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- 2019
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Mark
QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
(
- Contribution to journal › Article
- 2011
-
Mark
A theoretical approach to molecular single-electron transistors
(
- Contribution to journal › Article
- 2009
-
Mark
Density fitting with auxiliary basis sets from Cholesky decompositions
(
- Contribution to journal › Article
- 2007
-
Mark
Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline
(
- Contribution to journal › Article
-
Mark
Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution
(
- Contribution to journal › Article
- 2004
-
Mark
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
(
- Contribution to journal › Article
-
Mark
Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
(
- Contribution to journal › Article
- 2003
-
Mark
Theoretical characterization of the absorption spectra of phenanthrene and its radical cation
(
- Contribution to journal › Article
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Mark
On the influence of the basis set superposition error on calculated vibrational frequencies
(
- Contribution to journal › Article
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Mark
Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations
(
- Contribution to journal › Article