Found: 9
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The encapsulated lithium effect on the first hyperpolarizability of C<sub>60</sub>Cl<sub>2</sub> and C<sub>60</sub>F<sub>2</sub>.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 2, p. 1, doi. 10.1007/s00894-016-2918-z
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- Article
A two-layer ONIOM study of thiophene cracking catalyzed by proton- and cation-exchanged FAU zeolite.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 2, p. 1, doi. 10.1007/s00894-016-2916-1
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- Article
A fast loop-closure algorithm to accelerate residue matching in computational enzyme design.
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- Journal of Molecular Modeling, 2016, v. 22, n. 2, p. 1, doi. 10.1007/s00894-016-2915-2
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- Article
Theoretical study of enzymatically catalyzed tautomerization of carbon acids in aqueous solution: quantum calculations and steered molecular dynamics simulations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 2, p. 1, doi. 10.1007/s00894-016-2914-3
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- Article
Metal–metal bonding and aromaticity in [M<sub>2</sub>(NHCHNH)<sub>3</sub>]<sub>2</sub> (μ-E)<sub>2</sub> (E = O, S; M = Nb, Mo, Tc, Ru, Rh)
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 2, p. 1, doi. 10.1007/s00894-016-2912-5
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COMPASS II: extended coverage for polymer and drug-like molecule databases.
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- Journal of Molecular Modeling, 2016, v. 22, n. 2, p. 1, doi. 10.1007/s00894-016-2909-0
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Electronic structure, rovibrational, and dipole moment calculations for the AsCl molecule.
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- Journal of Molecular Modeling, 2016, v. 22, n. 2, p. 1, doi. 10.1007/s00894-016-2908-1
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- Article
The mechanism of the effect of U18666a on blocking the activity of 3β-hydroxysterol Δ-24-reductase (DHCR24): molecular dynamics simulation study and free energy analysis.
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- Journal of Molecular Modeling, 2016, v. 22, n. 2, p. 1, doi. 10.1007/s00894-016-2907-2
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Research on structures, mechanical properties, and mechanical responses of TKX-50 and TKX-50 based PBX with molecular dynamics.
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- Journal of Molecular Modeling, 2016, v. 22, n. 2, p. 1, doi. 10.1007/s00894-016-2913-4
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- Article