Papers

  1. Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks. Michael T. Feldmann, Julian C. Cummings, David R. Kent IV, Richard P. Muller, William A. Goddard III. In press, Journal of Computational Chemistry.
  2. Efficient algorithm for on the fly error analysis of local or distributed serially correlated data. David R. Kent IV, Richard P. Muller, Amos G. Anderson, William A. Goddard III, Michael T. Feldmann. Journal of Computational Chemistry, 28, 2309-2316 (2007).
  3. Mechanism of Direct Molecular Oxygen Insertion in a Palladium (II) Hydride Bond. Jason M. Keith, Richard P. Muller, Richard A. Kemp, Karen I. Goldberg, William A. Goddard, III, and Jonas Oxgaard. Inorganic Chemistry. 45, 9631 (2006).
  4. Optimized Effective Potential from a Correlated Wave Function: OEP-GVB. Richard P. Muller and Michael P. Desjarlais. Journal of Chemical Physics. 125, 54101 (2006).
  5. Alkylation of phenol: A mechanistic view. Qisheng Ma, Deb Chakraborty, Francesco Faglioni, Richard P. Muller, William. A. Goddard, III, Thomas Harris, Curt Campbell, and Yongchun Tang. Journal of Physical Chemistry A. 110, 2246 (2006).
  6. A candidate LiBH4 for hydrogen storage: crystal structures and reaction mechanisms of intermediate phases. Jeung Ku Kang, SY Kim, YS Han, Muller RP, and William A. Goddard, III. Applied Physics Letters. 87, 111904 (2005).
  7. An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems. Xin Xu, Qingsong Zhang, Richard P. Muller, and William A. Goddard, III. Journal of Chemical Physics. 122, 14105 (2005).
  8. Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch. Weiqiao Deng, Richard P. Muller, and William A. Goddard, III. Journal of the American Chemical Society, 126, 13562 (2004).
  9. Hydrogen storage in LiAlH4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics. Jeung Ku Kang, Jai Young Li, Richard P. Muller, and William A. Goddard, III. Journal of Chemical Physics, 121, 10623 (2004).
  10. The synthesis of symmetrical bis-1,2,5-thiadiazole ligands. Dean M. Philipp, Richard P. Muller, William A. Goddard, III, Khalil A. Abboud, Michael J. Mullins, R. Vernon Snelgrove, and Phillip S. Athey. Tetrahedron Letters. 45, 5441 (2004).
  11. Evidence of O-Atom Exchange in the O (1D) + N2O Reaction as the Source of Mass-Independent Fractionation in Atmospheric N2O. Yuk L. Yung, Mao-Chiang Liang, Geoffrey A. Blake, Richard P. Muller, and Charles E. Miller. Geophysical Research Letters, 31, L19106 (2004). SAND #2004-3347 J.
  12. Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins. Jonas Oxgaard, Richard P. Muller, William A. Goddard, III, and Roy A. Periana. Journal of the American Chemical Society, 126, 352 (2004).
  13. Meccano on the Nanoscale: A Blueprint for Making the World's Smallest Devices. Amar H. Flood, Robert J. A. Ramirez, Wei-Qiao Deng, Richard P. Muller, William A. Goddard, III, and J. Frasier Stoddard. Australian Journal of Chemistry, 57, 301 (2004).
  14. Chemisorption of Atomic Oxygen on Pt (111) from DFT Studies of Pt Clusters. Timo Jacob, Richard P. Muller, and William A. Goddard, III. Journal of Physical Chemistry B, 107, 9465 (2003).
  15. Computing Approximate Eigenpairs of Symmetric Block Tridiagonal Matrices. Wilfried Gansterer, Robert C. Ward, Richard P. Muller, and William A. Goddard, III. SIAM Journal on Scientific Computing, 25, 65 (2003).
  16. Quantum Mechanical-Rapid Prototyping Applied to Methane Activation. Richard P. Muller, Dean M. Philipp, and William A. Goddard, III. Topics in Catalysis, 23, 81 (2003).
  17. Application of Lightweight Threading Techniques to Computational Chemistry. John Thornley, Richard P. Muller, Daniel T. Mainz, Tahir Cagin, and William A. Goddard, III. Journal of Computer Aided Materials Design, 8 (2-3), 173-184 (2002).
