Supercomputer Chemistry At the University of Minnesota

Almlöf, J. , Braathen, G.O. , Klaeboe, P. , Nielsen, C.J. , Priebe, H. , and Schei, S.H. 1987. The vibrational spectra, molecular structure and conformations of organic azides. J. Mol. Struct. 160:1-26.

Almlöf, J. , and Faegri, K. Jr. 1986. Relativistic effects on molecular structure: methyl derivatives of the fourth main-group elements. Theoret. Chim. Acta 69:437-446.

Almlöf, J. , and Faegri, K. , Jr. 1988. The direct SCF method. In Self-consistent field: theory and applications, edited by R. Carbo and M. Klobukowski. New York: Elsevier, in press.

Almlöf, J. , and Lüthi, H.P. 1978a. Theoretical methods and results for electronic structure calculations on very large systems: carbon clusters. In A.C.S. symposium series 353: supercomputer research in chemistry and chemical engineering , edited by K. F. Jensen and D. G. Truhlar. Washington, D.C.: American Chemical Society, pp. 35-48.

Almlöf, J. , and Lüthi, H.P. 1987b. Studies of large carbon clusters using the CRAY-2. Chem . Design Aut. News 2:1-8.

Almlöf, J. , and Taylor, P.R. 1984. Computational aspects of direct SCF and MCSCF methods. In Advanced theories and computational approaches to the electronic structure of molecules, edited by C. E. Dykstra. Dordrecht, The Netherlands: Reidel, pp. 107-125.

Almlöf, J. , and Taylor, P. 1987. General contraction of gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms. J. Chem. Phys. 86:4070-4077.

Almlöf, J. , Taylor, P. , and Helgaker, T.U. 1988. Gaussian basis sets for high-quality ab initio calculations . J. Phys. Chem., in press.

Bitsanis, I. , Davis, H.T. , and Tirrell, M. 1988. Brownian dynamics of non-dilute solutions of rod-like polymers. I. Low concentrations. Macromolecules, in press.

Bitsanis, I. , Magda, J.J. , Tirrell, M. , and Davis, H.T. 1987. Molecular dynamics of flow in micropores. J. Chem. Phys. 87:1733-1750.

Bowen-Jenkins, P. , Petterson, L.G. , Siegbahn, P. , Almlöf, J. , and Taylor, P. 1988. The bond distance in methane. J. Chem. Phys., in press.

Cochrane, D.L. , and Truhlar, D.G. 1988. Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions. Parallel Comput. 6:63-85.

Davis, H.T. 1988. Kinetic theory of flow in strongly inhomogeneous fluids . Chem. Eng. Comm., in press.

Davis, H.T. , Bitsanis, I. , Vanderlick, T.K. , and Tirrell, M. 1987. Theory and computer simulation of structure, transport, and flow of fluid in micropores. In Supercomputer research in chemistry and chemical engineering, edited by K. F. Jensen and D. G. Truhlar. Washington, D.C.: American Chemical Society, pp. 255-281.

Fotiadis, D.I. , Kremer, A.M. , McKenna, D.R. , and Jensen, K.F. 1987. Complex flow phenomena in vertical MOCVD reactors: effects on deposition uniformity and interface abruptness. J. Cryst. Growth 85:154-164.

Gordon, M.S. , and Truhlar, D.G. 1986. Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights. J. Amer. Chem. Soc. 108:5412-5419.

Graves, D.B. , and Jensen, K.F. 1986. A continuum model of DC and RF discharges. IEEE Trans. Plasma Sci. 14:78-91.

Haug, K. , Schwenke, D.W. , Shima, Y. , Truhlar, D.G. , Zhang, J. , and Kouri, D.J. 1986. ϕ2 solution of the quantum mechanical reactive scattering problem. The threshold energy of D + H2(v = 1) → HD + H. J. Phys. Chem. 90:6757-6759.

Haug, K. , Schwenke, D.W. , Truhlar, D.G. , Zhang, Y. , Zhang, J.Z.H. , and Kouri, D.J. 1987. Accurate quantum mechanical reaction probabilities for the reaction O + H2 → OH + H. J. Chem. Phys. 87:1892-1894.

Helgaker, T.U. , Almlöf, J. , Jensen, H.J.A. , and Jørgensen, P. 1986. Molecular Hessians for large-scale MCSCF wavefunctions . J. Chem. Phys. 84:6266-6279.

Jensen, K.F. 1987. Micro-reaction engineering: applications of reaction engineering to processing of electronic and photonic materials. Chem. Eng. Sci. 42:923-958.

Jensen, K.F. , Fotiadis, D.I. , McKenna, D.R. , and Moffat, H.K. 1987a. Transport phenomena in the growth of compound semiconductors and superlattices by MOCVD. In Supercomputer research in chemistry and chemical engineering, edited by K. F. Jensen and D. G. Truhlar. Washington, D.C.: American Chemical Society, pp. 353-375.

