It is generally believed that the old quantum theory, as presented by Niels Bohr in 1913, fails when applied to few electron systems, such as the H2 molecule. Here we find new solutions within the Bohr theory that describe the potential energy curve for the lowest singlet and triplet states of H2 about as well as the early wave mechanical treatment of Heitler and London. We also develop a new interpolation scheme which substantially improves the agreement with the exact ground state potential curve of H2 and provides a good description of more complicated molecules such as LiH, Li2, BeH and He2.
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations
通过路径积分和第二代Car-Parrinello从头算分子动力学模拟结合瞬时表面定义重新审视水/蒸汽界面的结构和动力学[A. P. Willard和D. Chandler，J.Phys.Chem.B114，1954（2010）]。与之前的研究一致，我们发现最顶层水分子的一个OH键从水中指向汽相，而下层的方向则相反。在它们之间，检测到另外的水层，其中分子平行于瞬时水面排列。
Wilhelmy equation revisited: a lightweight method to measure liquid-vapor, solid-liquid and solid-vapor interfacial tensions from a single molecular dynamics simulation
Generative Modeling Enables Molecular Structure Retrieval from Coulomb Explosion Imaging
Linac Coherent Light Source（线相干光源）；SLAC National Accelerator Laboratory（SLAC国家加速器实验室）；European XFEL（欧洲自由电子激光）；Max-Planck-Institut für Kernphysik（马克斯·普朗克核物理研究所）；Department of Computer Science（计算机科学系）；Sorbonne Université, CNRS（索邦大学，CNRS）；J. R. Macdonald Laboratory, Department of Physics（J.R. Macdonald实验室，物理系）；Fritz-Haber-Institut der Max-Planck-Gesellschaft（马克斯·普朗克学会弗里茨-哈伯研究所）；Stanford PULSE Institute（斯坦福PULSE研究所）；Argonne National Laboratory（阿贡国家实验室）
