1. Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory

    http://dx.doi.org/10.1002/jcc.25787
  2. CHARMM-GUI Nanodisc Builder for modeling and simulation of various nanodisc systems

    http://dx.doi.org/10.1002/jcc.25773
  3. Scaling molecular dynamics beyond 100,000 processor cores for large‐scale biophysical simulations

    http://dx.doi.org/10.1002/jcc.25840
  4. Remarkable shifts of C sp2 ‐H and O‐H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes

    http://dx.doi.org/10.1002/jcc.25793
  5. Magnetic Signatures of Hydroxyl‐ and Water‐Terminated Neutral and Tetra‐Anionic Mn 12 ‐Acetate

    http://dx.doi.org/10.1002/jcc.26008
  6. Interpretation and Automatic Generation of Fermi‐Orbital Descriptors

    http://dx.doi.org/10.1002/jcc.26062
  7. Incremental solver for orbital‐free density functional theory

    http://dx.doi.org/10.1002/jcc.25854
  8. Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX) n  = 1–4 (M = Li, Na) and their dimers

    http://dx.doi.org/10.1002/jcc.25791
  9. Finite‐Temperature Dimer Method for Finding Saddle Points on Free Energy Surfaces

    http://dx.doi.org/10.1002/jcc.25824
  10. PKA17—A Coarse‐Grain Grid‐Based Methodology and Web‐Based Software for Predicting Protein p K a Shifts

    http://dx.doi.org/10.1002/jcc.25826
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