马里兰大学化学与生物化学系在理论和计算化学领域具有非凡的实力，其研究重点是开发新方法和计算算法，以及对化学和生物学至关重要的系统的大规模计算机建模。对理论化学感兴趣的教职员工（亚历山大，弗什曼，古铁雷斯，贾尔钦斯基，帕普安，萨拉维奇，提瓦里，维德尼科夫和威克斯）是其子学科的国际领导者。他们对科学的贡献得到了主要专业奖项的认可，包括约翰·西蒙·古根海姆纪念奖学金，美国化学学会的乔尔·希尔德布兰德奖，化学雷蒙德·贝弗利·萨克勒奖和分子动力学的杜德利·赫希巴赫奖碰撞。John Weeks是美国国家科学院的成员，
The Department of Chemistry and Biochemistry at the University of Maryland has exceptional strength in theoretical and computational chemistry, with research focusing on the development of novel methods and computational algorithms, and the large-scale computer modeling of systems of key importance to chemistry and biology. The faculty members with interests in theoretical chemistry (Alexander, Fushman, Gutierrez, Jarzynski, Papoian, Salawitch, Tiwary, Vedernikov and Weeks) are international leaders in their subdisciplines. Their contributions to science have been recognized by major professional awards, including a John Simon Guggenheim Memorial Fellowship, the Joel Hildebrand Prize of the American Chemical Society, and the Raymond and Beverly Sackler Prize in Chemistry, and the Dudley Herschbach Prize in the Dynamics of Molecular Collisions. John Weeks is a member of the National Academy of Sciences and John Weeks and Chris Jarzynski are fellows of the American Academy of Arts and Sciences.