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- 2009
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Mark
Systematic truncation of the virtual space in multiconfigurational perturbation theory
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- Contribution to journal › Article
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Mark
The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals
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- Contribution to journal › Article
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Mark
Covalent vs Electrostatic Interactions in Rare Earth Systems: A Comparative Study of U(III), U(IV), and U(V) and Nd(III) Bonding Properties by DFT and CAS-PT2 Approaches (dagger).
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(52). p.14760-14765(
- Contribution to journal › Article
- 2008
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Mark
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(45). p.11431-11435(
- Contribution to journal › Article
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Mark
Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole
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- Contribution to journal › Article
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Mark
A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(35). p.8030-8037(
- Contribution to journal › Article
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Mark
A theoretical study of the binding and electronic spectrum of the Mo-2 molecule
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- Contribution to journal › Article
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Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
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- Contribution to journal › Article
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Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
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- Contribution to journal › Article
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Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
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- Contribution to journal › Article