NIST Computational Chemistry Group

	Physical and Chemical Properties Division, 838.06 National Institute of Standards and Technology Mail Stop 8380 Gaithersburg, MD 20899-8380 Phone: (301) 975-2481 Fax: (301) 869-4020 Email: carlos.gonzalez -at- nist.gov

People
Postdoctoral Opportunities in Theory and Experiment (February 1 and August 1 deadlines for 2008 applications)
About the Group
Computational resources in the Group

NIST Center for Theoretical and Computational Nanosciences (NCTCN)
Workshop on Validating Modeling & Experimental Methods to Enable Drug Discovery (overview)
Industrial Fluid Properties Simulation Challenge

Computational Chemistry Group technical staff (Denotes a link to a homepage).

Thomas C. Allison Denis E. Bergeron Donald R. Burgess Jr. Orkid Coskuner Carlos A. González, Leader Anwar Hasmy-Aguilar Carrigan J. Hayes

Jeffrey W. Hudgens Karl K. Irikura Russell D. Johnson III Allan Laufer Benoîte Lefort Jeffrey A. Manion W. Sean McGivern

Raymond D. Mountain Vladimir L. Orkin Luis Rincón Vincent K. Shen Francesca Tavazza Wing Tsang Yi-Lei Zhao

Visiting Scientists

Prof. Vadim D. Knyazev, Chemistry Department, The Catholic University of America (1999 - )

Prof. Arieh Ben-Naim, Department of Physical Chemistry, Hebrew University, Jerusalem, Israel (2007 - )

Software/databases:

• NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB)
• NIST Chemical Kinetics Database on the Web
• NIST SickList Database for quantum chemistry
• PC/Windows program for computing vibrational levels for non-harmonic potentials (FGH1D)
• Perl script thermo.pl to compute ideal-gas thermodynamic functions (also available as on-line cgi)
• Spectra of Diatomic Molecules by K. Huber and G. Herzberg (included in the NIST webbook)

Documents relating to quantum chemistry:

• International Comparative Study on Applying Molecular and Materials Modeling (WTEC 2002)
• Tutorial on quantum chemistry, by M. S. Gordon (2001)
• "Vision 2020" roadmap for computational chemistry (1999)
• Computational Thermochemistry:  Prediction and Estimation of Molecular Thermodynamics, (1998) edited by K. K. Irikura and D. J. Frurip (errata)
• Two lectures (1998) on Extracting Thermochemical Information from ab Initio Data (#1) (#2)
• ACS Symposium on Computational Thermochemistry (1996) Text (pdf)

Past Interns

Kacey Meaker (Randolph-Macon Woman's College) (Soc. of Phys. Students 2006)
Patricia Engel (University of Notre Dame) (Soc. of Phys. Students 2006)
Elizabeth A. Minne (Gaithersburg High School /Georgia Institute of Technology) (2005-2007)
Daniel Hsia (Thomas S. Wootton High School) (2005-2006)
Jacob Reed (University of Maryland) (SURF 2005; Winter 2006)
James Y. Hong (University of Maryland) (SURF 2005)
Christopher R. Winterowd (University of Southern California) (SURF 2005)
Barratt Park (Davidson College) (SURF 2004)
Kevin Wepasnick (Franklin & Marshall College) (SURF 2004)
Bryan Cockrell (Richard Montgomery High School) (Summers 2003, 2004)
Claribel Acevedo-Vélez (Universidad de Puerto Rico, Mayagüez) (SURF 2003)
Gregory E. Scott (Davidson College) (SURF 2003)
Bryan K. Schneider (University of Delaware) (Summers 2000, 2001, 2002)
Ani W. Manichaikul ( Stanford University) (Summer 2000)

Past Guest Researchers

Alumni/ae

Walter J. Stevens (1997-2000)
Brian Kellogg (1997-1999)
John A. W. Harkless (2001-2002)
Anne M. Chaka (2001-2006)
Mauricio L. Cafiero (2002-2004)
David M. Matheu (2003-2004)
Magali P. Théodore (2003-2006)
Michael T. Donovan (2004-2005)
Christopher R. Kinsinger (2004-2006)
Emily A. Jarvis (2005-2006)
Jayne Kapur (2005-2006)
J. Fredrik Haeffner (2005-2006)
Fredrick N. Michael (2005-2006)
Colleen B. Stroud (2005-2006)
Stephen L. Garrison (2005-2007)
Cynthia S. Lo (2005-2007)
Rudolph J. Magyar (2005-2007)
John K. Merle (2005-2007)

Chemical Science and Technology Laboratory

National Institute of Standards and Technology

NIST Boulder Labs