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Empirical van der Waals corrections to solid‐state density functional theory: Iodine and phosphorous containing molecular crystals |
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| Authors: | John Kendrick Frank J J Leusen Marcus A Neumann |
| Institution: | 1. School of Life Sciences, University of Bradford, Bradford, BD7 1DP, United Kingdom;2. Avant‐garde Materials Simulation, Merzhhauser Strasse 177, D‐79100, Freiburg im Breisgau, Germany |
| Abstract: | |
| Keywords: | crystal structure prediction density functional theory molecular mechanics correction parameterization |