  18. A Detailed Reaction Model for the Detonation of Nitramines: RDX and HMX. Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta, and William A. Goddard, III. Journal of Computer Aided Materials Design, 8 (2-3), 203-212 (2002).
  19. Computational Insights on the Challenges of Polymerizing Polar Monomers. Dean Philipp, Richard P. Muller, William A. Goddard, III, Joey Storer, Mark McAdon, and Mike Mullins. Journal of the American Chemical Society, 124 (34), 10198-10210 (2002).
  20. Copolymerization Studies of Vinyl Chloride and Vinyl Acetate with Ethylene Using a Transition-Metal Catalyst. Harold W. Boone, Phillip S. Athey, Michael J. Mullins, Dean Philipp, Richard Muller, and William A. Goddard, III. Journal of the American Chemical Society, 124 (30), 8790 - 8791 (2002).
  21. An Extension of the Divide-and-Conquer Method for a Class of Symmetric Block-Tridiagonal Eigenproblems. Wilfried N. Gansterer, Robert C. Ward, and Richard P. Muller. ACM Transactions on Mathematical Software. 28 (1), 45-58 (2002).
  22. An NMR and QM Investigation of Tetrahydrofuran Solvent Effects on the Conformational Equilibria of 1,4-Butanedioic Acid and its Salts. David R. Kent, IV, Krag A. Petterson, Francoise Gregoire, Ethan Snyder-Frey, Linda J. Hanely, Richard P. Muller, William A. Goddard, III, and John D. Roberts. Journal of the American Chemical Society, 124 (16), 4418-4486 (2002).
  23. The Gas Phase Reaction of Singlet Dioxygen with Water, a Water Catalyzed Reaction. Xin Xu, Richard P. Muller, William A. Goddard, III. Proceedings of the National Academy of Sciences, 99 (6), 3376-3381 (2002).
  24. Gas Phase and Surface Kinetic Processes in Polycrystalline Silicon Hot-wire Chemical Vapor Deposition. Jason K. Holt, M. Switek, David G. Goodwin, Richard P. Muller, William A. Goddard, III, and Harry A. Atwater. Thin Solid Films, 395, 29 (2001).
  25. The Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocine); An Ab Initio Study. Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta, and William A. Goddard, III. Journal of Physical Chemistry A, 105(8), 1302-1314 (2001).
  26. The Mechanism for Unimolecular Decomposition of RDX (1,3,5-trinitro-1,3,5-triazine); An Ab Initio Study. Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta, and William A. Goddard, III. Journal of Physical Chemistry A, 104(11), 2261-2272 (2000).
  27. Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin. J. Bentzien, R. P. Muller, J. Florian, and A. Warshel. Journal of Physical Chemistry B 102, 2293-2301 (1998).
  28. Ab Initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution. Tomasz A. Wesolowski, Richard P. Muller, and Arieh Warshel. Journal of Physical Chemistry, 100, 15444 (1996).
  29. Ab Initio Calculations of Free Energy Barriers for Chemical Reactions in Solution. Richard P. Muller and Arieh Warshel. Journal of Physical Chemistry, 99 (49), 17516 (1995).
  30. Rule-Based Trial Functions for Generalized Valence Bond Theory. Jean-Marc Langlois, Terumasa Yamasaki, Richard P. Muller, and William A. Goddard, III. Journal of Physical Chemistry 98, 13498 (1994).
  31. A Generalized Direct Inversion in the Iterative Subspace Approach for Generalized Valence Bond Wave Functions: GVB-DIIS. Richard P. Muller, Jean-Marc Langlois, Murco N. Ringnalda, Richard A. Friesner, and William A. Goddard, III. Journal of Chemical Physics, 100, 1226 (1994).
  32. Pseudospectral Generalized Valence Bond (PS-GVB) Calculations: Application to Methylene, Ethylene, and Silylene. Jean-Marc Langlois, Richard P. Muller, Terry R. Coley, William A. Goddard, III, Murco N. Ringnalda, Yongdo Won, and Richard A. Friesner. Journal of Chemical Physics, 92, 7488 (1991).
  33. A Model for Impulsive Mode-Mode Energy Transfer in Highly Vibrationally Excited Molecules. Richard P. Muller, John S. Hutchinson, and Thomas A. Holme. Journal of Chemical Physics, 90, 4582 (1989).
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