Laboratoire de Chimie Théorique, UMR 7616 CNRS, UPMC, Sorbonne Universités, 75252 Paris Cedex 05, France.
Department of Chemistry, The University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260, USA.
J Chem Phys. 2017 Oct 28;147(16):161401. doi: 10.1063/1.5008887.
This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.
本期特刊题为“从量子力学到力场”，致力于理论化学界基于高精度电子结构计算数据开发新一代精确力场的持续努力，并开发更快速的电子结构方法来测试和设计力场以及进行模拟。本期特刊包含 35 篇原创研究文章，展示了该领域的最新理论进展。它及时捕捉了在生成方法方面的最新进展，使化学、物理、生物物理和材料科学中重要过程的分子模拟更加精确。
