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Quantum · Biology · Informatics · Chemistry · Sciences

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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!