Contact info:
Lawrence Berkeley National Laboratory
Physical Biosciences Division
One Cyclotron Road
Mailstop: 64R0121
Berkeley, California 94720
USA

Location: Building 64 - room 0246A 
Phone: (510) 486-5709
Fax: (510) 486-5909         
Email: NWMoriarty@lbl.gov

Research Emphasis
The development of a novel software package called PHENIX (Python-based Hierarchical Environment for Integrated Xtallography). This new software will provide the necessary algorithms to proceed from reduced intensity data to a refined molecular model, and facilitate structure solution for both the novice and expert crystallographer.

Publications

2006

• Terwilliger TC, Klei H, Adams PD, Moriarty NW, Cohn JD: Automated ligand fitting by core-fragment fitting and extension into density. Acta Cryst. D62, 915-922.

• Adams PD, Gopal K, Grosse-Kunstleve RW, Hung L-W, Ioerger TR, McCoy AJ, Moriarty NW, Pai RK, Read RJ, Romo TD, Sacchettini JC, Sauter NK, Storoni LC, Terwilliger TC: Recent developments in the PHENIX software for automated crystallographic structure determination. J. Synchrotron Rad. 2004, 11:53-55.

• Shaheen R. Tonse, Nigel W. Moriarty, Michael Frenklach, and Nancy J. Brown. Computational Economy Improvements in PRISM. International Journal of Chemical Kinetics, 2003, 35:438-452.

• Adams PD, Grosse-Kunstleve RW, Hung L-W, Ioerger TR, McCoy AJ, Moriarty NW, Read RJ, Sacchettini JC, Sauter NK, Terwilliger TC: PHENIX: building new software for automated crystallographic structure determination Acta Cryst. 2002, D58:1948-1954.
• Grosse-Kunstleve RW, Sauter NK, Moriarty NW, Adams PD: The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework J. Appl. Cryst. 2002, 35:126-136.

• Xénophon Krokidis, Nigel W. Moriarty, William A. Lester Jr. and Michael Frenklach. A Quantum Monte Carlo Study of Energy Differences in C4H3 and C4H5 Isomers. International Journal of Chemical Kinetics, 2001, 33:808-820.

• Nigel W. Moriarty and Michael Frenklach. Ab initio study of napthalene formation by addition of vinylacetylene to phenyl. Proceedings of the Combustion Institute 2000, 28:2563-2568.
• Hai Wang, Alexander Laskin, Nigel W. Moriarty and Michael Frenklach. On unimolecular decomposition of phenyl radical. Proceedings of the Combustion Institute 2000, 28:1545-1555.

• Xénophon Krokidis, Nigel W. Moriarty, William A. Lester Jr. and Michael Frenklach. Progargyl: An electron localization function study. Chemical Physics Letters 1999, 314:541-549.
• Nigel W. Moriarty, Nancy J. Brown and Michael Frenklach. Hydrogen migration in the phenylethen-2-yl radical. Journal of Physical Chemistry A. 1999, 103:7127-7135.
• Shaheen R. Tonse, Nigel W. Moriarty, Nancy J. Brown and Michael Frenklach. PRISM: Piecewise Reusable Implementation of Solution Mapping. An economical strategy for chemical kinetics. Israel Journal of Chemistry 1999, 39:97-106.

• Michael Frenklach, Nigel W. Moriarty and Nancy J. Brown. Hydrogen migration in polyaromatic growth. Proceedings of the Combustion Institute 1998, 27:1655-1661.
• Nigel W. Moriarty, Roland Lindh and Gunnar Karlström. Tetramethylene: A CASPT2 study. Chemical Physics Letters 1998, 289:442-450.

• Nigel W. Moriarty and Gunnar Karlström. Electric field gradients of water in water. A combined quantum chemical and statistical mechanical treatment. Chemical Physics Letters 1997 279:372-376.
• Nigel W. Moriarty and Gunnar Karlström. Geometry optimization of a water molecule in water. A combined quantum chemical and statistical mechanical treatment. Journal of Chemical Physics 1997, 106:6470-6474.

• Nigel W. Moriarty and Gunnar Karlström. Electronic polarization of a water molecule in water. A combined quantum chemical and statistical mechanical treatment. Journal of Physical Chemistry 1996 100:17791-17796.
• Eric Magnusson and Nigel W. Moriarty. Binding patterns in single-ligand complexes of NH3, H2O, OH-, and F- with first series transition metals. Inorganic Chemistry 1996 35:5711-5719.

• Eric Magnusson and Nigel W. Moriarty. Computational convergence of electronic structure calculations of transition metal ligand complexes. Journal of Computational Chemistry 1993 14:961-969.

• Nigel W. Moriarty and Philip V. Smith. The chemisorption of NH3 on the Si(100) surface. Surface Science 1992 265:168-174.