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The highest occupied molecular orbital (HOMO) of Leu50 residue of ubiquitin. This QM/MM calculation is performed at PHO-B3LYP/def2-TZVP+CHARMM level of theory with Qbics.
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News
Date |
News |
|---|---|
2024/07/01 |
🔥 Qbics 0.3 is released! Try it now: Download |
2024/05/31 |
The “PCCP 2023 Emerging Investigators” paper for many-body energy decomposition analysis is published on PCCP! |
2023/12/28 |
🔥 Qbics 0.2 is released! Try it now: Download |
2023/06/24 |
As an “Editors’ Choice”, paper for multistate energy decomposition analysis of molecular excited states is published on JACS Au! |
2023/03/17 |
🔥 Qbics 0.1 beta is released! Try it now: Download |
2023/03/17 |
Paper for excimer energy decomposition is published on JPCL! |
2023/03/15 |
Qbics website is established! |
2023/03/14 |
Paper for target state optimization (TSO) DFT is published on JCTC! |