本研究针对环境修复中TiO2吸附双酚S(BisS)和环丁砜(SulF)的机制不明问题，通过耦合DFT(密度泛函理论)、COSMO-RS(导体屏蔽模型)和SCC-DFTB(自洽电荷密度泛函紧束缚)方法，揭示了氧空位缺陷如何通过改变表面电子结构增强污染物吸附。结果显示缺陷表面使BisS结合能提升 ...

共晶体系下DNP与DNTF分子堆积模式及温度协同作用对热分解机制的影响研究，采用SCC-DFTB分子动力学模拟揭示两者分解路径差异：DNTF以N-O键断裂主导，DNP以N-N键断裂为主，共晶体系分解产物与单组分模型显著不同，分子堆积与温度共同调控分解动力学。 中国北方 ...

Nagoya, Japan - Professor Stephan Irle and Yoshio Nishimoto at the Institute of Transformative Bio-Molecules (ITbM) of Nagoya University and Dr. Dmitri Fedorov of the National Institute of Advanced ...

Scientists have developed an ultrafast quantum chemical method, which allows rapid and accurate simulations of complex molecular systems consisting of thousands of molecules. Scientists at ITbM, ...