Skip to main content Skip to navigation
Department of Chemistry Aurora Clark Group



Servis, M. J.; Sadhu, B.; Soderholm, L.; Clark, A. E. Amphiphile Conformation Impacts Aggregate Morphology and Solution Structure Across Multiple Lengthscales. Journal of Molecular Liquids2021, accepted.  ChemRxiv preprint:

Kumar, N.; Clark, A. E. Unexpected Inverse Correlations and Cooperativity in Ion-pair Phase Transfer, Chemical Science, 2021, accepted. ChemRxiv preprint:

Prange, M.; Graham, T.; Gorniak, R.; Pouvreau, M.; Dembowski, M.; Wang, H.-W.; Daemen, L.; Schenter, G.; Bowden, M.; Nienhuis, E.; Rosso, K.; Clark, A. E.; Pearce, C. Theory-Guided Inelastic Neutron Scattering of Crystalline Alkaline Aluminate Salts Bearing Principal Motifs of Solution-State Species. Inorganic Chemistry2021, accepted.

Clark, A. R.; Adams, H. A.; Hernandez, R.; Krylov, A.; Niklasson, A.; Sarupria, S.; Wang, Y.; Wild, S.; Yang, Q. The Middle Science: Traversing Scale in Complex Many-body Systems. ACS Central Science, 2021, In-Focus article. DOI: 10.1021/acscentsci.1c00685 Supplementary Cover art.

Pamidighantam, S.; Coulter, E.; Christie, M.; Clark, A. E. DELTA-Topology: A Science Gateway for Experimental and Computational Chemical Data Analysis Using Topological Models. Proceedings of Practice & Experience in Advanced Research Computing (PEARC ’21), ACM, New York 2021, Accepted.

Le, H. M.; Guagliardo, M.; Gorden, A. E. V.; Clark, A. E. Ensemble Effects of Explicit Solvation on Allylic Oxidation, Dalton Transactions, 2021, 50, 9259 – 9268. DOI: 10.1039/D1DT00785H

Edens, L.; Alvarado, E.; Singh, A.; Morris, J.; Schenter, G.; Chun, J.; Clark, A. E. Shear Stress Dependence of Force Networks in 3D Dense Suspensions. Soft Matter2021, DOI: 10.1039/D1SM00184A.

Servis, M. J.; Clark, A. E. Cluster Identification Using Modularity Optimization to Uncover Chemical Heterogeneity in Complex Solutions, Journal of Physical Chemistry B2021ASAP article, DOI: 10.1021/acs.jpca.0c11320

Nayak, S.; Kuma, R.; Liu, Z.;# Qiao, B.; Clark, A. E.; Uysal, A. Origins of Clustering of Metalate-Extractant Complexes in Liquid-Liquid Extraction. ACS Applied Materials and Interfaces, 2021, ASAP article

Liu, Z.; Clark, A. E. An Octanol Hinge Opens the Door to Water Transport, Chemical Science, 2021, Advance article,  DOI: 10.1039/D0SC04782A.

Kumar, N.; Sadhu, B.; Clark, A. E. Essential Aspects of Solvent Effects and Solution Conditions Upon the Modeling and Simulation of Lanthanide and Actinide Complexes, in Computational Actinide and Lanthanide Chemistry, ed. Windus, T.; Pederson, C.; Penchoff, D. ACS Books2021 Accepted.

Kumar, N.;# Servis, M.; Clark, A. E.  Uranyl Speciation in the Presence of Ion Gradients at the Electrolyte/Organic Interface, Solvent Extraction and Ion Exchange, 2021, ASAP article.

Hu, Y.; Ounkham, P.; Marsalek, O.; Markland, T. E.; Krishnamoorthy, B.; Clark, A. E. Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics Frontiers in Chemistry, 2021, ASAP article, DOI:10.3389/fchem.2021.624937.

