Howard R. Mayne


Physical Chemistry
Department of Chemistry
University of New Hampshire
Durham, NH 03824-3598 U.S.A.
Phone: 603-862-2358 
Fax: 603-862-4278

Education and Achievements

  • B.Sc., 1974, University of Manchester, U.K.
  • M.Sc., 1975, University of Manchester, U.K.
  • Ph.D., 1977, University of Manchester, U.K.
  • Postdoctoral Fellow, 1977-1979, Max-Planck-Institut für Strömungsforchung, Göttingen, Germany
  • Research Associate, 1979-1983, University of Toronto
  • Research Associate, 1992, Northwestern University
  • ACS Summer Fellow, 1985, University of Calif. at Santa Barbara
  • General Chair, ACS Northeast Regional Meeting, Durham, NH, 2001

Research Interests

Dynamics of ineleastic collisions of small molecules, reactions at surfaces, optimization methods, nonisothermal kinetics.

Current Research Interests

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.

Group Members

Professor: Howard R. Mayne

Graduate Researchers
Jesse Ambrose, Ph.D. Candidate
Greg Bubnnis, Ph.D. Candidate
Sean Cleary, M.S. Student
Leanna Conway, M.S. Student
Karl Haase, Ph.D. Candidate
Carsten Nielsen, Ph.D. Candidate


J.N. Beauregard and H.R. Mayne, "Cluster Catalyzed Chemisorption of H2 on Si(III) (1 x 1)," Surf. Sci. Letters 1993, 280, L253-L258.

M. Thachuk, H.R. Mayne, and G.C. Schatz, "Evaluation of Thermal Rates for Reactions: Removal of Bound State Contributions to Quantum Flux Correlation Functions," J. Chem. Phys. 1993, 99, 3516-3525.

J.J.C. Barrett, H.R. Mayne, and M. Keil, "Quantum Effects in Ar+ HF Rotationally Inelastic Scattering: A Semiclassical Interpretation," J. Chem. Phys. 1994, 100, 304-314.

J.A. Niesse and H.R. Mayne, "Global Geometry Optimization of Atomic Clusters Using a Modified Genetic Algorithm in Space-Fixed Coordinates," J. Chem. Phys. 1996, 105, 4700.

A.B. Tutein and H.R. Mayne, "Structure of Na(32P)-Ar Clusters using Semiempirical Potentials," J. Chem. Phys., 1998, 108, 308.

J.A. Niesse, R.P. White and H.R. Mayne, "Genetic Algorithm Approaches to Minimum Energy Geometry of Aromatic Hydrocarbon Clusters," J. Chem. Phys. 1998, 108, 2208.

R.P. White and H.R. Mayne, "An Investigation of Two Approaches to Basin Hopping Minimization for Atomic and Molecular Cluster," Chem. Phys. Letters 1998, 289, 463.

R.P. White and H.R. Mayne, "Optimal Annealing Schedules for two- three-, and four-level Systems using a Genetic Algorithm Approach", J. Chem. Phys. 2000, 112, 7964.

G. J. Bubnis and H. R. Mayne, "Structures of Binary C60-C84 Fullerene Clusters," J. Phys. Chem. A, , 2009, 113, 4598-4603.

Gregory J. Bubnis and Howard R. Mayne, "A Modeling Study of the Self-Assembly of Various Hydrogen-Bonding Fullerene Derivatives on Au(111)," J. Phys. Chem. C, 2010, 114, 13071-13082.