants in light and heavy water and in salt solution from oxygen-17 spin relaxation

Gunnar Karlström, G. Karlström, B. Halle, 1983 .

The CO2 complexes with HOO and HO in argon matrices

G. Karlström, T. Svensson, B. Nelander, 2001 .

Infrared Spectroscopic and ab Initio Study of HOOClO2

Anders Bernhardsson, G. Karlström, T. Svensson, 1999 .

On the solvation of ions in small water droplets.

D. Hagberg, G. Karlström, Steve Brdarski, 2005, The journal of physical chemistry. B.

A method to calculate the probability distribution for systems with large energy barriers

O. Engkvist, G. Karlström, 1996 .

Calculation of the molecular and atomic properties of selected anions in water.

G. Karlström, A. Holt, J. Hermida-Ramón, 2011, The journal of physical chemistry. B.

Induction correction model for rotation of two or three dihedral angles

Asbjørn Holt, Gunnar Karlström, G. Karlström, 2008, J. Comput. Chem..

Local polarizability calculations with localized orbitals in the uncoupled Hartree-Fock approximation

P. Åstrand, G. Karlström, 1992 .

Accuracy of typical approximations in classical models of intermolecular polarization.

Pär Söderhjelm, Ulf Ryde, Gunnar Karlström, 2008, The Journal of chemical physics.

Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models

Roland Lindh, Pär Söderhjelm, Ulf Ryde, 2007, J. Comput. Chem..

A comparison between the NEMO intermolecular water potential and ab initio quantum chemical calculations for the water trimer tetramer

N. Forsberg, O. Engkvist, M. Schütz, 1997 .

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

U. Ryde, G. Karlström, Pär Söderhjelm, 2006, The Journal of chemical physics.

Experimental and theoretical study of phase separation in aqueous solutions of clouding polymers and carboxylic acids

F. Tjerneld, G. Karlström, H. Johansson, 1993 .

Dynamical damping based on energy minimization for use ab initio molecular orbital SCF calculations

Gunnar Karlström, G. Karlström, 1979 .

Local polarizabilities in molecules, based on ab initio Hartree-Fock calculations

G. Karlström, 1982 .

Enzyme purification using temperature-induced phase formation.

F. Tjerneld, G. Karlström, P. Harris, 1991, Bioseparation.

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

Gunnar Karlström, Jose M. Hermida-Ramón, G. Karlström, 2004 .

Effects of ions on partitioning of serum albumin and lysozyme in aqueous two-phase systems containing ethylene oxide/propylene oxide co-polymers.

F. Tjerneld, G. Karlström, H. Johansson, 1996, Biochimica et biophysica acta.

Effects of hydrophobicity and counter ions on the partitioning of amino acids in thermoseparating Ucon-water two-phase systems.

B. Mattiasson, F. Tjerneld, G. Karlström, 1995 .

Bulk simulation of polar liquids in spherical symmetry.

G. Karlström, P. Linse, Joakim Stenhammar, 2010, The Journal of chemical physics.

A NEMO potential that includes the dipole–quadrupole and quadrupole–quadrupole polarizability

Jonas Boström, Roland Lindh, Asbjørn Holt, 2010, J. Comput. Chem..

Electric multipole moment fluctuations in polar liquids.

P. Malmqvist, G. Karlström, P. Linse, 2009, The Journal of chemical physics.

The inclusion of electron correlation in intermolecular potentials: applications to the formamide dimer and liquid formamide

Gunnar Karlström, Per-Olof Åstrand, Steve Brdarski, 2000 .

Polarizable Ions in Polarizable Water: A Molecular Dynamics Study

G. Karlström, M. Carignano, P. Linse, 1997 .

A fluctuation approach to solvation in polar fluids

G. Karlström, B. Halle, 1993 .

Solvent Effects on Electronic Spectra Studied by Multiconfigurational Perturbation Theory

Markus P. Fülscher, Luis Serrano-Andrés, Gunnar Karlström, 1997 .

Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. The Model.

G. Karlström, A. Öhrn, J. Hermida-Ramón, 2016, Journal of chemical theory and computation.

MODELING OF THE EXCHANGE REPULSION ENERGY

G. Karlström, Steve Brdarski, 1998 .

Theory of Poly(ethylene glycol) in Solution

O. Engkvist, G. Karlström, 1997 .

Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization

G. Karlström, A. Holt, 2009 .

The charge capacity of the chemical bond

R. Lindh, G. Karlström, A. Holt, 2007 .

Phase equilibria in the phosphatidylcholine-cholesterol system.

G. Karlström, H. Wennerström, M. Zuckermann, 1987, Biochimica et biophysica acta.

Intermolecular Interactions of Urea and Water

P. Åstrand, A. Wallqvist, G. Karlström, 1991 .

Effect of solute hydrophobicity on phase behaviour in solutions of thermoseparating polymers

F. Tjerneld, G. Karlström, H. Johansson, 1997 .

Intermolecular Potential for the 1,2-Dimethoxyethane−Water Complex

Ola Engkvist, Gunnar Karlström, Per-Olof Åstrand, 1996 .

Many-Body Polarization, a Cause of Asymmetric Solvation of Ions and Quadrupoles.

G. Karlström, A. Öhrn, 2007, Journal of chemical theory and computation.

Monte Carlo simulations of solid nitrogen in the isothermal–isobaric ensemble with an ab initioSCF–CI potential

G. Karlström, B. Jönsson, S. Romano, 1983 .

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

Asbjørn Holt, Gunnar Karlström, G. Karlström, 2008, J. Comput. Chem..

Inter‐ and intramolecular potential for the N‐formylglycinamide‐water system. A comparison between theoretical modeling and empirical force fields

Ulf Berg, Gunnar Karlström, Jose Manuel Hermida-Ramón, 2003, J. Comput. Chem..

Dipolar Order in Molecular Fluids: I. Toward an Understanding

G. Karlström, P. Linse, 2011 .

An intramolecular induction correction model of the molecular dipole moment

Asbjørn Holt, Gunnar Karlström, G. Karlström, 2008, J. Comput. Chem..

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

G. Karlström, A. Ohrn, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.