许熙 - 北京师范大学 - 先进材料研究中心

个人简介

学习经历 2009.09 - 2013.07，南开大学，化学学院（伯苓班），理学学士 2013.09 - 2019.07，北京大学，化学与分子工程学院，理学博士，导师：蒋鸿工作经历 2019.09 - 2022.03，威斯康星大学-麦迪逊分校，化学系，博士后，导师：杨阳 2022.05 - 今，北京师范大学珠海校区，先进材料研究中心，特聘副研究员

研究领域

理论与计算化学

近期论文

查看导师新发文章（温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

Xi Xu and Hong Jiang*, "Cluster expansion based configurational averaging approach to bandgaps of semiconductor alloys", J. Chem. Phys., 2019, 150, 034102. Xi Xu and Hong Jiang*, "First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO2N", J. Mater. Chem. A, 2019, 7, 14583. Xi Xu and Hong Jiang*, "First-principles investigation on anion order in perovskite oxynitrides ABO2N (A = Ca, Sr, Ba; B = Ta, Nb)", RSC Adv., 2020, 10, 24410. Xi Xu and Yang Yang*, "Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects", J. Chem. Phys., 2020, 152, 084107. Xi Xu and Yang Yang*, "Full-quantum descriptions of molecular systems from constrained nuclear-electronic orbital density functional theory", J. Chem. Phys., 2020, 153, 074106. Xi Xu and Yang Yang*, "Molecular vibrational frequencies from analytic Hessian of constrained nuclear-electronic orbital density functional theory", J. Chem. Phys., 2021, 154, 244110. Xi Xu, Zehua Chen and Yang Yang*, "Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects", J. Am. Chem. Soc., 2022, 144, 4039-4046.