Matt Leininger's Publications

Journal Articles

1. `` Conformations of Allyl Amine: Theory vs. Experiment'' B. Galabov, S. Kim, Y. Xie, H. F. Schaefer III, M. L. Leininger, and J. R. Durig J. Phys. Chem. A, , (2007).

2. `` Scalable High Performance Message Passing over InfiniBand for Open MPI'' Andrew Friedley, Torsen Hoefler, Andrew Lumsdaine, Matthew L. Leininger, KiCC 2007, , (2007).

3. `` PSI3: An Open-Source Ab Initio Electronic Structure Package '' T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, W. D. Allen, J. Comput. Chem., 28 , 1610 (2007).

4. `` The Standard Enthalpy of Formation of CH₂ '' Attila G. Csaszar, Matthew L. Leininger, V. Szalay, J. Chem. Phys., 118 , 10631 (2003).

5. `` The Enthalpy of Formation of ²Π_3/2 SH '' Attila G. Csaszar, Matthew L. Leininger, Alexander Burcat, J. Phys. Chem. A. , 107 , 2061 (2003).

6. `` The Enthalpy of Formation of ²&Pi CH '' Attila G. Csaszar, Peter G. Szalay and Matthew L. Leininger, Mol. Phys. , 100 , 3879 (2003).

7. `` Optimization of MCSCF Excited States Using Directions of Negative Curvature '' Mark R. Hoffmann, C. David Sherrill, Matthew L. Leininger, and Henry F. Schaefer III, Chem. Phys. Lett. , 355 , 183 (2002).

8. `` Accurate Structures and Binding Energies for Stacked Uracil Dimers '' Matthew L. Leininger, Ida M. B. Nielsen, Mike E. Colvin, and Curtis L. Janssen, J. Phys. Chem. A , 106 , 3850 (2002).

9. `` Anchoring the Water Dimer Potential Energy Surface With Explicitly Correlated Computations and Focal Point Analyses '' Gregory S. Tschumper, Matthew L. Leininger, Brian C. Hoffman, Edward F. Valeev, Henry F. Schaefer III, and Martin Quack, J. Chem. Phys. 116 , 690 (2002).

10. `` Systematic Study of Diagonalization Methods for Configuration Interaction Matrices '' Matthew L. Leininger, C. David Sherrill, Wesley D. Allen and Henry F. Schaefer III, J. Comp. Chem. 22 , 1574 (2001).

11. `` The Electron Affinities of the DNA and RNA bases'' Steven S. Wesolowski, Matthew L. Leininger, P. N. Pentchev, and Henry F. Schaefer III, J. Am. Chem. Soc. 123 , 4023 (2001).

12. `` Higher-order Correlation Corrections in Pursuit of the Complete Basis Set Full Configuration Interaction Limit'' Attila G. Csaszar and Matthew L. Leininger, J. Chem. Phys. 114 , 5491 (2001).

13. `` A New Diagnostic for Open-Shell Coupled-Cluster Theory '' Matthew L. Leininger, Ida M. B. Nielsen, T. Daniel Crawford and Curtis L. Janssen, Chem. Phys. Lett. 328, 431 (2000).

14. `` The Barrier to Linearity of Hydrogen Sulphide '' G. Tarczay, Attila G. Csaszar, Matthew L. Leininger and Wim Klopper, Chem. Phys. Lett. 322, 119 (2000).

15. `` Is Moeller-Plesset Perturbation Theory a Convergent Ab Initio Method? '' Matthew L. Leininger, Wesley D. Allen, Henry F. Schaefer III and C. David Sherrill, J. Chem. Phys. 112, 9213 (2000).

16. `` Coupled-Cluster Studies of the Hyperfine Splitting Constants of the Thioformyl Radical '' Nicholas D. K. Petraco, Steven S. Wesolowski, Matthew L. Leininger and Henry F. Schaefer III, J. Chem. Phys. 112, 6245 (2000).

17. `` Definitive ab initio Structure for the X ²A' State of the H₂PO Radical and Resolution of the P-O Stretching Mode Assignment '' Steven S. Wesolowski, Eric M. Johnson, Matthew L. Leininger, T. Daniel Crawford, and Henry F. Schaefer III, J. Chem. Phys. 109, 2694 (1998).

18. `` Full Configuration Interaction Energies, Geometries, and Quartic Force Fields of the Nitrenium Ion '' Timothy J. Van Huis, Matthew L. Leininger, C. David Sherrill, and Henry F. Schaefer III. Collections of Czech. Chem. Communications 63, 1107-1142 (1998).

19. `` Benchmark Configuration Interaction Spectroscopic Constants for X ¹&Sigma_g⁺C₂ and X ¹ &Sigma⁺ CN⁺, ''Matthew L. Leininger, C. David Sherrill, Wesley D. Allen and Henry F. Schaefer III, J. Chem. Phys. 108, 6717-6721 (1998).

20. `` Structures and Vibrational Frequencies in the Full Configuration Interaction Limit: Predictions for Four Electronic States of Methylene Using a Triple-Zeta Plus Double Polarization (TZ2P) Basis,'' C. David Sherrill, Matthew L. Leininger, Timothy J. Van Huis, and Henry F. Schaefer III, J. Chem. Phys., 108, 1040-1049 (1998).

21. `` CISD[TQ] Wavefunction Predictions for the Molecular Geometry and Vibrational Frequencies of Ozone,''Matthew L. Leininger and Henry. F. Schaefer III, J. Chem. Phys. 107, 9059 (1997).

22. `` Protonated High Energy Density Materials: The N₄ Tetrahedron and N₈ Octahedron,''Matthew L. Leininger, Timothy J. Van Huis, and Henry F. Schaefer III, J. Phys. Chem. A. 101, 4460 (1997).

23. `` N₈: A Structure Analogous to Pentalene, and Other High Energy Density Minima,'' Matthew L. Leininger, C. David Sherrill, and Henry F. Schaefer III, J. Phys. Chem. 99, 2324 (1995).

Review Articles

24. `` The Past, Present and Future of Quantum Chemistry '' T. Daniel. Crawford, Steven. S. Wesolowski, Edward. F. Valeev, Rollin A. King, Matthew L. Leininger and Henry F. Schaefer III. in Chemistry for the 21st Century, E. Keinan, I. Schechter (eds.), Wiley-VCH (Weinheim), 2001 .

25. `` Dream or Reality: Complete Basis Set Full Configuration Interaction Potential Energy Hypersurfaces '' Attila G. Csaszar, Gyorgy Tarczay, Matthew L. Leininger, Oleg L. Polyansky, Jonathan Tennyson, Wesley D. Allen (in Spectroscopy from Space ), NATO ASI Series C, Eds. Jean Demaison and Kamil Sarka, Kluwer:Dordrecht (2001).

Technical Reports

26. `` Photoresist Technology for 157nm Lithography '' D. R. Wheller, Matthew L. Leininger, Ida M. B. Nielsen, Curtis L. Janssen, and C. C. Henderson Sandia Report SAND2001-8367 Sandia National Laboratories (2001).

27. `` Massively Parallel Ab Initio Validation for ASCI Materials Modeling'' Curtis L. Janssen, Ida M. B. Nielsen, Matthew L. Leininger, Carl Melius Sandia Report SAND2000-8205 Sandia National Laboratories (2000).