Jules W. Moskowitz Professor Emeritus of Chemistry B.A., Princeton University; Ph.D., Massachusetts Institute of Technology; Postdoctoral research, Massachusetts Institute of Technology Email: jules.moskowitz@nyu.edu Phone:  212-998-8437

Areas of Research/Interest: Application of variational and Green's function Monte Carlo methods to the computation of the correlation energy of atomic and molecular systems; application of Monte Carlo methods to the investigation of the quantum dynamics and low-lying vibrational states of molecular clusters; use and development of atomic pseudopotentials.

Research Description:  I am interested in applying Monte Carlo methods to problems in the structure of weakly bound van der Waals and hydrogen bonded systems. The most recent work has been the study of the energetics and structure of hydrogen molecules in both the small and large dodecahedral cages of clathrate hydrates. Initial estimates were that two hydrogen molecules occupy the small cage, while four water molecules occupy the large cage, suggesting that the hydrogen hydrate might be a promising hydrogen storage material. Minimum energy structures for one, two and three hydrogen molecules in the cage were determined using a simulated annealing algorithm. In addition, energetics, zero point energy and vibrationally averaged structural information were calculated rigorously using the diffusion Monte Carlo (DMC) method. Work is in progress to extend the DMC computations to higher temperatures by means of a path integral algorithm.

Select Publications:

Sabastianelli, F., Xu, M., Elmatad, Y., Moskowitz, J. W., and Bacic, Z. Hydrogen Molecules in the Small Dodecahedral Cage of a Clathrate Hydrate: Quantum Translation-Rotation Dynamics of the Confined Molecules, J. Phys. Chem. C 111: 2497 2007.

Xu M., Elmatad, Y., Moskowitz, J. W., and Bacic, Z. Hydrogen Molecule in the Small Dodecahedral Cage of a Clathrate Hydrate: Quantum Five-Dimensional Calculations of the Coupled Translation-Rotation Eigenstates, J. Phys. Chem. B 110: 24806 2006.

Sarsa, A., Bacic, Z., Moskowitz, J. W., Schmidt, K. E., HF Dimer in Small Helium Clusters, Phys. Rev. Lett. 88: 123401 2002.

Moskowitz, J. W., Bacic Z., Sarsa, A. Schmidt K. E., Relative Stabilities of the Two Isomers of the Methanol-Water Dimer: The Effect of the Internal Rotations of the Hydroxyl and Methyl Groups of Methanol, J. Chem. Phys. 114: 10294 2001.

Sarsa, A., Schmidt, K. E., and Moskowitz, J. W. Constraint Dynamics for Quantum Monte Carlo Calculations, J. Chem. Phys. 113: 44, 2000.

Fellowships/Honors: National Science Foundation Grant CHE-9407309, 1994-1997