Howard Mayne
Our research centers on the dynamics and structure of atomic and molecular clusters. We are particularly interested in the motion induced in the "solvent" cluster when a solute chromophore is electronically excited or emits. In addition, we are studying several approaches to locating the most stable geometry of clusters. This requires many-dimensional nonlinear optimitation techniques. We have used several variants of the genetic algorithm and basin-hopping methods, as well as more traditional simulated annealing approaches. The diagram shows the "evolution" of a Si7 cluster using a genetic algorithm. Shown is the best (most stable) individual in a population of candidate individuals at each generation. New individuals ("offspring") are created in the next generation by the exchange of genetic information between individuals in the gene pool. By the twelfth generation, the best possible individual (the global minimum) has been created.
Courses Taught
- CHEM 403: General Chemistry I
- CHEM 405: Chem Principles for Engineers
- CHEM 444: Hon/The Story of Oxygen
- CHEM 683: Physical Chemistry I
- CHEM 684: Physical Chemistry II
- CHEM 686: Physical Chemistry Laboratory
- CHEM 696: Independent Study
- CHEM 776: Physical Chemistry III
- CHEM 895: Special Topics
- CHEM 899: Thesis/Problems
- CHEM 991: Presentation Portfolio
- CHEM 992: Graduate Writing Portfolio
- CHEM 997: Sem/Analytical-Physical
- CHEM 999: Doctoral Research
Selected Publications
Bubnis, G. J., & Mayne, H. R. (2011). Adlayer Morphologies and Free Energy Landscapes of Clusters of Bis-Fullerenes on Model Gold Surfaces. The Journal of Physical Chemistry A, 115(25), 7044-7054. doi:10.1021/jp1123647
Bubnis, G. J., & Mayne, H. R. (2010). A Modeling Study of the Self-Assembly of Various Hydrogen-Bonding Fullerene Derivatives on Au(111). The Journal of Physical Chemistry C, 114(30), 13071-13082. doi:10.1021/jp104104b
Bubnis, G. J., & Mayne, H. R. (2009). Structures of Binary C60−C84Fullerene Clusters†. The Journal of Physical Chemistry A, 113(16), 4598-4603. doi:10.1021/jp811290h
Bubnis, G. J., Cleary, S. M., & Mayne, H. R. (2009). Self-assembly and structural behavior of a model rigid C60-terminated thiolate on Au(111). Chemical Physics Letters, 470(4-6), 289-294. doi:10.1016/j.cplett.2009.01.071
Cleary, S. M., & Mayne, H. R. (2006). High-symmetry global minimum geometries for small mixed Ar/Xe Lennard-Jones clusters. Chemical Physics Letters, 418(1-3), 79-83. doi:10.1016/j.cplett.2005.10.070
Niesse, J. A., & Mayne, H. R. (1997). Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method. Journal of Computational Chemistry, 18(9), 1233-1244. doi:10.1002/(sici)1096-987x(19970715)18:9<1233::aid-jcc11>3.0.co;2-6
Niesse, J. A., & Mayne, H. R. (1996). Global geometry optimization of atomic clusters using a modified genetic algorithm in space‐fixed coordinates. The Journal of Chemical Physics, 105(11), 4700-4706. doi:10.1063/1.472311
Mayne, H. R., Poirier, R. A., & Polanyi, J. C. (1984). Spectroscopy of the transition state (theory). II. Absorption by H‡3 in H+H2→H‡3→H2+H. The Journal of Chemical Physics, 80(9), 4025-4034. doi:10.1063/1.447283
Mayne, H. R., & Toennies, J. P. (1981). Quasiclassical trajectory studies of the H+H2 reaction on an accurate potential‐energy surface. III. Comparison of rate constants and cross sections with experiment. The Journal of Chemical Physics, 75(4), 1794-1803. doi:10.1063/1.442258
Barg, G., Mayne, H. R., & Toennies, J. P. (1981). Quasiclassical trajectory studies of the H+H2 reaction on an accurate potential energy surface. II. Effect of initial vibration and rotation on reactivity. The Journal of Chemical Physics, 74(2), 1017-1025. doi:10.1063/1.441234
Most Cited Publications