Computational Chemistry

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1995
Mark A theoretical study of the electronic spectra of pyridine and phosphabenzene
Lorentzon, J. ^LU ; Fülscher, M.P. ^LU and Roos, B.O. ^LU (1995) In Theoretica Chimica Acta 92. p.67-81
- Contribution to journal › Article
Mark Theoretical Study of the Electronic Spectra of Uracil and Thymine
Lorentzon, Johan ^LU ; Fülscher, Markus P. ^LU and Roos, Björn O. ^LU (1995) In Journal of the American Chemical Society 117(36). p.9265-9273
- Contribution to journal › Article
Mark A theoretical investigation of the two lowest potential energy surfaces for the reaction C(³P)+NO (²Π)
Joakim Persson, B. ; Roos, Björn O. ^LU and Simonson, Margaret ^LU (1995) In Chemical Physics Letters 234(4-6). p.382-389
- Contribution to journal › Article
Mark Molecular dynamics simulations of alcohol dehydrogenase with a four‐ or five‐coordinate catalytic zinc ion
Ryde, Ulf ^LU (1995) In Proteins: Structure, Function and Genetics 21(1). p.40-56
- Contribution to journal › Article
Mark On the role of Glu‐68 in alcohol dehydrogenase
Ryde, Ulf ^LU (1995) In Protein Science 4(6). p.1124-1132
- Contribution to journal › Article
1994
Mark The coordination chemistry of the catalytic zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations
Ryde, Ulf ^LU (1994) In International Journal of Quantum Chemistry 52(5). p.1229-1243
- Contribution to journal › Article
Mark A simplified amino acid potential for use in structure predictions of proteins
Wallqvist, A. and Ullner, M. ^LU (1994) In Proteins: Structure, Function and Bioinformatics 18(3). p.267-280
- Contribution to journal › Article
1993
Mark Ab initio calculation of inner sphere reorganization energies of inorganic redox couples
Eberson, Lennart ; González-Luque, Remedios ; Lorentzon, Johan ^LU ; Merchán, Manuela and Roos, Björn O. ^LU (1993) In Journal of the American Chemical Society 115(7). p.2898-2902
- Contribution to journal › Article
Mark Experimental and Theoretical Study of Phase Separation in Aqueous Solutions of Clouding Polymers and Carboxylic Acids
Johansson, Hans-Olof ^LU ; Karlström, Gunnar ^LU and Tjerneld, Folke ^LU (1993) In Macromolecules 26(17). p.4478-4483
- Contribution to journal › Article
1992
Mark Oscillations in coupled enzymic reactions at high concentration of enzyme
Ryde-Pettersson, Ulf ^LU (1992) In BBA - Protein Structure and Molecular Enzymology 1119(2). p.118-122
- Contribution to journal › Article