Accurate and efficient prediction of post-hartree–fock polarizabilities of condensed-phase systems
To accurately and efficiently predict the molecular response properties (such as
polarizability) at post-Hartree–Fock levels for condensed-phase systems under periodic …
polarizability) at post-Hartree–Fock levels for condensed-phase systems under periodic …
Microscopic mechanism of proton transfer in pure water under ambient conditions
J Huo, J Chen, P Liu, B Hong, J Zhang… - Journal of Chemical …, 2023 - ACS Publications
Water molecules and the associated proton transfer (PT) are prevalent in chemical and
biological systems and have been a hot research topic. Spectroscopic characterization and …
biological systems and have been a hot research topic. Spectroscopic characterization and …
Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach
B Hong, T Fang, W Li, S Li - The Journal of Chemical Physics, 2023 - pubs.aip.org
The generalized energy-based fragmentation (GEBF) approach under periodic boundary
conditions (PBCs) has been developed to facilitate calculations of molecular crystals …
conditions (PBCs) has been developed to facilitate calculations of molecular crystals …
Insight into the stabilization mechanism of imidazole-based ionic liquids at the interface of the carbon nanotubes: A computational study
X Zhang, D Wang, X Song, Y Li, X Leng, Y Wei… - Journal of Molecular …, 2023 - Elsevier
Ab initio calculations have been performed to systematically investigate the structures,
binding energies, vibrational spectra, as well as the non-covalent interactions of imidazolium …
binding energies, vibrational spectra, as well as the non-covalent interactions of imidazolium …
结合容错编码的量子化学分布式计算
李宁， 徐丽娜， 方国勇， 马英晋 - 化学学报, 2024 - sioc-journal.cn
摘要随着大尺度模拟, 机器学习等前沿应用的兴起, 分布式计算越发成为重要的计算研究手段.
然而分布式计算由于多节点导致的软硬件局限, 在科学计算, 机器学习等领域的应用仍会存在 …
然而分布式计算由于多节点导致的软硬件局限, 在科学计算, 机器学习等领域的应用仍会存在 …