Supercomputer Chemistry At the University of Minnesota

The Minnesota Supercomputer Institute (MSI) is a multidisciplinary research program of the University of Minnesota. Supercomputer research at MSI is carried out using the three supercomputers at the Minnesota Supercomputer Center, which is a short walk or campus-bus ride from the heart of the Minneapolis campus. The supercomputers include a two-pipe, 8-megaword Control Data Corporation CYBER 205 with a VSOS virtual memory operating system, a one-processor, 16-megaword CRAY-2 with UNICOS UNIX operating system, and a four-processor, 256-megaword CRAY-2 also running UNICOS. The authors describe here a selection of the research projects carried out using these machines by researchers from the Departments of Chemistry, Chemical Engineering and Materials Science, and Medicinal Chemistry.

[1]  P. Taylor,et al.  The Bond Distance in Methane , 1988 .

[2]  Trygve Helgaker,et al.  Gaussian basis sets for high-quality ab initio calculations , 1988 .

[3]  P. Taylor,et al.  On the bond distance in methane , 1988 .

[4]  D. Truhlar,et al.  A new potential energy surface for vibration–vibration coupling in HF–HF collisions. Formulation and quantal scattering calculations , 1988 .

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[7]  Donald R. McKenna,et al.  Limitations to the omvpe growth of Hg compounds due to hydrodynamic effects , 1988 .

[8]  Klavs F. Jensen,et al.  Complex flow phenomena in vertical MOCVD reactors: Effects on deposition uniformity and interface abruptness , 1987 .

[9]  D. Truhlar,et al.  Surface diffusion of hydrogen on copper: the effect of phonon-adsorbate coupling on the diffusion rate , 1987 .

[10]  H. Davis,et al.  Theory and Computer Simulation of Structure, Transport, and Flow of Fluid in Micropores , 1987 .

[11]  H. Lüthi,et al.  Theoretical Methods and Results for Electronic Structure Calculations on Very Large Systems: Carbon Clusters , 1987 .

[12]  Donald R. McKenna,et al.  Growth of Compound Semiconductors and Superlattices by Organometallic Chemical Vapor Deposition: Transport Phenomena , 1987 .

[13]  H. Lüthi,et al.  Is there a pseudo‐Jahn–Teller effect in VCl4? , 1987 .

[14]  D. Truhlar,et al.  Converged calculations of vibrational energy transfer probabilities for the collision of two HF(v=1) molecules , 1987 .

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[21]  P. Pulay,et al.  Ring puckering potential of oxetane: TZ + nP/MP4 (SDQ) results , 1987 .

[22]  D. Truhlar,et al.  Completely L2 Golden Rule method for resonance energies and widths , 1987 .

[23]  Hans Peter Lüthi,et al.  AB initio studies on the thermodynamic stability of the icosahedral C60 molecule “buckminsterfullerene” , 1987 .

[24]  Peter R. Taylor,et al.  General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms , 1987 .

[25]  J. Magda,et al.  The transport properties of rod-like particles via molecular dynamics. I. Bulk fluid , 1986 .

[26]  D. Kouri,et al.  ℒ2 Solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) → HD + H , 1986 .

[27]  P. Kollman,et al.  Computer modeling of actinomycin D interactions with double-helical DNA. , 1986, Journal of molecular biology.

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[29]  J. Almlöf,et al.  Relativistic effects on molecular structure: methyl derivatives of the fourth main-group elements , 1986 .

[30]  Trygve Helgaker,et al.  Molecular Hessians for large‐scale MCSCF wave functions , 1986 .

[31]  K. Jensen,et al.  A Continuum Model of DC and RF Discharges , 1986, IEEE Transactions on Plasma Science.

[32]  C. Nielsen,et al.  The vibrational spectra, molecular structure and conformations of organic azides. I. A survey , 1986 .

[33]  J A McCammon,et al.  Theoretical calculation of relative binding affinity in host-guest systems. , 1986, Proceedings of the National Academy of Sciences of the United States of America.

[34]  Donald G. Truhlar,et al.  Large-Scale Quantum Mechanical Scattering Calculations on Vector Computers , 1985 .

[35]  F. B. Brown,et al.  An improved calculation of the transition state for the F + H2 reaction , 1985 .

[36]  J. Magda,et al.  Molecular dynamics of narrow, liquid‐filled pores , 1985 .

[37]  P. Taylor,et al.  General contraction of Gaussian basis sets. II. Atomic natural orbitals and the calculation of atomic and molecular properties , 1989 .

[38]  Klavs F. Jensen,et al.  Modeling of pyrolytic laser‐assisted chemical vapor deposition: Mass transfer and kinetic effects influencing the shape of the deposit , 1988 .

[39]  Donald G. Truhlar,et al.  Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions , 1988, Parallel Comput..

[40]  D. Kouri,et al.  Variational basis-set calculations of accurate quantum mechanical reaction probabilities , 1987 .

[41]  K. Jensen.  Micro-reaction engineering applications of reaction engineering to processing of electronic and photonic materials , 1987 .

[42]  Mark S. Gordon,et al.  Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights , 1986 .

[43]  Muhammad Sahimi,et al.  Dispersion in flow through porous media—I. One-phase flow , 1986 .

[44]  Clifford E. Dykstra,et al.  Advanced theories and computational approaches to the electronic structure of molecules , 1984 .

[45]  Jan Almlöf,et al.  Computational Aspects of Direct SCF and MCSCF Methods , 1984 .

[46]  M. Sahimi,et al.  Dispersion in Flow through Porous Media , 1982 .