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- 2007
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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
(
- 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
- 2005
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Mark
New general tools for constrained geometry optimizations
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- Contribution to journal › Article
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Mark
Computation of conical intersections by using perturbation techniques
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- Contribution to journal › Article
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Mark
New relativistic ANO basis sets for transition metal atoms
2005) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 109(29). p.6575-6579(
- Contribution to journal › Article
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Mark
New relativistic ANO basis sets for actinide atoms
(
- Contribution to journal › Article
- 2004
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Mark
Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing
(
- Contribution to journal › Article