Joint Appointment
Joint Appointment

Publications

2020

  • Dembowski M., M.P. Prange, M. Pouvreau, T.R. Graham, M.E. Bowden, A.T. N'Diaye, and G.K. Schenter, et al. 2020. "Inference of Principal Species in Caustic Aluminate Solutions Through Solid-State Spectroscopic Characterization." Dalton Transactions 49, no. 18:5869-5880. PNNL-SA-150681. doi:10.1039/d0dt00229a
  • Martinez Baez E., R. Feng, C.I. Pearce, G.K. Schenter, and A.E. Clark. 2020. "AI-27 NMR chemical shift of Al(OH)4- calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems." Journal of Chemical Physics 152, no. 13:Article No. 134303. PNNL-SA-150302. doi:10.1063/1.5144294
  • Servis M.J., A.P. Mccue, A.J. Casella, and A.E. Clark. 2020. "The role of surfactant force field on the properties of liquid/liquid interfaces." Fluid Phase Equilibria 511. PNNL-SA-148234. doi:10.1016/j.fluid.2020.112497
  • Servis M.J., E. Martinez Baez, and A.E. Clark. 2020. "Hierarchical Phenomena in Multicomponent Liquids: Simulation Methods, Analysis, Chemistry." Physical Chemistry Chemical Physics. PCCP 22, no. 18:9850-9874. PNNL-SA-150460. doi:10.1039/D0CP00164C

2019

  • Semrouni D., H. Wang, S.B. Clark, C.I. Pearce, K. Page, G.K. Schenter, and D.J. Wesolowski, et al. 2019. "Resolving Local Configurational Contributions to X-ray and Neutron Radial Distribution Functions Within Solutions of Concentrated Electrolytes - A Case Study of Concentrated NaOH." Physical Chemistry Chemical Physics. PCCP 21, no. 13:6828-6838. PNNL-SA-139609. doi:10.1039/c8cp06802j
  • Stetina T.F., S. Sun, D. Lingerfelt, A.E. Clark, and X. Li. 2019. "The Role of Excited State Proton Relays on the Photochemical Dynamics of Water Nanodroplets." Journal of Physical Chemistry Letters 10, no. 13:3694-3698. PNNL-SA-143018. doi:10.1021/acs.jpclett.9b01062
  • Zhou T., E. Martinez Baez, G.K. Schenter, and A.E. Clark. 2019. "PageRank as a Collective Variable to Study Complex Chemical Transformations and Their Energy Landscapes." Journal of Chemical Physics 150, no. 13:Article No. 134102. PNNL-SA-132298. doi:10.1063/1.5082648

2018

  • Graham T.R., D. Semrouni, E. Mamontov, A.J. Ramirez-Cuesta, K. Page, A.E. Clark, and G.K. Schenter, et al. 2018. "Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium-Hydroxide-Aluminate Solutions." Journal of Physical Chemistry B 122, no. 50:12097-12106. PNNL-SA-138723. doi:10.1021/acs.jpcb.8b09375
  • Graham T.R., K. Han, M. Dembowski, A. Krzysko, X. Zhang, J.Z. Hu, and S.B. Clark, et al. 2018. "27Al Pulsed Field Gradient, Diffusion-NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions." Journal of Physical Chemistry B 122, no. 48:10907-10912. PNNL-SA-138291. doi:10.1021/acs.jpcb.8b10145
  • Graham T.R., M. Dembowski, E. Martinez Baez, X. Zhang, N.R. Jaegers, J.Z. Hu, and M.S. Gruszkiewicz, et al. 2018. "In-Situ 27Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions Above and Below Saturation with Respect to Gibbsite." Inorganic Chemistry 57, no. 19:11864-11873. PNNL-SA-132754. doi:10.1021/acs.inorgchem.8b00617
  • Pouvreau M., M. Dembowski, S.B. Clark, J.G. Reynolds, K.M. Rosso, G.K. Schenter, and C.I. Pearce, et al. 2018. "Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation." Journal of Physical Chemistry B 122, no. 29:7394-7402. PNNL-SA-132755. doi:10.1021/acs.jpcb.8b04377
  • Wildman A., E. Martinez Baez, J.L. Fulton, G.K. Schenter, C.I. Pearce, A.E. Clark, and X. Li. 2018. "Anticorrelated contributions to pre-edge features of aluminate near-edge X-ray absorption spectroscopy in concentrated electrolytes." Journal of Physical Chemistry Letters 9, no. 10:2444-2449. PNNL-SA-132753. doi:10.1021/acs.jpclett.8b00642