Mirth, J.; Zhai, Y.; Bush, J.; Alvarado, E. G.; Jordan, H.; Krishnamoorthy, B.; Pflaum, M.; Clark, A. E.; Z. Y.; Adams, H. Representations of Energy Landscapes by Sublevelset Persistent Homology: An Example with n-Alkanes Journal of Chemical Physics, 2021, Accepted. arXiv:2011.00918



Lu, L.; Wildman, A.; Jenkins, A. J.; Young, L.; Clark, A. E.; Li, X. The “Hole” Story in Ionized Water from the Perspective of Ehrenfest Dynamics Journal of Physical Chemistry Letters, 2020, ASAP article. DOI: 10.1021/acs.jpclett.0c02987

Pouvreau, M.; Martinez-Baez, E.; Dembowski, M.; Pearce, C.; Schenter, G. K.; Rosso, K. M.; Clark, A. E. Mechanisms of Al3+dimerization in alkaline solution, Inorganic Chemistry, 2020, 59, 18181-18189. DOI:

Jones, B. M.; Hang, H.; Alexsandrov, A.; Smith, W.; Clark, A. E.; Li, X.; Orlando, T. M. Efficient Intermolecular Energy Exchange and Soft-ionization of Water at Nanoplatelet Interfaces, Journal of Physical Chemistry Letters, 2020ASAP article, DOI:  10.1021/acs.jpclett.0c02911.

Servis, M. J.; Piechowicz, M.; Shkrob, I. A.; Soderholm, L.; Clark, A. E. Amphiphile organization in organic solutions: an alternative explanation for small angle X-ray scattering features in malonomide/alkane mixtures, Journal of Physical Chemistry B, 2020124, 10822. DOI:  10.1021/acs.jpcb.0c07080.

Pope, D. J.; Prange, M. P.; Rosso, K. M.; Clark, A. E. Rethinking the Magnetic Properties of Lepidocrocite: A Density Functional Theory and Cluster Expansion Study. Journal of Applied Physics, 2020, 128, 103906.

Alvarado, E.; Liu, Z.; Servis, M. J. ; Krishnamoorthy, B.; Clark, A. E. A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces, Journal of Chemical Theory and Computation, 2020, ASAP article. DOI: 10.1021/acs.jctc.0c00260, Supplementary Cover.

Dembowski, M.; Prange, M.; Pouvrea; u, M.+; Graham, T.+; Bowden, M.; N-Diaye, A.; Schenter, G.; Clark, S.; Clark, A. E.; Rosso, K.; Pearce, C.  Inference of Principle Species in Caustic Aluminate Solutions Through Solid-State Spectroscopic Characterization. Dalton Transactions, 2020, 49, 5869-5880. DOI: 1039/D0DT00229A.

Graham, T.; Gorniak, R.; Dembowski, M.; Zhang, X.; Clark, S.; Pearce, C.; Clark, A. E.; Rosso, K. Solid-State Recrystallization Pathways of Sodium Aluminate Hydroxy Hydrates. Inorganic Chemistry, 2020, 59, 6857-6865. DOI:  10.1021/acs.inorgchem.0c00258

Kumar, N. ; Servis, M. J.; Liu, Z.; Clark, A. E. Competitive Interactions at Electrolyte/Octanol Interfaces – A Molecular Perspective. Journal of Physical Chemistry C. 2020, 124, 10924–10934 DOI: 10.1021/acs.jpcc.0c00302, Supplementary Cover

Servis, M. J.; Martinez-Baez, E.; Clark, A. E. Hierarchical Phenomena in Multicomponent Liquids: Methods, Analysis, Chemistry. Physical Chemistry Chemical Physics 2020, 22, 9850-9874.  DOI: 10.1039/D0CP00164C. Invited Perspective, Back cover.

Martinez-Baez, E.; Pearce, C.; Schenter, G.; Clark, A. E. 27Al 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. 2020. 152, 134303. DOI: 10.1063/1.5144294

Servis, M. J.; McCue, A.; Casella, A. J.; Clark, A. E. The role of surfactant force field on the properties of liquid/liquid interfaces. Fluid Phase Equilibria. 2020. 511, 112497. DOI: 10.1016/j.fluid.2020.112497



Servis, M.; Liu, Z.; Martinez-Baez, E.; Su, J.; Stetina, T.; Wildman, A.; Newcomb, K.+; Autshbach, J.; Dixon, D. A.; Maginn, E. J.; Batista, E. R.; Yang, P.; Li, X.; Clark, A. E. Solvent Extraction Through the Lens of Advanced Modeling and Simulation, in Ion Exchange and Solvent Extraction, 2019, Ed. Bruce Moyer, CRC Press. ISBN: 9781315114378

