Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Reference82 articles.
1. NUMERICAL SIMULATION OF MOLECULAR SYSTEMS. THE DETERMINATION OF THERMOCHEMICAL PROPERTIES‡
2. ACS Symp Seri;Irikura,1998
3. Calculation of heats of sublimation and solid phase heats of formation
4. Model equations for estimating sublimation enthalpies of organic compounds
5. Calculations of heats of formation for azoles with Pm3
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