Computational Chemistry | Lund University Publications

Modulation of colloidal forces with polyampholytes Jönsson, Bo ^LU ; Khan, Malek O ; Åkesson, Torbjörn ^LU and Woodward, Cliff E (2002) In Langmuir 18(4). p.1426-1432

Contribution to journal › Article

A theoretical study of the 2(1)A(g) Stalring, J ; Gagliardi, L ; Malmqvist, Per-Åke ^LU and Lindh, Roland ^LU (2002) In Molecular Physics 100(11). p.1791-1796

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Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects Olsen, L ; Christiansen, Ove ^LU ; Hemmingsen, L ; Sauer, SPA and Mikkelsen, KV (2002) In Journal of Chemical Physics 116(4). p.1424-1434

Contribution to journal › Article

Coordination of the neptunyl ion with carbonate ions and water: a theoretical study. Gagliardi, Laura and Roos, Björn ^LU (2002) In Inorganic Chemistry 41(5). p.1315-1319

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The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories Kongsted, Jacob ^LU ; Osted, A ; Mikkelsen, KV and Christiansen, Ove ^LU (2002) In Molecular Physics 100(11). p.1813-1828

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A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions Stålring, Jonna ; Bernhardsson, Anders and Malmqvist, Per-Åke ^LU (2002) In Journal of Chemical Physics 117(3). p.1010-1016

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Quasi diabatic CASSCF state functions Fülscher, Markus P ^LU and Serrano-Andres, L (2002) Molecular Quantum Mechanics: The Right Answer for the Right Reason. An International Conference in Honour of Professor Ernest R. Davidson 100(6). p.903-909

Chapter in Book/Report/Conference proceeding › Paper in conference proceeding

Polyampholyte-induced repulsion between charged surfaces: Monte Carlo simulation studies Broukhno, Andrei ^LU ; Khan, Malek O ; Åkesson, Torbjörn ^LU and Jönsson, Bo ^LU (2002) In Langmuir 18(16). p.6429-6436

Contribution to journal › Article

Electric dipole polarizabilities of the halogen atoms in P-2(1/2) and P-2(3/2) states: Scalar relativistic and two-component configuration-interaction calculations Fleig, Timo ^LU and Sadlej, AJ (2002) In Physical Review A (Atomic, Molecular and Optical Physics) 65(3).

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The axial N-base has minor influence on Co-C bond cleavage in cobalamins Jensen, Kasper ^LU and Ryde, Ulf ^LU

(2002) In Journal of molecular structure. Theochem 585(1). p.239-255

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The restricted active space (RAS) state interaction approach with spin-orbit coupling Malmqvist, Per-Åke ^LU ; Roos, Björn ^LU and Schimmelpfennig, B (2002) In Chemical Physics Letters 357(3-4). p.230-240

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Theoretical study of the lowest B-1(U) states of trans-stilbene Gagliardi, L ; Orlandi, G ; Molina, Vicent ^LU ; Malmqvist, Per-Åke ^LU and Roos, Björn ^LU (2002) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 106(32). p.7355-7361

Contribution to journal › Article

Restrained point-charge models for disaccharides Sigfridsson, E ; Ryde, Ulf ^LU

and Bush, BL (2002) In Journal of Computational Chemistry 23(3). p.351-364

Contribution to journal › Article

Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles Hermida-Ramon, JM ; Karlström, Gunnar ^LU and Lindh, Roland ^LU (2002) In The Journal of Physical Chemistry Part B 106(28). p.7115-7120

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Titration of fatty acids solubilized in catonic, nonionic and anionic micelles: Theory and experiment. da Silva, Fernando L B ; Bogren, Dan ; Söderman, Olle ^LU and Jönsson, Bo ^LU (2002) In The Journal of Physical Chemistry Part B 106(13). p.3515-3522

Contribution to journal › Article

The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level Stalring, L ; Schutz, M ; Lindh, Roland ^LU ; Karlström, Gunnar ^LU and Widmark, Per-Olof ^LU (2002) In Molecular Physics 100(21). p.3389-3399

Contribution to journal › Article

Theoretical characterization of the lowest-energy absorption band of pyrrole Roos, Björn ^LU ; Malmqvist, Per-Åke ^LU ; Molina, Vicent ^LU ; Serrano-Andres, L and Merchan, M (2002) In Journal of Chemical Physics 116(17). p.7526-7536

Contribution to journal › Article

Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study Serrano-Andres, L ; Pou-Amerigo, R ; Fülscher, Markus P ^LU and Borin, AC (2002) In Journal of Chemical Physics 117(4). p.1649-1659

Contribution to journal › Article

Theoretical study of the discrimination between O(2) and CO by myoglobin. Sigfridsson, Emma and Ryde, Ulf ^LU