Stetina, T. F.;  Sun, S.;  Lingerfelt, D. B.;  Clark, A. E.;  Li, X.  The Role of Excited-State Proton Relays in the Photochemical Dynamics of Water Nanodroplets,  J. Phys. Chem. Lett. 2019, 10, 3694-3698. DOI: 10.1021/acs.jpclett.9b01062  Supplementary Cover Art , ** listed as a “most read” article

Graham, T. R.; Pope, D. J.; Ghadar, Y.; Clark, S.; Clark A. E.; Saunders, S. R. Alcohol Clustering Mechanisms in Supercritical Carbon Dioxide Using Pulsed-Field Gradient, Diffusion NMR and Network Analysis: Feedback on Stepwise Self-Association Models, J. Phys. Chem. B 2019,123, 5316-5323. DOI:  10.1021/acs.jpcb.9b02305

Shedge, S. V.; Zuehlsdorff, T. J.; Servis, M. J.; Clark, A. E.; Isborn, C. M. The Effect of Ions on the Optical Absorption Spectra of Aqueously Solvated Chromophores, J.Phys. Chem. A 2019, 123, 6175-6184. DOI: 10.1021/acs.jpca.9b03163

Zhou, T.; Martinez-Baez, E.; Schenter, G.; Clark, A. E.PageRank as a Collective Variable to Study Complex Chemical Transformations and Their Energy Landscapes, Journal of Chemical Physics, 2019, 150, 134102. DOI: 10.1063/1.5082648

Clark, A. E. Amphiphile Based Complex Fluids – The Self-assembly Ensemble as Protagonist. ACS Central Science, 2019, 5, 10-12. Invited article. DOI: 10.1021/acscentsci.8b00927

Semrouni, D.; Wang, H.-W.;Clark, S. B.; Pearce,C.; Page, K.; Wesolowski, D. J.; Stack, A. G.; Clark, A. E. Resolving Local Configurational Contributions to X-ray and Neutron Scattering Radial Distribution Functions Within Solutions of Concentrated Electrolytes – A Case Study of Concentrated NaOH, Phys. Chem. Chem. Phys., 2019, 21, 6828 – 6838. DOI: 10.1039/C8CP06802J,  Inside Cover Art

Edens, L. E.; Pednekar, S.; Morris, J. F.; Schenter, G. K.; Clark, A. E.; Chun, J.Network Theory Analyses Reveal Hierarchical Structure Relationships to the Viscosity of Athermal Suspensions from Contact Force Networks, Phys. Rev. E, 2019, 99, In Press. arXiv: 1809.04239, DOI: 10.1103/PhysRevE.99.012607

Servis, M. ; Clark, A. E. Interfacial heterogeneity is essential to water extraction into organic solvents, Phys. Chem. Chem. Phys., 2019, 21, 2866 – 2874. DOI: 10.1039/C8CP06450D. Front Cover art, listed as 2018 Hot Article by PCCP

Stetina, T.; Clark, A. E.; Li, X.Predicted X-ray absorption signatures of hydrogen-bond structure in water-alcohol solutions, International Journal of Quantum Chemistry,2019, 119, e25802 DOI: 10.1002/qua.25802.


Rock, W.; Qiao, B.; Zhou, T.;Clark, A. E.; Uysal, A.Heavy Anion Complex Creates a Unique Water Structure at a Soft Charged Interface, J. Phys. Chem. C, 2018, 122, 29228-29236DOI:10.1021/acs.jpcc.8b08419,  Cover article.

Graham, T. R.; Semrouni, D. Mamontov, E.; Ramirez-Cuesta, A.; Page, K.; Clark, A. E.; Schenter, G. K.; Pearce, C. I.; Stack, A. G.; Wang, H.-S. Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient Sodium-Hydroxide-Aluminate Solutions. J. Phys. Chem. B. 2018, 122, 12097-121106. DOI:10.1021/acs.jpcb.8b09375 Cover article

Servis, M.; Liu, Z.; Martinez-Baez, E.; Su, J.; Stetina, T.; Wildman, A.; Newcomb, K.; Autshbach, J.; Dixon, D. A.; Maginn, E. J.; Batista, E. R.; Yang, P.; Li, X.; Clark, A. E.Solvent Extraction Through the Lens of Advanced Modeling and Simulation, in Ion Exchange and Solvent Extraction, 2018, In Press, Ed. Bruce Moyer, CRC Press.

