Computational Chemistry
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- 2005
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Mark
NMR structure determination of proteins supplemented by quantum chemical calculations: Detailed structure of the Ca2+ sites in the EGF34 fragment of protein S
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- Contribution to journal › Article
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Theoretical study of structure of catalytic copper site in nitrite reductase
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- Contribution to journal › Article
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Controlling the cohesion of cement paste
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- Contribution to journal › Article
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A simple analysis of thermodynamic properties for classical plasmas: II. Validation
2005) In Journal of Statistical Mechanics: Theory and Experiment(
- Contribution to journal › Article
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How the Co-C bond is cleaved in coenzyme B-12 enzymes: A theoretical study
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- Contribution to journal › Article
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A very short uranium-uranium bond: The predicted metastable U-2(2+)
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- Contribution to journal › Article
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Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
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- Contribution to journal › Article
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Ground state and electronic spectrum of Cu(II) and Cu(III) complexes of N,N '-1,2-phenylenebis-2-mercaptoacetamide
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- Contribution to journal › Article
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On the solvation of ions in small water droplets
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- Contribution to journal › Article
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Excitation energies for transition metal atoms - A comparison between coupled cluster methods and second-order perturbation theory
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- Contribution to journal › Scientific review