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- 2008
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Mark
Weak- and strong-coupling electrostatic interactions between asymmetrically charged planar surfaces
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- Contribution to journal › Article
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Mark
PHYS 611-Macroconfiguration based approach for heavy element compounds: Implementation of relativistic generalized van Vleck perturbation theory (GVVPT3)
2008) 235th American-Chemical-Society National Meeting In Abstracts of Papers of the American Chemical Society 235. p.611-611(
- Contribution to journal › Published meeting abstract
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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
Analytic derivatives for the Cholesky representation of the two-electron integrals.
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- Contribution to journal › Article
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Mark
Linear scaling multireference singles and doubles configuration interaction.
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- Contribution to journal › Article
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Mark
The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)
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- Contribution to journal › Article
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Mark
QM/MM-PBSA method to estimate free energies for reactions in proteins
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- Contribution to journal › Article
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Theoretical pressure and dielectric second virial coefficients of CO-Ar
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- Contribution to journal › Article
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Mark
Mapping the d-d Excited-State Manifolds of Transition Metal beta-Diiminato-Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.12792-12798(
- Contribution to journal › Article
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Mark
Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.
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- Contribution to journal › Article