Computational Chemistry
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- 2003
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Mark
Heavy element quantum chemistry - the multiconfigurational approach.
2003)(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations
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- Contribution to journal › Article
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Mark
Nonlinear electric response of polyampholytes
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- Contribution to journal › Article
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Mark
The allyl radical revisited: A theoretical study of the electronic spectrum.
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- Contribution to journal › Article
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Mark
Quantum Chemical Interpretation of Protein Crystal Structure
2003)(
- Thesis › Doctoral thesis (compilation)
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Mark
Molcas programmer’s guide
2003)(
- Book/Report › Report
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Mark
Quantum Chemistry Can Locally Improve Protein Crystal Structures
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- Contribution to journal › Article
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Mark
Conversion of homocysteine to methionine by methionine synthase: a density functional study.
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- Contribution to journal › Article
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Mark
Ab initio MP2 and DFT study of the thermal Syn elimination reaction in ethyl formate
2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(10). p.1651-1654(
- Contribution to journal › Article
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Mark
Phase behavior of an ionic surfactant with mixed monovalent/polymeric counterions
(
- Contribution to journal › Article