近日，我室Pavlo O. Dral教授团队在机器学习和计算化学模拟方面取得重要进展。相关成果以“MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows” 为题发表Journal of Chemical Theory and Computation期刊上（J. Chem. Theory Comput. 2024, 20, 1193–1213）。 MLatom 3是一个软件包，旨在利用机器学习的强大功能来增强典型的计算化学模拟，并创建复杂的工作流程。该开源...

我室周晨副教授和吴玮教授在 JCTC 上发表论文：Hybrid Density Functional Valence Bond Method with Multistate Treatment摘要：Recently, a hybrid density functional valence bond (VB) method, λ-DFVB(U), has been proposed and shown to give accuracy that is comparable to that of CASPT2 in calculations of atomization energies, atomic excitation energies, and reaction barriers, while its computational co...

我室乔羽教授在 Nature energy 上发表论文：Achieving a high-performance sodium-ion pouch cell by regulating intergrowth structures in a layered oxide cathode with anionic redox摘要：In P2-type layered transition metal (TM) oxides, which are typical cathode materials for Na-ion batteries, the presence of Li within the TM layer could lead to the formation of specific Na–O–Li configurations that t...

我室田中群教授在 Chemical society reviews 上发表论文：What can molecular assembly learn from catalysed assembly in living organisms摘要：Molecular assembly is the process of organizing individual molecules into larger structures and complex systems. The self-assembly approach is predominantly utilized in creating artificial molecular assemblies, and was believed to be the primary mode of molecu...

我室黄小青教授在 Advanced materials 上发表论文：3D Noble-Metal Nanostructures Approaching Atomic Efficiency and Atomic Density Limits摘要：Noble metals have been widely used in catalysis, however, the scarcity and high cost of noble metal motivate researchers to balance the atomic efficiency and atomic density, which is formidably challenging. This article proposes a robust strategy for fabrica...

我室彭栋梁教授在 Advanced functional materials 上发表论文：Regulating Lithium Nucleation at the Electrolyte/Electrode Interface in Lithium Metal Batteries摘要：Lithium (Li) metal has emerged as a viable alternative anode material to address the current energy density shortfalls in Li batteries. However, its integration into widespread implementation remains somewhat constrained due to the subst...

我室范凤茹教授在 JACS 上发表论文：Charged Microdroplets as Microelectrochemical Cells for CO2 Reduction and C–C Coupling摘要：Charged microdroplets offer novel electrochemical environments, distinct from traditional solid–liquid or solid–liquid–gas interfaces, due to the intense electric fields at liquid–gas interfaces. In this study, we propose that charged microdroplets serve as microele...

我室谭元植教授在 JACS 上发表论文：Soluble Nanographene C222: Synthesis and Applications for Synergistic Photodynamic/Photothermal Therapy摘要：Nanographene C222, which consists of a planar graphenic plane containing 222 carbon atoms, holds the record as the largest planar nanographene synthesized to date. However, its complete insolubility makes the processing of C222 difficult. Here we address...

我室孙世刚教授在 Energy storage materials 上发表论文：Bianionic coordination solvation structure electrolyte for high-voltage lithium metal batteries摘要：High-voltage lithium metal batteries (HV-LMBs) comprising Ni-rich cathodes (such as LiNi0.8Mn0.1Co0.1O2) and a lithium metal anode (LMA) are highly promising with an energy density of 500 Wh kg−1. However, the stability of the electrode/elec...

我室周朝晖教授团队与加州SETI学院Cramer教授合作撰写的综述性论文“Molybdenum and vanadium homocitrates and their homologs — towards the local environments and protonations of FeMo/V-cofactors in nitrogenases” 于近日发表在配位化学评论上Coordination Chemistry Reviews, 2024, 505, 215662 (DOI:    https://doi.org/10.1016/j.ccr.2024.215662)。高柠檬酸是固氮酶催化活性中心的有机小分子，该论文从精确的小...