基本信息
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职业迁徙
个人简介
I am computational chemist interested mainly in non-covalent interactions. My projects range from accurate calculations of model systems and development of data sets of benchmark interaction energies (such as the S66, X40 and A24 sets) to development of semiempirical QM methods able to describe non-covalent interactions. I am also developing an open-source software framework CUBY that allows integration of various calculations and automation of complex computational workflows.
Skills and Expertise
Computational Chemistry
Quantum Chemistry
Non-Covalent Interactions
Ruby
Quantum Mechanics
Theoretical Chemistry
Intermolecular Interactions
Hydrogen Bonding
研究兴趣
论文共 127 篇作者统计合作学者相似作者
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Kathrin Bach,Jan Dohnálek,Jana Škerlová, Ján Kuzmík,Edita Poláchová,Stancho Stanchev,Pavel Majer,Jindřich Fanfrlík,Adam Pecina,Jan Řezáč,Martin Lepšík, Valentin Borshchevskiy,
European journal of medicinal chemistry (2024): 116606-116606
Chemphyschem : a European journal of chemical physics and physical chemistryno. 18 (2023)
ACCOUNTS OF CHEMICAL RESEARCHno. 23 (2023): 3525-3534
Quantum Chemistry in the Age of Machine Learningpp.67-92, (2023)
PHYSICAL CHEMISTRY CHEMICAL PHYSICSno. 24 (2022): 14794-14804
PHYSICAL CHEMISTRY CHEMICAL PHYSICSno. 6 (2022): 3695-3712
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