2017

  • Kelley M.P., A. Davis, B.H. Clowers, A.E. Clark, and S.B. Clark. 2017. "Acceleration of Metal-Ligand Complexation Kinetics by Electrospray Ionization." Analyst 142, no. 23:4468-4475. doi:10.1039/c7an01142c

2014

  • Samuels A.C., C.A. Boele, K.T. Bennett, S.B. Clark, N. Wall, and A.E. Clark. 2014. "Integrated Computational and Experimental Protocol for Understanding Rh(III) Speciation in Hydrochloric and Nitric Acid Solutions." Inorganic Chemistry 53, no. 23:12315-12322. doi:10.1021/ic501408r

2013

  • Kuta J., Z. Wang, K. Wisuri, M.F. Wander, N. Wall, and A.E. Clark. 2013. "The surface structure of a-uranophane and its interaction with Eu(III) - An integrated computational and fluorescence spectroscopy study." Geochimica et Cosmochimica Acta 103. PNNL-SA-88311. doi:10.1016/j.gca.2012.10.056
  • Parmar P., K.A. Peterson, and A.E. Clark. 2013. "Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions." Journal of Physical Chemistry A 117, no. 46:11874-11880. doi:10.1021/jp403078j

2012

  • Ghadar Y., and A.E. Clark. 2012. "Coupled-cluster, Möller Plesset (MP2), Density Fitted Local MP2, and Density Functional Theory Examination of the Energetic and Structural Features of Hydrophobic Solvation: Water and Pentane." Journal of Chemical Physics 136, no. 5:054305. doi:10.1063/1.3679933
  • Ozkanlar A., and A.E. Clark. 2012. "Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model." Journal of Chemical Physics 136, no. 20:204104. doi:10.1063/1.4719937

2011

  • Kuta J., M.F. Wander, Z. Wang, S. Jiang, N. Wall, and A.E. Clark. 2011. "Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser Induced Flourescence Studies." Journal of Physical Chemistry C 115, no. 43:21120-21127. PNNL-SA-77129. doi:10.1021/jp204633g
  • Ozkanlar A., J.L. Cape, J.K. Hurst, and A.E. Clark. 2011. "“Covalent Hydration” Reactions in Model Monomeric Ru 2,2'-Bipyridine Complexes: Thermodynamic Favorability as a Function of Metal Oxidation and Overall Spin States." Inorganic Chemistry 50, no. 17:8177-8187. doi:10.1021/ic200646h

2010

  • Kuta J., and A.E. Clark. 2010. "Trends in Aqueous Hydration Across the 4f Period Assessed by Reliable Computational Methods." Inorganic Chemistry 49, no. 17:7808-7817. doi:10.1021/ic100623y

2009

  • Kvamme B., M.F. Wander, and A.E. Clark. 2009. "The Role of Basis Set Superposition Error in Water Addition Reactions to Ln(III) Cations." International Journal of Quantum Chemistry 109, no. 11:2474-2481. doi:10.1002/qua.22139

2008

  • Clark A.E. 2008. "Density Functional and Basis Set Dependence of Hydrated Ln(III) Properties." Journal of Chemical Theory and Computation 4, no. 5:708-718. doi:10.1021/ct700317p
  • Dinescu A., and A.E. Clark. 2008. "Thermodynamic and Structural Features of Aqueous Ce(III)." Journal of Physical Chemistry A 112, no. 44:11198-11206. doi:10.1021/jp8076408
  • Wander M.C., and A.E. Clark. 2008. "Structural and Dielectric Properties of Quartz-Water Interfaces." Journal of Physical Chemistry C 112, no. 50:19986-19994. doi:10.1021/jp803642c