1964–1965 was an early, crucial period in Martin Karplus’ research—a time when, rather unexpectedly, he approached the problem of reactive collisions using a quasiclassical approximation with the aid of computer technologies. This marked a substantial departure from the quantum-chemical studies of nuclear magnetic resonance that had, until then, dominated his work. The historical perspective outlined by George Schatz, as well Karplus’ own biography, partly frames the contours of this remarkable period in the history of theoretical chemistry. Yet, the available historical literature is not sufficiently complete to allow us to understand Karplus’ transition from nuclear magnetic resonance to reaction dynamics. In this article, we discuss the intellectual ground on which Karplus operated around 1964, further commenting on the relevance of his quantum and quasiclassical studies and pondering how Karplus’ approach eventually led to his interest in the simulation of complex biomolecules.

1964 年至 1965 年是 Martin Karplus 研究的早期、关键时期——出乎意料的是，他在计算机技术的帮助下使用准经典近似来处理反应碰撞问题。这标志着与核磁共振的量子化学研究的重大背离，在此之前，核磁共振研究一直主导着他的工作。George Schatz 概述的历史观点以及 Karplus 自己的传记部分地勾勒了理论化学史上这一非凡时期的轮廓。然而，现有的历史文献还不够完整，无法让我们了解 Karplus 从核磁共振到反应动力学的转变。在这篇文章中，我们讨论了 Karplus 在 1964 年左右运作的知识基础，