Other Reports

Other research reports, published long abstracts, announcements, etc.

[Note: program announcements in the QCPE Bulletin are listed only in the computer program section.]

1. "The Spectra and Products of the Chemiluminescent Vapor Phase Reaction of Sodium with Methylene Chloride," D. G. Truhlar, B.A. Thesis, St. Mary's College, Winona, Minnesota, 1965, unpublished.

2. "Determination of Differential Elastic and Vibrational Excitation Cross Sections for e-H2 Scattering," S. Trajmar, D. G. Truhlar, J. K. Rice, A. Kuppermann, and R. T. Brinkman, in Sixth International Conference on the Physics of Electronic and Atomic Collisions (VI ICPEAC): Abstracts of Papers, edited by I. Amdur (M.I.T. Press, Cambridge, 1969), pp. 87-90. [Also available as: U. S. At. Energy Comm. (1968), CALT-767-P-4-43, 9 pp. Avail.: Dep.; CFSTI]

3. "Electron Scattering by X 2Sigma g+H2 at 10 eV with Excitation of Nuclear Motion," D. G. Truhlar, J. K. Rice, S. Trajmar, and A. Kuppermann, VI ICPEAC Abstractsibid., pp. 148-152.

4. "Cross Sections for Excitation of the 2 2S State of Hydrogen by Electron Impact," D. G. Truhlar and A. Kuppermann, in VI ICPEACAbstractsibid., pp. 247-250. [Also available as: U. S. At. Energy Comm. (1968), CALT-767-P-4-45, 10 pp. Avail.: Dep.; CFSTI]

5. "Quantum Mechanical Calculations for Rearrangement Collisions of Electrons, Atoms, and Molecules," D. G. Truhlar, Ph.D. Thesis, California Institute of Technology, Pasadena, California, December 1, 1969, unpublished. 647 pp. This may be obtained from the Clearinghouse for Federal Scientific and Technical Information as U.S. Atomic Energy Commission Technical Report No. CALT-767P4-59 or from University Microfilms, the publisher of Dissertation Abstracts. Order No. 70-14,851. [Diss. Abstr. Int. B 31, 1217 (1970).]

6. "Vibrational Excitation of Diatomic Molecules by Electrons in the 10 to 100 eV Energy Range," S. Trajmar, W. Williams, D. G. Truhlar, and D. C. Cartwright, presented in Abstracts of Papers of the Seventh International Conference on the Physics of Electronic and Atomic Collisions (VII ICPEAC), edited by L. M. Branscomb, H. Ehrhardt, R. Gaballe, F. J. de Heer, N. V. Fedorenko, J. Kistemaker, M. Barat, E. E. Nikitin, and A. C. Smith (North-Holland, Amsterdam, 1971), pp. 1069-1070.

7. "Differential and Integral Cross Sections for Excitation of the 2 1S State of Helium by Electron Impact," J. K. Rice, D. G. Truhlar, D. C. Cartwright, S. Trajmar, Sandia Laboratories Research Report SC-RR-710474, Sandia Laboratories, Albuquerque, New Mexico, August 1971. 114 pp. Avail.: Dep. NTIS [This is an expanded version of journal article no. 19.]

8. "Streamlines of Probability Current Density and Tunneling Fractions for the Collinear H + H2 ® H2 + H Reaction," A. Kuppermann, J. T. Adams, and D. G. Truhlar, in Electronic and Atomic CollisionsAbstracts of PapersEighth International Conference on the Physics of Electronic and Atomic Collisions (VIII ICPEAC), Beograd1973, edited by B. C. Cobiand M. V. Kurepa (Institute of Physics, Beograd, 1973), pp. 149-150.

9. "Coupling of Electronically Adiabatic States in Atomic and Molecular Collisions. Numerical Tests of the Origin Dependence of the Derivative Coupling Terms," B. C. Garrett, M. J. Redmon, D. G. Truhlar, and C. F. Melius, in XIIth International Conference on the Physics of Electronic and Atomic Collisions (XII ICPEAC): Abstracts of Contributed PapersGatlinburgTennesseeU.S.A. edited by S. Datz (Oak Ridge National Laboratory, Oak Ridge, 1981), pp. 962-963.