Jensen, K.F. , Fotiadis, D.I. , Moffat, H.K. , Einset, E.O. , Kremer, A.M. , and McKenna, D.R. 1987b. Fluid mechanics of CVD. In Interdisciplinary

issues in materials processing and manufacturing, edited by S. K. Samanta , R. Komanduri , R. McMeeking , M. M. Chen , and A. Tseng. New York: American Society of Mechanical Engineering , pp. 565-585.

Kisker, D.W. , McKenna, D.R. , and Jensen, K.F. 1988. Limitations to the OMVPE growth of Hg compounds due to hydrodynamic effects. Materials Lett., in press.

Leopold, D. , Almlöf, J. , Taylor, P. , and Lineberger, C. 1988. A simple interpretation of the electron-detachment spectrum of Fe2-. J. Chem. Phys. 88:3780-3783.

Lüthi, H.P. , and Almlöf , 1987 a. Ab initio studies of the thermodynamic stability of the icosahedral C60 molecule buckminsterfullerene. Chem. Phys. Lett. 135:357-360.

Lüthi, H.P. , and Almlöf, J. 1987b. Is there a second-order Jahn-Teller effect in VCl 4? J. Chem. Phys. 87:3702-3703.

Lybrand, T.P. , Brown, S.C. , Creighton, S. , Shafer, R.H. , and Kollman, P.A. 1984. Computer modeling of actinomycin D interactions with double-helical DNA. J. Mol. Biol. 191:495-507.

Lybrand, T.P. , Lau, W.F. , McCammon, J.A. , and Pettitt, B.M. 1987. Molecular dynamic studies on antiviral agents: thermodynamics of solvation and binding. UCLA Symp. Mol. Cell. Biol, New Ser. 69:227-233.

Lybrand, T.P. , McCammon, J.A. , and Wipff, G. 1986. Theoretical calculation of relative binding affinity in host-guest systems. Proc. Nat. Acad. Sci. U.S.A. 83:833-835.

Magda, J.J. , Davis, H.T. , and Tirrell, M. 1986. The transport properties of rod-like particles via molecular dynamics. I. Bulk fluid. J. Chem. Phys. 85:6674.

Magda, J.J. , Tirrell, M. , and Davis, H.T. 1985. Molecular dynamics of narrow, liquid-filled pores. J. Chem. Phys. 83:1888-1901.

Moffat, H.K. , and Jensen, K.F. 1986. Complex flow phenomena in MOCVD reactors. I. Horizontal reactors. J. Cryst. Growth 77:108-119.

Moffat, H.K. , and Jensen, K.F. 1988. Three-dimensional flow effects in silicon CVD in horizontal reactors. J. Electrochem. Soc. 135:459-471.

Sahini, M. , Hughes, B.D. , Scriven, L.E. , and Davis, H.T. 1986. Dispersion in flow through porous media. II. Two-phase flow. Chem. Eng. Sci. 41:2103-2122.

Schwenke, D.W. , Haug, K. , Truhlar, D.G. , Sun, Y. , Zhang, J.Z.H. , and Kouri, D.J. 1987. Variational basis-set calculations of accurate quantum mechanical reaction probabilities. J. Phys. Chem. 91:6080-6082.

Schwenke, D.W. , and Truhlar, D.G. 1985. Large-scale quantum mechanical scattering calculations on vector computers. In Supercomputer applications, edited by R. W. Numrich. New York: Plenum Press, pp. 215-254.

Schwenke, D.W. , and Truhlar, D.G. 1987. Converged calculation of two HF(v = 1) molecules. Theoret. Chim. Acta 72:1-12.

Schwenke, D.W. , and Truhlar, D.G. 1988. A new potential energy surface for vibration-vibration coupling in HF-HF quantal scattering calculations. J. Chem. Phys., in press.

Schwenke, D.W. , Truhlar, D.G. , and Coltrin, M.E. 1987. Comparison of close coupling and quasiclassical trajectory calculations for rotational energy transfer in the collision of two HF molecules on a realistic potential energy surface. J. Chem. Phys. 87:983-992.

Sellers, H. , Almlöf, J. , Saebø, S. , and Pulay, P. 1987. Ring puckering potential of oxetane. J. Phys. Chem. 91:4216-4218.

Skouby, D.C. , and Jensen, K.F. 1988. Modelling of pyrolytic laser assisted chemical vapor deposition: mass transfer and kinetic effects influencing the shape of the deposit. J. Appl. Phys. 63:198-206.

Steckler, R. , Schwenke, D.W. , Brown, F.B. , and Truhlar, D.G. 1985. An improved calculation of the transition state for the F + H2 reaction. Chem. Phys. Lett. 121:475-478.

Truong, S.C. , and Truhlar, D.G. 1987. Surface diffusion of H on copper: the effect of phonon-adsorbate coupling on the diffusion rate. J. Phys. Chem. 91:6229-6237.

Tucker, S.C. , and Truhlar, D.G. 1987. Completely ϕ2 golden rule method for resonance energies and widths. J. Chem. Phys. 86:6251-6257.

Vanderlick, T.K. , and Davis, H.T. 1987. Self-diffusion in fluids in microporous solids. J. Chem. Phys. 87:1791-1795.