Computational Chemistry
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- 2004
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Mark
Study of the hydronium ion in water. A combined quantum chemical and statistical mechanical treatment
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- Contribution to journal › Article
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Relativistic quantum chemistry: the multiconfigurational approach
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- Contribution to journal › Article
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Polarizabilities of small annulenes from Cholesky CC2 linear response theory
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- Contribution to journal › Article
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The structure of sitting-atop complexes of metalloporphyrins studied by theoretical methods
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- Contribution to journal › Article
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The protonation status of compound II in myoglobin, studied by a combination of experimental data and quantum chemical calculations: Quantum refinement
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- Contribution to journal › Article
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How O-2 binds to heme - Reasons for rapid binding and spin inversion
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- Contribution to journal › Article
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A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
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- Contribution to journal › Article
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Are Hartree-Fock atoms too small or too large?
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- Contribution to journal › Article
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Protonation status of metal-bound ligands can be determined by quantum refinement
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- Contribution to journal › Article
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Binding of benzylpenicillin to metallo-beta-lactamase: A QM/MM study
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- Contribution to journal › Article