10. "Vibrational Excitation of N2 by 5 to 50 eV Electrons," J. R. Rumble, Jr., D. G. Truhlar, and W. J. Stevens, in XII ICPEACAbstracts of Contributed Papersibid., pp. 316-317.

11. "Vibrational-Rotational Excitation of N2 by Electrons at 5-50 eV," J. Rumble, Jr. and D. G. Truhlar, in XIIIth International Conference on the Physics of Electronic and Atomic Collisions, (XIII ICPEAC): Abstracts of Papers, edited by J. Eichler, W. Fritsch, I. V. Hertel, N. Stolterfoht, and U. Wille (North-Holland, Amsterdam, 1983), p. 223.

12. "Electron Scattering by N2: Calculations using MCSCF Target Wavefunction," J. Rumble, Jr., D. G. Truhlar, and W. J. Stevens, in XIII ICPEAC:Abstracts of Papersibid., p. 224.

13. "A New Algorithm for Vibrational Matrix Elements," D. W. Schwenke and D. G. Truhlar, Quantum Chemistry Program Exchange Bulletin 4, 100-101 (1984). [brief communication]

14. "Large-Scale Calculations on the Quantum Mechanical Description of Energy Transfer in Molecular Collisions," D. W. Schwenke and D. G. Truhlar, in proceedings of the 1985 Cray Science and Engineering Symposium, Bloomington, MN, 1985. 12 pp. Also issued as Minnesota Supercomputer Institute research report UMSI 85/5, April 1985.

15. "Quantum Mechanical and Classical Mechanical Calculations of the Dynamics of Molecular Collisions," D. W. Schwenke, D. G. Truhlar, and M. E. Coltrin, in Proceedings of the First Symposium on Computational Chemistry on Cray Supercomputers, 11-13 June 1986, Minneapolis. 8 pp. Also issued as Minnesota Supercomputing Institute research report UMSI 86/50, September 1986.

16. "POLYRATE Program Manual, Version 1.5," A. D. Isaacson, D. G. Truhlar, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. N. Truong, T. Joseph, B. C. Garrett, and R. Steckler, University of Minnesota Supercomputer Institute research report 88/87, September 1988.  [computer program manual]

17. "Computational Chemistry: Many Roads to Travel," D. G. Truhlar, IEEE Computational Science and Engineering, Vol. 1, No. 3, p. 80 (Fall 1994). [magazine article; Editor’s Perspectives feature]

18. "Watching the Molecules Move: International Symposium on Computational Molecular Dynamics," D. G. Truhlar, IEEE Computational Science and Engineering, Vol. 1, No. 4, 76-78 (Winter 1994). [magazine article; conference report]

19. "POLYRATE-version 6.5 and MORATE-version 6.5/P6.5-M5.05. Two Computer Programs for the Calculation of Chemical Reaction Rates," W.-P. Hu, R. Steckler, G. C. Lynch, Y.-P. Liu, B. C. Garrett, A. D. Isaacson, D.-h. Lu, V. Melissas, I. Rossi, J. J. P. Stewart, and D. G. Truhlar, QCPE Bulletin 15, 32-36 (1995). [brief communication]

20. "POLYRATE 6.5: A New Version of Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics," R. Steckler, W.-P. Hu, Y.-P. Liu, G. C. Lynch, B. C. Garrett, A. D. Isaacson, V. S. Melissas, D.-h. Lu, T. N. Truong, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, Computer Physics Communications 88, 341-343 (1995). [new version announcement]

21. "MORATE 6.5: A New Version of Computer Program for Direct Dynamics Calculations of Chemical Reaction Rate Constants," W.-P. Hu, G. C. Lynch, Y.-P. Liu, I. Rossi, J. J. P. Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, D.-h. Lu, V. S. Melissas, and D. G. Truhlar, Computer Physics Communications 88, 344-346 (1995). [new version announcement]

22. "Scientific Computation: An Interdisciplinary Approach at Minnesota," D. G. Truhlar, Behavior Research Methods, Instruments & Computers 29, 3-5 (1997).  [program overview]

23. "International Conference on Parallel Computing," D. G. Truhlar, IEEE Computational Science & Engineering 4/No. 1, 98-100 (1997). [magazine article; conference report]

 24. "Evolutionary Algorithms Workshop," D. G. Truhlar, published on the Internet as a Web Extra for the January-March 1997 issue of IEEE Computational Science & Engineering.  [magazine article; conference report] http://computer.org/cse/c2truhlar.htm

