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Fundamental and Computational Sciences Directorate

Staff information

Amity Andersen

Interfacial Sciences & Simulation
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-83
Richland, WA 99352

PNNL Publications


  • Andersen A. 2017. "Soil Organic Matter (SOM): Molecular Simulations." In Encyclopedia of Soil Science, Third Edition, ed. R Lal, pp. 2166-2171.  CRC Press, BOCA RATON, FL.  doi:10.1081/E-ESS3-120053887
  • Ghosh S, A Andersen, L Gagliardi, CJ Cramer, and N Govind. 2017. "Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians." Journal of Chemical Theory and Computation 13(9):4410-4420.  doi:10.1021/acs.jctc.7b00618
  • Ok S, DW Hoyt, A Andersen, J Sheets, S Welch, DR Cole, KT Mueller, and NM Washton. 2017. "Surface Interactions and Confinement of Methane: A High Pressure Magic Angle Spinning NMR and Computational Chemistry Study." Langmuir 33(6):1359-1367.  doi:10.1021/acs.langmuir.6b03590
  • Qi L, R Alamillo, WA Elliott, A Andersen, DW Hoyt, ED Walter, KS Han, NM Washton, RM Rioux, JA Dumesic, and SL Scott. 2017. "Operando Solid-State NMR Observation of Solvent-Mediated Adsorption-Reaction of Carbohydrates in Zeolites." ACS Catalysis 7(5):3489-3500.  doi:10.1021/acscatal.7b01045


  • Andersen A, PN Reardon, SS Chacon, N Qafoku, NM Washton, and M Kleber. 2016. "Protein-mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure." Langmuir 32(24):6194-6209.  doi:10.1021/acs.langmuir.6b01198
  • Gunaratne KDD, V Prabhakaran, A Andersen, GE Johnson, and J Laskin. 2016. "Charge Retention of Soft-Landed Phosphotungstate Keggin Anions on Self-Assembled Monolayers." Physical Chemistry Chemical Physics. PCCP 18(13):9021-9028.  doi:10.1039/C5CP06954H
  • Hall GB, A Andersen, NM Washton, S Chatterjee, and TG Levitskaia. 2016. "Theoretical modeling of 99Tc NMR chemical shifts." Inorganic Chemistry 55(17):8341-8347.  doi:10.1021/acs.inorgchem.6b00458
  • Nandipati G, N Govind, A Andersen, and A Rohatgi. 2016. "Self-Learning Kinetic Monte Carlo Simulations of Al Diffusion in Mg." Journal of Physics: Condensed Matter 28(15):Article No. 155001.  doi:10.1088/0953-8984/28/15/155001


  • Chatterjee S, AE Norton, MK Edwards, JM Peterson, SD Taylor, SA Bryan, A Andersen, N Govind, TE Albrecht-Schmitt, W Connick, and TG Levitskaia. 2015. "Highly Selective Colorimetric and Luminescence Response of a Square-Planar Platinum(II) Terpyridyl Complex to Aqueous TcO4?." Inorganic Chemistry 54(20):9914-9923.  doi:10.1021/acs.inorgchem.5b01664
  • Clark RA, BK McNamara, CJ Barinaga, JM Peterson, N Govind, A Andersen, DG Abrecht, JM Schwantes, and NE Ballou. 2015. "Electron Ionization Mass Spectrum of Tellurium Hexafluoride." Inorganic Chemistry 54(10):4821-4826.  doi:10.1021/acs.inorgchem.5b00342
  • Levitskaia TG, A Andersen, S Chatterjee, GB Hall, ED Walter, and NM Washton. 2015. Spectroscopic Properties of Tc(I) Tricarbonyl Species Relevant to the Hanford Tank WastePNNL-25000, Pacific Northwest National Laboratory, Richland, WA. 


  • Andersen A, SM Kathmann, MA Lilga, KO Albrecht, RT Hallen, and D Mei. 2014. "Effects of Potassium Doping on CO Hydrogenation Over MoS2 Catalysts: A First-Principles Investigation." Catalysis Communications 52:92-97.  doi:10.1016/j.catcom.2014.02.011
  • Gunaratne KDD, GE Johnson, A Andersen, D Du, W Zhang, V Prabhakaran, Y Lin, and J Laskin. 2014. "Controlling the Charge State and Redox Properties of Supported Polyoxometalates via Soft Landing of Mass Selected Ions." Journal of Physical Chemistry C 118(48):27611-27622.  doi:10.1021/jp505050m


  • Andersen A, SM Kathmann, MA Lilga, KO Albrecht, RT Hallen, and D Mei. 2012. "First-principles characterization of potassium intercalation in the hexagonal 2H-MoS2." Journal of Physical Chemistry C 116(2):1826-1832.  doi:10.1021/jp206555b


  • Andersen A, N Govind, and L Subramanian. 2011. "Theoretical Study of the Mechanism Behind the para-Selective Nitration of Toluene in Zeolite H-Beta." Chapter 1 in Industrial Applications of Molecular Simulations, ed. Marc Meunier, pp. 1-22.  CRC Press, Boca Raton, FL. 
  • Andersen A, SM Kathmann, MA Lilga, KO Albrecht, RT Hallen, and D Mei. 2011. "Adsorption of Potassium on the MoS2(100) Surface: A First-Principles Investigation." Journal of Physical Chemistry C 115(18):9025-9040.  doi:10.1021/jp110069r
  • Govind N, KA Lopata, RJ Rousseau, A Andersen, and K Kowalski. 2011. "Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations." The Journal of Physical Chemistry Letters 2(21):2696-2701.  doi:10.1021/jz201118r
  • Lebarbier VMC, D Mei, DH Kim, A Andersen, JL Male, JE Holladay, RJ Rousseau, and Y Wang. 2011. "Effects of La2O3 on the mixed higher alcohols synthesis from syngas over Co catalysts: A combined theoretical and experimental study." Journal of Physical Chemistry C 115(35):17440-17451.  doi:10.1021/jp204003q


  • Govind N, RJ Rousseau, A Andersen, and K Kowalski. 2010. "Visible-Light Photoresponse of Nitrogen-Doped TiO2: Excited State Studies using Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods." In Materials Research Society Symposium Proceedings, Symposium Y: Computational Approaches to Materials for Energy, vol. 1263, pp. Paper No. 1263-Y04-06.  Materials Research Society, Warrendale, PA.  doi:10.1557/PROC-1263-Y04-06

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