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- 2008
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Mark
PHYS 142-Cholesky decomposition in computational chemistry
2008) 235th American-Chemical-Society National Meeting In Abstracts of Papers of the American Chemical Society 235. p.142-142(
- Contribution to journal › Published meeting abstract
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Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
(
- Contribution to journal › Article
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Mark
Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications
(
- Contribution to journal › Article
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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
Ab initio investigation on the chemical origin of the firefly bioluminescence
(
- 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
- 2007
-
Mark
Unbiased auxiliary basis sets for accurate two-electron integral approximations
(
- Contribution to journal › Article
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Mark
Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane
(
- Contribution to journal › Article
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Mark
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
(
- 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