 25. Report on Symposium, "The Role of Electrostatics in Chemistry," C. J. Cramer and D. G. Truhlar, Theoretical Chemistry Accounts 98, 206-211 (1997).  [conference report]

 26. "Computational Drug-Design Workshop," D. G. Truhlar, IEEE Computational Science & Engineering 4/No. 4, 84-87 (1997).  [magazine article; conference report]

 27. "Quantum Catalysis," D. G. Truhlar, IEEE Computational Science & Engineering 5/No. 2, 98-100 (1998).  [magazine article; conference report]

 28. "Use of Digital Object Identifiers," C. J. Cramer and D. G. Truhlar, Theoretical Chemistry Accounts 99, 357 (1998).  [editorial]

 29. "Electronically Nonadiabatic Dynamics and Resonance Lifetimes," D. G. Truhlar, in Molecular Quantum States at Dissociation, edited by R. Prosmiti, J. Tennyson, and D. C. Clary (CCP6, Daresbury, 1998), pp. 59-62.  [research summary]

 30. "Thermochemistry, Solvation, and Dynamics," D. G. Truhlar, Y.-Y. Chuang, E. L. Coitiño, J. C. Corchado, C. J. Cramer, D. Dolney, J. Espinosa-Garcia, P. L. Fast, G. D. Hawkins, Y. Kim, J. Li, B. Lynch, M. L. Radhakrishnan, O. Roberto-Neto, J. M. Rodgers, M. L. Sánchez, J. Villa, P. Winget, and T. Zhu, in American Chemical Society Division of Fuel Chemistry Preprints of Symposia, Vol. 44 (American Chemical Society, Washington, 1999), pp. 452-458. [long abstract: Prepr. Symp. - Am. Chem. Soc., Div. Fuel Chem. 44(3), 452-458 (1999).]

 31. "Minnesota Solvent Descriptor Database," P. Winget, D. M. Dolney, D. J. Giesen, C. J. Cramer, and D. G. Truhlar, published on the internet July 9, 1999.  http://comp.chem.umn.edu/solvation

 32. "Vignette: Present-Day View of Transition State Theory," in Physical Chemistry, 2nd ed., edited by R. S. Berry, S. A. Rice, and J. Ross (Oxford University Press, New York, 2000), Section 30.6 (pages 913-915).

 33. "Computational Electrochemistry: A Study of Redox Potentials In Aqueous Solution," P. D. Winget, E. J. Weber, C. J. Cramer, D. G. Truhlar, Prepr. Ext. Abstr. ACS Natl. Meet., Am. Chem. Soc., Div. Environ. Chem. 40(1), 314 (2000).

 34. "Guest Editors' Introduction: Computational Chemistry," D. G. Truhlar and V. McKoy, Computation in Science and Engineering magazine 2/6, 19-21 (2000).

 35. "Computational Electrochemistry Applied to Environmentally Relevant Reductive Dechlorinations," W. Arnold, J. A. Bumpus, C. J. Cramer, A. Lewis, E. Patterson, D. G. Truhlar, E. J. Weber, Preprints of Extended Abstracts presented at the ACS National Meeting, American Chemical Society, Division of Environmental Chemistry 43(1), 546-550 (2003).

 36. "Schrödinger Solution for the Morse Oscillator," Physics Today 61(7), 8 (July 8, 2008).

 37. "Multi-Structural and Multi-Path Variational Transition State Theory for Predicting Rate Constants for Mechanistic Studies of Biofuels Combustion," D. G. Truhlar, I. M. Alecu, R. Meana Paneda, S. L. Mielke, G. Oyedepo, E. Papajak, P. Seal, X. Xu, T. Yu, Y. Zhao, and J. Zheng, in American Chemical Society, Energy & Fuels Division Preprints of Symposia, Vol. 57 (American Chemical Society, Washington, 2012) [Prepr. Pap. - Am. Chem. Soc., Div. Energy Fuels 57(2), (2012).]

 38. "MSTor version 2013: A new version of the computer code for the multistructural torsional anharmonicity with a coupled torsional potential," J. Zheng, R. Meana-Pañeda, and D. G. Truhlar, Computer Physics Communications 184, 2032-2033 (2013) . [new version announcement]dx.doi.org/10.1016/j.cpc.2013.03.011