Computational Chemistry

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1996
Mark The coordination chemistry of the structural zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations
Ryde, Ulf ^LU (1996) In European Biophysics Journal 24(4). p.213-221
- Contribution to journal › Article
Mark The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations
Ryde, Ulf ^LU (1996) In Journal of Computer-Aided Molecular Design 10(2). p.153-164
- Contribution to journal › Article
Mark Ab initio calculations of electric field gradients in cadmium complexes
Hemmingsen, Lars and Ryde, Ulf ^LU (1996) In Journal of Physical Chemistry 100(12). p.4803-4809
- Contribution to journal › Article
1995
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
Mark On the use of clouding polymers for purifying chemical systems
Karlström, Gunnar ^LU ; Johansson, Hans-Olof ^LU and Tjerneld, Folke ^LU (1995)
- Chapter in Book/Report/Conference proceeding › Book chapter
Mark A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol.
Lorentzon, Johan ^LU ; Malmqvist, Per-Åke ^LU ; Fülscher, Markus ^LU and Roos, Björn O. ^LU (1995) In Theoretica Chimica Acta 91. p.91-108
- Contribution to journal › Article
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