Dumer Sacanamboy

42 posts

Dumer Sacanamboy

Dumer Sacanamboy

@dumers97

Tham gia Ekim 2023
86 Đang theo dõi27 Người theo dõi
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Computational and Theoretical Chemistry Group
Excited to share our latest work in The Journal of Chemical Physics! In collaboration with Dr. Cui, we demonstrate that the Be₂@Be₆H₆ cluster exhibits double aromaticity in its triplet ground state, combining 4π Baird and 6σ Hückel aromaticity. pubs.aip.org/aip/jcp/articl…
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Zisheng Zhang 張孜晟
Zisheng Zhang 張孜晟@zisheng_zhang_·
I’m on the faculty job market! The ZZ Lab will combine Theoretical Chem (QM + Stat Mech) and AI/ML to explore the chemical space of functional materials and molecules for energy technologies and sustainable catalysis, with a brave emphasis on the realistic complexities!
Zisheng Zhang 張孜晟 tweet media
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Dumer Sacanamboy
Dumer Sacanamboy@dumers97·
@jotoldo @LatinXChem @ctcgunab IQA, which decomposes interaction energy into Coulomb (electrostatic) and exchange-correlation (covalent) components, was used to quantify the electrostatic contribution and clarify its role in the bonding.
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Dumer Sacanamboy
Dumer Sacanamboy@dumers97·
@jotoldo @LatinXChem @ctcgunab Thank you for your question, Josene Toldo. Due to electronegativity differences between E and ligand atoms, we suspected significant electrostatic interactions around the ptE atom (attractive or repulsive).
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