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个人简介
My research group focuses on the development of state-of-the-art quantum chemical models, particularly many-body methods such as perturbation theory and coupled cluster theory. We are among the principal developers of the PSI suite of quantum chemical programs. Some of our current projects include:
Methods for computing chiroptical properties, such as optical rotation angles and circular dichroism spectra.
The impact of solvent on molecular spectroscopic properties.
Reduced-scaling approaches for excited states and response properties of large molecules.
Photochemical reactions of radical species.
Efficient implementations of quantum chemical models on modern high-performance computing hardware.
研究兴趣
论文共 231 篇作者统计合作学者相似作者
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JOURNAL OF PHYSICAL CHEMISTRY Ano. 6 (2024): 1098-1108
JOURNAL OF PHYSICAL CHEMISTRY Cno. 9 (2024): 3617-3620
The journal of physical chemistry. Ano. 6 (2024): 1098-1108
JOURNAL OF PHYSICAL CHEMISTRY Ano. 15 (2023): 3437-3448
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The journal of physical chemistry. Ano. 23 (2023): 4897-4900
The journal of physical chemistry. Ano. 15 (2023): 3437-3448
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The Journal of Physical Chemistry Bno. 1 (2023): 1-2
Ashutosh Kumar,Ayush Asthana,Vibin Abraham,T. Daniel Crawford, Nicholas J. Mayhall,Yu Zhang,Lukasz Cincio,Sergei Tretiak,Pavel A. Dub
JOURNAL OF CHEMICAL THEORY AND COMPUTATIONno. 24 (2023): 9136-9150
JOURNAL OF PHYSICAL CHEMISTRY Ano. 40 (2023): 8486-8499
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