(2002) In Journal of Inorganic Biochemistry 91(1). p.101-115

Contribution to journal › Article

Toward an understanding of the Hofmeister effect: A computer game with dipoles and an ion Karlström, Gunnar ^LU and Hagberg, Daniel ^LU (2002) In The Journal of Physical Chemistry Part B 106(44). p.11585-11592

Contribution to journal › Article

A coupled cluster response study of the electric dipole polarizability, first and second hyperpolarizabilities of HCl Rizzo, A ; Coriani, S ; Fernandez, B and Christiansen, Ove ^LU (2002) In Physical Chemistry Chemical Physics 4(13). p.2884-2890

Contribution to journal › Article

Quantum chemical geometry optimizations in proteins using crystallographic raw data. Ryde, Ulf ^LU

; Olsen, Lars and Nilsson, Kristina ^LU (2002) In Journal of Computational Chemistry 23(11). p.1058-1070

Contribution to journal › Article

On the influence of dielectric saturation and medium granularity on ion-ion interaction and reorganization energies associated with electron-transfer processes in condensed matter Karlström, Gunnar ^LU (2002) In The Journal of Physical Chemistry Part B 106(20). p.5302-5311

Contribution to journal › Article

Structure, strain, and reorganization energy of blue copper models in the protein Ryde, Ulf ^LU

and Olsson, Mats H. M. (2001) In International Journal of Quantum Chemistry 81(5). p.335-347

Contribution to journal › Article

Inner-sphere reorganization energy of iron-sulfur clusters studied with theoretical methods Sigfridsson, Emma ; Olsson, Mats H. M. and Ryde, Ulf ^LU

(2001) In Inorganic Chemistry 40(11). p.2509-2519

Contribution to journal › Article

A comparison of the inner-sphere reorganization energies of cytochromes, iron-sulphur clusters, and blue copper proteins Sigfridsson, Emma ; Olsson, Mats H. M. and Ryde, Ulf ^LU

(2001) In The Journal of Physical Chemistry Part B 105(23). p.5546-5552

Contribution to journal › Article

Geometry, Reduction Potential, and Reorganization Energy of the Binuclear CuA Site, Studied by Density Functional Theory Olsson, Mats H. M. and Ryde, Ulf ^LU

(2001) In Journal of the American Chemical Society 123(32). p.7866-7876

Contribution to journal › Article

A theoretical study of the copper–cysteine bond in blue copper proteins Ryde, Ulf ^LU

; Olsson, Mats H. M. ; Roos, Björn ^LU and Borin-Carlos, Antonio (2001) In Theoretical Chemistry Accounts 105(6). p.452-462

Contribution to journal › Article

Charged Polymers: From DNA to Polyampholytes Khan, Malek O ^LU (2001)

Thesis › Doctoral thesis (compilation)

Studies of molecular systems with multiconfigurational methods Stålring, Jonna ^LU (2001)

Thesis › Doctoral thesis (compilation)

Calculated Potential Energy Surfaces and Vibrational Analysis Forsberg, Niclas ^LU (2001)

Thesis › Doctoral thesis (compilation)

Lattice model calculations of interactions between proteins and surface grafted polymers with tethered affinity ligands Karlström, Gunnar ^LU and Johansson, Hans-Olof ^LU (2001) In Colloids and Surfaces B: Biointerfaces 20(3). p.245-256

Contribution to journal › Article

The structure and function of blue copper proteins Ryde, Ulf ^LU

; Olsson, Mats H M ^LU and Pierloot, Kristine (2001) In Theoretical and Computational Chemistry 9. p.1-55

Contribution to journal › Scientific review

Theoretical studies of porphyrin proteins Sigfridsson, Emma ^LU (2001)

Thesis › Doctoral thesis (compilation)

Polyelectrolyte–macroion complexation. II. Effect of chain flexibility Jonsson, Marie ^LU and Linse, Per ^LU (2001) In Journal of Chemical Physics 115(23). p.10975-10985

Contribution to journal › Article

Polyelectrolyte–macroion complexation. I. Effect of linear charge density, chain length, and macroion charge Jonsson, Marie ^LU and Linse, Per ^LU (2001) In Journal of Chemical Physics 115(7). p.3406-3418

Contribution to journal › Article

Theoretical studies of blue copper proteins Olsson, Mats H M ^LU (2000)

Thesis › Doctoral thesis (compilation)

On the role of strain in blue copper proteins Ryde, Ulf ^LU

; Olsson, Mats H M ^LU ; Roos, Björn O. ^LU ; De Kerpel, Jan O A and Pierloot, Kristine (2000) In Journal of Biological Inorganic Chemistry 5(5). p.565-574