Computational Chemistry
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- 2013
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Mark
MOLCAS-a software for multiconfigurational quantum chemistry calculations
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- Contribution to journal › Article
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Capillary Condensation of Ionic Liquid Solutions in Porous Electrodes
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- Contribution to journal › Article
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How are hydrogen bonds modified by metal binding?
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- Contribution to journal › Article
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Tuning the Electronics of Bis(tridentate)ruthenium(II) Complexes with Long-Lived Excited States: Modifications to the Ligand Skeleton beyond Classical Electron Donor or Electron Withdrawing Group Decorations
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- Contribution to journal › Article
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Mark
Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins
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- Contribution to journal › Article
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Microstructure determination of IQ-WB clays: a direct procedure by small-angle X-ray scattering
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- Contribution to journal › Article
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High Expression of Midkine in the Airways of Patients with Cystic Fibrosis.
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- Contribution to journal › Article
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Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
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- Contribution to journal › Article
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Fluid-Fluid Transitions at Bulk Supercritical Conditions
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- Contribution to journal › Article
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Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations
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- Contribution to journal › Article