Computational Chemistry
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- 2008
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Mark
Block polyelectrolytes and colloidal stability.
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- Contribution to journal › Article
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Mark
Effect of covalent links on the structure, spectra, and redox properties of myeloperoxidase - A density functional study.
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- Contribution to journal › Article
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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
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
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Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
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- Contribution to journal › Article
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QM/MM-PBSA method to estimate free energies for reactions in proteins
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- Contribution to journal › Article
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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
Analytic derivatives for the Cholesky representation of the two-electron integrals.
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- Contribution to journal › Article
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Linear scaling multireference singles and doubles configuration interaction.
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- Contribution to journal › Article