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- 2007
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Mark
Analytic high-order Douglas-Kroll-Hess electric field gradients
(
- Contribution to journal › Article
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Mark
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
(
- Contribution to journal › Article
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Mark
A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6383-6387(
- Contribution to journal › Article
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Mark
Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(32). p.8013-8019(
- Contribution to journal › Article
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Mark
Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline
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- Contribution to journal › Article
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Mark
The charge capacity of the chemical bond
(
- Contribution to journal › Article
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Mark
Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6420-6424(
- Contribution to journal › Article
- 2006
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Mark
Spin-orbit ab initio investigation of the photolysis of bromoiodomethane
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- Contribution to journal › Article
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Mark
The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations
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- Contribution to journal › Article
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Mark
Cholesky Decomposition of the two-electron integrals: A reliable tool for linear scaling methods?
2006) International Conference on Computational Methods in Science and Engineering 7A-B. p.1299-1299(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding