Computational Scientist
Computational Scientist


Dr. Amity Andersen is a computational scientist with the Systems Modeling and Computational Science team in PNNL’s Environmental Molecular Sciences Division and the Environmental Molecular Sciences Laboratory (EMSL) user program. Andersen has 16 years of computational and theoretical chemistry experience on a broad range projects in the areas of fuels, soil science, homogeneous and heterogeneous catalysis, chemical and materials spectroscopic characterization, fuel refinery and synthesis, green chemistry synthesis, electrochemistry of fuel cells, battery technologies, radiological material characterization and treatment, transition metal chemistry, and ultrafast chemistry. She has performed modeling and simulation work with various computational groups at PNNL and with external EMSL users, using a wide variety of methods in quantum chemistry, classical molecular dynamics, and quantum mechanics and molecular mechanics. She leads a multimodal soil science EMSL intramural project and participated in a catalytic biomass conversion cooperative research and development project, the EMSL Catalysis Campaign, the EMSL Airborne Soil Organic Particle Campaign, and Basic Enrgy Science Ultrafast Chemistry projects. ​​​​


Research Interest

  • Soil chemistry 

  • Heterogeneous/homogeneous catalysis/electrocatalysis 

  • Energy technologies (fuel cells, batteries, fuels/biofuels) 

  • Materials and catalyst characterization and design 

  • Combustion and atmospheric chemistry 

  • Computational chemistry, modeling, and simulation 


  • PhD in Chemistry (physical, theoretical, and computational emphasis), University of California, Los Angeles (“A Theoretical Investigation of the Mechanism Responsible for the Low-Temperature Autoignition of Dimethyl Ether”), 2004 

  • BS in Chemistry and Mathematics, Westminster College, 1998 

Affiliations and Professional Service

  • American Chemical Society 

  • American Geophysical Union 

  • American Association for the Advancement of Science 

Awards and Recognitions

  • Performance Awards, Accelrys, Inc. (2006 – 2008)  

  • Physical Chemistry Dissertation Award, University of California, Los Angeles (2004) 



Kovarik, L., M. Bowden, A. Andersen, N. R. Jaegers, N. Washton, and J. Szanyi. 2020. "Quantification of High-Temperature Transition Al2O3 and Their Phase Transformations." Angewandte Chemie - International Edition.   


Andersen, A., N. N. Rajput, K. S. Han, H. Pan, N. Govind, K. A. Persson, K. T. Mueller, and V. Murugesan. 2019. "Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane." Chemistry of Materials 31 (7): 2308-2319.   

March, A. M., G. Doumy, A. Andersen, A. Al Haddad, Y. Kumagai, M. F. Tu, J. Bang, C. Bostedt, J. Uhlig, D. R. Nascimento, T. A. Assefa, Z. Németh, G. Vankó, W. Gawelda, N. Govind, and L. Young. 2019. "Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity." Journal of Chemical Physics 151 (14).   

Murugesan, V., J. S. Cho, N. Govind, A. Andersen, M. J. Olszta, K. S. Han, G. Li, H. Lee, D. M. Reed, V. L. Sprenkle, S. Cho, S. K. Nune, and D. Choi. 2019. "Lithium Insertion Mechanism in Iron Fluoride Nanoparticles Prepared by Catalytic Decomposition of Fluoropolymer." ACS Applied Energy Materials 2 (3): 1832-1843.   

Stavila, V., M. E. Foster, J. W. Brown, R. W. Davis, J. Edgington, A. I. Benin, R. A. Zarkesh, R. Parthasarathi, D. W. Hoyt, E. D. Walter, A. Andersen, N. M. Washton, A. S. Lipton, and M. D. Allendorf. 2019. "IRMOF-74(n)-Mg: a novel catalyst series for hydrogen activation and hydrogenolysis of C-O bonds." Chemical Science 10 (42): 9880-9892.   


Ross, M., A. Andersen, Z. W. Fox, Y. Zhang, K. Hong, J. H. Lee, A. Cordones, A. M. March, G. Doumy, S. H. Southworth, M. A. Marcus, R. W. Schoenlein, S. Mukamel, N. Govind, and M. Khalil. 2018. "Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths." Journal of Physical Chemistry B 122 (19): 5075-5086.   


Ghosh, S., A. Andersen, L. Gagliardi, C. J. 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.   

Ok, S., D. W. Hoyt, A. Andersen, J. Sheets, S. A. Welch, D. R. Cole, K. T. Mueller, and N. M. Washton. 2017. "Surface Interactions and Confinement of Methane: A High Pressure Magic Angle Spinning NMR and Computational Chemistry Study." Langmuir 33 (6): 1359-1367.   

Qi, L., R. Alamillo, W. A. Elliott, A. Andersen, D. W. Hoyt, E. D. Walter, K. S. Han, N. M. Washton, R. M. Rioux, J. A. Dumesic, and S. L. Scott. 2017. "Operando Solid-State NMR Observation of Solvent-Mediated Adsorption-Reaction of Carbohydrates in Zeolites." ACS Catalysis 7 (5): 3489-3500.   


Gunaratne, K. D. D., V. Prabhakaran, A. Andersen, G. E. Johnson, and J. Laskin. 2016. "Charge retention of soft-landed phosphotungstate Keggin anions on self-assembled monolayers." Physical Chemistry Chemical Physics 18 (13): 9021-9028.   

Hall, G. B., A. Andersen, N. M. Washton, S. Chatterjee, and T. G. Levitskaia. 2016. "Theoretical Modeling of 99Tc NMR Chemical Shifts." Inorganic Chemistry 55 (17): 8341-8347.   

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).   

Andersen, A., P. N. Reardon, S. S. Chacon, N. P. Qafoku, N. M. 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.   


Chatterjee, S., A. E. Norton, M. K. Edwards, J. M. Peterson, S. D. Taylor, S. A. Bryan, A. Andersen, N. Govind, T. E. Albrecht-Schmitt, W. B. Connick, and T. G. 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.   

Clark, R. A., B. K. McNamara, C. J. Barinaga, J. M. Peterson, N. Govind, A. Andersen, D. G. Abrecht, J. M. Schwantes, and N. E. Ballou. 2015. "Electron Ionization Mass Spectrum of Tellurium Hexafluoride." Inorganic Chemistry 54 (10): 4821-4826.   

Kovarik, L., M. Bowden, D. Shi, N. M. Washton, A. Andersen, J. Z. Hu, J. Lee, J. Szanyi, J. H. Kwak, and C. H. F. Peden. 2015. "Unraveling the Origin of Structural Disorder in High Temperature Transition Al2O3: Structure of θ- Al2O3." Chemistry of Materials 27 (20): 7042-7049.   


Andersen, A., S. M. Kathmann, M. A. Lilga, K. O. Albrecht, R. T. Hallen, and D. Mei. 2014. "Effects of potassium doping on CO hydrogenation over MoS2 catalysts: A first-principles investigation." Catalysis Communications 52: 92-97.   

Gunaratne, K. D. D., G. E. 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.   


Andersen, A., S. M. Kathmann, M. A. Lilga, K. O. Albrecht, R. T. Hallen, and D. Mei. 2012. "First-principles characterization of potassium intercalation in hexagonal 2H-MoS2." Journal of Physical Chemistry C 116 (2): 1826-1832.   


Andersen, A., S. M. Kathmann, M. A. Lilga, K. O. Albrecht, R. T. Hallen, and D. Mei. 2011. "Adsorption of potassium on MoS2(100) surface: A first-principles investigation." Journal of Physical Chemistry C 115 (18): 9025-9040.   

Govind, N., K. Lopata, R. Rousseau, A. Andersen, and K. Kowalski. 2011. "Visible light absorption of N-doped TiO2 rutile using (LR/RT)-TDDFT and active space EOMCCSD calculations." Journal of Physical Chemistry Letters 2 (21): 2696-2701.   

Lebarbier, V. M., D. Mei, D. H. Kim, A. Andersen, J. L. Male, J. E. Holladay, R. 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.   


Andersen, A., and E. A. Carter. 2008. "First-principles-derived kinetics of the reactions involved in low-temperature dimethyl ether oxidation." Molecular Physics 106 (2-4): 367-396.   

Andersen, A., and E. A. Carter. 2008. "First-principles-derived kinetics of the reactions involved in low-temperature dimethyl ether oxidation (Molecular Physics (2008) 106:2-4 (367-396))." Molecular Physics 106 (7): 965.   

Andersen, A., N. Govind, and L. Subramanian. 2008. "Theoretical study of the mechanism behind the para-selective nitration of toluene in zeolite H-Beta." Molecular Simulation 34 (10-15): 1025-1039.   


Andersen, A., and E. A. Carter. 2006. "Insight into selected reactions in low-temperature dimethyl ether combustion from Born-Oppenheimer molecular dynamics." Journal of Physical Chemistry A 110 (4): 1393-1407.   


Andersen, A., and E. A. Carter. 2003. "Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate." Journal of Physical Chemistry A 107 (44): 9463-9478.   


Andersen, A., and E. A. Carter. 2002. "First-principles dynamics along the reaction path of CH3CH2 + O2 → H2C=CH2 + HOO: evidence for vibronic state mixing and neutral hydrogen transfer." Journal of Physical Chemistry A 106 (42): 9672-9685.   

Andersen, A., and E. A. Carter. 2002. "A hybrid density functional theory study of the low-temperature dimethyl ether combustion pathways. I: Chain-propagation." Israel Journal of Chemistry 42 (2-3): 245-260.   


Andersen, A., F. Muntean, D. Walter, C. Rue, and P. B. Armentrout. 2000. "Collision-Induced Dissociation and Theoretical Studies of Mg+ Complexes with CO, CO2, NH3, CH4, CH3OH, and C6H6." Journal of Physical Chemistry A 104 (4): 692-705.