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Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory
http://dx.doi.org/10.1002/jcc.25787 -
CHARMM-GUI Nanodisc Builder for modeling and simulation of various nanodisc systems
http://dx.doi.org/10.1002/jcc.25773 -
Scaling molecular dynamics beyond 100,000 processor cores for large‐scale biophysical simulations
Jaewoon Jung; Wataru Nishima; Marcus Daniels; Gavin Bascom; Chigusa Kobayashi; Adetokunbo Adedoyin; Michael Wall; Anna Lappala; Dominic Phillips; William Fischer; Chang‐Shung Tung; Tamar Schlick; Yuji Sugita; Karissa Y. Sanbonmatsu;http://dx.doi.org/10.1002/jcc.25840 -
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 -
Magnetic Signatures of Hydroxyl‐ and Water‐Terminated Neutral and Tetra‐Anionic Mn 12 ‐Acetate
http://dx.doi.org/10.1002/jcc.26008 -
Interpretation and Automatic Generation of Fermi‐Orbital Descriptors
Sebastian Schwalbe; Kai Trepte; Lenz Fiedler; Alex I. Johnson; Jakob Kraus; Torsten Hahn; Juan E. Peralta; Koblar A. Jackson; Jens Kortus;http://dx.doi.org/10.1002/jcc.26062 -
Incremental solver for orbital‐free density functional theory
http://dx.doi.org/10.1002/jcc.25854 -
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 -
Finite‐Temperature Dimer Method for Finding Saddle Points on Free Energy Surfaces
http://dx.doi.org/10.1002/jcc.25824 -
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