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Cover Image, Volume 40, Issue 5
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25400
Subject(s) - cover (algebra) , inclusion (mineral) , image (mathematics) , volume (thermodynamics) , boundary (topology) , range (aeronautics) , gaussian , computer science , physics , crystallography , chemistry , mathematics , materials science , artificial intelligence , thermodynamics , quantum mechanics , mathematical analysis , engineering , mechanical engineering , composite material
Thomas D. Kühne and colleagues on page 712 assess the impact of condensed‐phase and finite‐temperature effects on the theoretical X‐ray absorption spectra of transition metal complexes. Computed by the combined second‐ generation Car‐Parrinello molecular dynamics and all‐electron Gaussian and augmented plane‐wave approach, the study suggests that the usage of periodic boundary conditions and inclusion of finite‐temperature effects entails a systematic improvement within the EXAFS range. (DOI: 10.1002/jcc.25641 )