PNNL Facilities Master Plan
EMSL Project ID
6690
Abstract
This project is to support the laboratories effort in planning future facilities at PNNL. I will be developing several architectural renderings to be use in public relations and engineering development.
Project Details
Project type
Exploratory Research
Start Date
2003-12-19
End Date
2004-12-21
Status
Closed
Released Data Link
Team
Principal Investigator
Related Publications
Aquino FW, N Govind, and J Autschbach. 2011. "Scalar relativistic computations of nuclear magnetic shielding and g-shifts with the zeroth-order regular approximation and range-separated hybrid density functionals." Journal of Chemical Theory and Computation 7(10):3278-3292. doi:10.1021/ct200408j
Bank TL, RK Kukkadapu, AS Madden, ME Baldwin, and PM Jardine. 2008. "Effects of gamma-sterilization on the physico-chemical properties of natural sediments." Chemical Geology 251(1-4):1-7. doi:10.1016/j.chemgeo.2008.01.003
Berardo E, H Hu, K Kowalski, and MA Zwijnenburg. 2013. "Coupled cluster calculations on TiO2 nanoclusters." Journal of Chemical Physics 139(6):064313-1 to 064313-8.
Hammond JR. 2010. "New Frontiers in Quantum Chemistry Using Supercomputers." Presented by Jeff Hammond (Invited Speaker) at Computation Institute, University of Chicago, IL on June 30, 2010.
Hammond JR, and K Kowalski. 2009. "Parallel Computation of Coupled Cluster Hyperpolarizabilities." Journal of Chemical Physics 130(19):Art. No. 194108.
Hammond JR, K Kowalski, and WA De Jong. 2007. "Dynamic Polarizabilities of Polyaromatic Hydrocarbons Using Coupled-Cluster Linear Response Theory." Journal of Chemical Physics 127:Art. No. 144105. doi:10.1063/1.2772853
Hammond JR, M Valiev, WA De Jong, and K Kowalski. 2007. "Calculations of Molecular Properties in Hybrid Coupled-Cluster and Molecular Mechanics Approach." Journal of Physical Chemistry A 111(25):5492-5498. doi:10.1021/jp070553x
Hammond JR, WA De Jong, and K Kowalski. 2008. "Coupled-Cluster Dynamic Polarizabilities Including Triple Excitations." Journal of Chemical Physics 128:224102-1 - 224102-11. doi:10.1063/1.2929840
Jeff R. Hammond, Karol Kowalski and Wibe A. de Jong, poster presented at the NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL, January 2007.
Jeff R. Hammond, poster presented at the American Conference on Theoretical Chemistry, July 2008.
J. R. Hammond and K. Kowalski, poster presented at the American Chemical Society National Meeting, Spring 2008.
J. R. Hammond and K. Kowalski, talk presented at the American Chemical Society National Meeting, Spring 2008.
J. R. Hammond, presentation given at Harvard (Aspuru-Guzik group) May 2009.
J. R. Hammond, seminar given at Oak Ridge National Laboratory, October 2008.
J. R. Hammond, seminar given at the University of Illinois (Urbana-Champaign), August 2008.
J. R. Hammond, thesis defense presentation, May 2009.
J. R. Hammond, University of Chicago Doctoral Thesis (May 2009). "Coupled-cluster response theory: parallel algorithms and novel applications"
J. R. Hammond, W. A. de Jong and K. Kowalski, talk presented at the American Chemical Society National Meeting, Spring 2007.
K. Kowalski, J. R. Hammond, W. A. de Jong and A. J. Sadlej, J. Chem. Phys. 129, 226101 (2008). "Coupled cluster calculations for static and dynamic polarizabilities of C60." DOI:10.1063/1.3028541
Kowalski K, and M Valiev. 2008. "Non-Iterative Corrections to Equation-of-Motion Coupled Cluster Excited State Energies Based on the Reduced Method of Moments of coupled cluster equation." International Journal of Quantum Chemistry 108(12):2178-2190.
Kowalski K, and M Valiev. 2008. "The Application of High-Level Iterative Coupled-Cluster Methods to the Cytosine Molecule." Journal of Physical Chemistry A 112(24):5538-5541.
Kowalski K, JR Hammond, and WA De Jong. 2007. "Linear Response Coupled Cluster Singles and Doubles Approach with Modified Spectral Resolution of the Similarity Transformed Hamiltonian." Journal of Chemical Physics 127(16):164105 (9). doi:10.1063/1.2795708
Refaely-Abramson S, S Sharifzadeh, N Govind, J Autschbach, JB Neaton, R Baer, and L Kronik. 2012. "Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional." Physical Review Letters 109(22):Article No. 226405. doi:10.1103/PhysRevLett.109.226405
Siebert MR, AJ Aquino, WA De Jong, G Granucci, and WL Hase. 2012. "Potential energy surface for C2H4I2+ dissociation including spin-orbit effects." Molecular Physics 110(19-20):2599-2609. doi:10.1080/00268976.2012.725137
Srebro M, N Govind, WA De Jong, and J Autschbach. 2011. "Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark." Journal of Physical Chemistry A 115(40):10930-10949. doi:10.1021/jp2055409
Stein T, J Autschbach, N Govind, L Kronik, and R Baer. 2012. "Curvature and Frontier Orbital Energies in Density Functional Theory." Journal of Physical Chemistry Letters 3(24):3740-3744.
van Dam HJJ, WA De Jong, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, and M Valiev. 2011. "NWChem: scalable parallel computational chemistry." Wiley Interdisciplinary Reviews: Computational Molecular Science 1(6):888-894. doi:10.1002/wcms.62