Graham, T.; Han, K. S.; Dembowski, M.; Krzysko, A.; Zhang, X.; Hu, Jian Z.; Clark, S.; Clark, A. E.; Schenter, G.; Rosso, K.; Pearce, Carolyn.27Al Pulsed Field Gradient, Diffusion-NMR Spectroscopyof Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions. Journal of Physical Chemistry B, 2018, 122, 10907-10912. DOI:10.1021/acs.jpcb.8b10145

Servis, M. ; Wu, D.; Shafer, J.; Clark, A. E. Square supramolecular assemblies of uranyl complexes in organic solvents, Chemical Communications, 201854,10064 – 10067. DOI: 10.1039/C8CC05277H.

Kelley, M. P ; Yang, P.; Clark, S. B.; Clark, A. E.Competitive Interactions Within Cm(III) Solvation in Binary Water/Methanol Solutions, Inorganic Chemistry, 2018, 57, 10050-10058. DOI:10.1021/acs.inorgchem.8b01214.

Graham, T. R.; Dembowski, M.; Martinez-Baez, M.; Zhang, X.; Jaegers, N. R.; Hu, J.; Gruszkiewicz, M. S.; Wang, H.-W.; Stack, A. G.; Bowden, M. E.; Delegard, C. H.; Schenter, G. K.; Clark, A. E.; Clark, S. B.; Felmy, A. R.; Rosso, K. M.; Pearce, C. I.In-Situ 27Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions Above and Below Saturation with Respect to Gibbsite, Inorganic Chemistry, 2018, 57, 11864-11873. DOI:10.1021/acs.inorgchem.8b00617.

Pouvreau, M.; Dembowski, M.; Clark, S. B.; Reynolds, J. G.; Rosso, K. M,; Schenter, G. K, Pearce, C. I.; Clark, A. E.Ab Initio Molecular Dynamics Reveal Spectroscopic Sibling and Ion-Pairing as New Challenges for Elucidating Pre-Nucleation Aluminum Speciation, Journal of Physical Chemistry B, 2018, 122, 7394-7402. DOI: 10.1021/acs.jpcb.8b04377.

Wildman, A.; Martinez-Baez, E.; Fulton, J.; Schenter, G.; Pearce, C.; Clark, A. E.; Li, X. Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes, Journal of Physical Chemistry Letters, 2018, 9, 2444-2449. DOI: 10.1021/acs.jpclett.8b00642.

Sydora, O.L.; Hart, R. T.; Eckert, N.; Martinez-Baez, E.; Clark, A. E.; Benmore, C. J. A Homoleptic Chromium(III) Carboxylate, Dalton  Transactions, 2018, 47, 4790-4793.DOI: 10.1039/C8DT00029H.

Clark, A. E.; Braley, J.; Yang, P. Coordination of Actinides and the Chemistry Behind Solvent Extraction, Experimental and Theoretical Approaches to Actinide Chemistry, Wiley, 2018, DOI: 10.1002/9781119115557.ch5ISBN: 978-1-119-11552-6.


Kelley, M. P.#;Davis, A.#; Clowers, B.; Clark, A. E.; Clark, S. B.Acceleration of Metal-Ligand Complexation Kinetics by Electrospray Ionization. The Analyst, 2017, 142, 4468-4475. DOI: 10.1039/C7AN01142C

Zhou, T.; #Bai, P.;#Siepmann, J. I.; Clark, A. E.Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites, Journal of Physical Chemistry C, 2017, 121, 22015 DOI: 10.1021/acs.jpcc.7b04991

Zhou, T.#; McCue, A.#; Ghadar, Y,+; Bako, I.; Clark, A. E. Structural and Dynamic Heterogeneity of Capillary Wave Fronts at Aqueous Interfaces, Journal of Physical Chemistry B, 2017, 121, 9052-9062.DOI: 10.1021/acs.jpcb.7b07406

Freiderich, J. W.;#Burn, A. G.;#Martin, L. R.; Nash, K. L.; Clark, A. E.A Combined Density Functional Theory and Spectrophotometry Study of the Bonding Interactions of [NpO2·M]4+Cation-Cation Complexes, Inorganic Chemistry, 2017,56,4788–4795. DOI:10.1021/acs.inorgchem.6b02369.

Hayes, T. R.;#Bottorff, S. C.;#Slocumb, W. S.;*Barnes, C. L.;*Clark, A. E.; Benny, P. D.Influence of Bidentate Ligand Donor Types on the Formation and Stability in 2+1 fac-[MI(CO)3]+(M = Re, 99mTc) Complexes, Dalton Transactions, 2017, 46, 1134-1144 DOI: 10.1039/c6dt04282a.


Wu, J.; Kucukkal, M.; Clark, A. E. H2 Adsorbed Site-to-Site Electronic Delocalization Within IRMOF-1: Understanding Non-negligible Interactions at High Pressure. Materials. 2016, 9, 578.

Kelley, M. P.; Yang, P.; Clark, S. B.; Clark, A. E. Structural and Thermodynamics Properties of the Curium(III) Ion Solvated by Water and Methanol. Inorganic Chemistry, 2016, 55, 4992-4999.

Ghadar, Y.; Christensen S.; Clark A. E. Influence of Aqueous Ionic Strength Upon Liquid:Liquid Interfacial Structure, Special Issue of Fluid Phase Equilibria, 2016, 55, 126-134. Invited article – special issue Aqueous Solutions: Bulk Fluids and Interfaces.


Clark, A. E. Intermolecular Network Theory: A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions. In Annual Reports in Computational Chemistry; Dixon, D. A., Ed., 2015, pp 313–359

Kelley, M.;#Donley, A.;#Clark, S.; Clark, A. E. Structure and Dynamics of NaCl Ion Pairing in Solutions of Water and Methanol, Journal of Physical Chemistry, B2015, 119, 15652-15661. DOI: 10.1021/acs.jpcb.5b07492

Knorr, F.; McHale, J. L.; Clark, A. E.; Marchioro, A.; Moser, J. –E. Dynamics of Interfacial Electron Transfer from Betanin to Nanocrystalline TiO2: The Pursuit of Two-Electron Injection. Journal of Physical Chemistry C, 2015 119, 19030–19041.

Clark, A. E.; Samuels, A.; Wisuri, K.; Landstrom, S.; Saul, T. Sensitivity of Solvation Environment to Oxidation State and Position in the Early Actinide Period, Inorganic Chemistry, 2015, 54, 6216-6225.

Ghadar, Y.; Parmar, P.; Samuels, A.; Clark, A. E. Solutes at the Liquid:Liquid Phase Boundary – Solubility and Solvent Conformational Response Alter Interfacial Microsolvation Reactions, Journal of Chemical Physics, 2015, 142, 104707.

 Samuels, A. C.; Victor, E. M.; Clark, A. E.; Wall. N. A.  Rh(III) Extraction by Phosphinic Acids Solvent Extraction and Ion Exchange, 2015, 33, 418-428.

Parmar, P.; Samuels, A.; Clark, A. E. Applications of Polarizable Continuum Models to Determine Accurate Solution-phase Thermochemical Values Across a Broad Range of Cation Charge – The Case of U(III-VI), Journal of Chemical Theory and Computation, 2015, 11, 55-63


Parmar, P., Peterson, K. A.; Clark, A. E. Static Electric Dipole Polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) Ions Journal of Chemical Physics, 2014, 141, 234304.

Samuels, A.; Boele, C. A.; Bennett, K. T.; Clark, S. B .; Wall, N. A.; Clark, A. E. An Integrated Computational and Experimental Protocol for Understanding Rh(III) Speciation in Hydrochloric and Nitric Acid Solutions Inorganic Chemistry, 201453, 12315-12322.

Ozkanlar, A.; Zhou, T.; Clark, A. E. Towards a Unified Descriptions of Hydrogen Bond Networks of Liquid Water: A Dynamics Based Approach Journal of Chemical Physics, 2014141, 214107.

Yang, X.; Clark, A. E. Preferential Solvation and Crystallization/Dissolution Mechanisms in Metal Organic Frameworks Inorganic Chemistry 201453, 8930-8940.

Wang, C. -H. W.; Bai, P.;  Siepmann, J. I.; Clark, A. E. Deconstructing hydrogen bond networks of solvents confined in nanoporous materials: Implications for alcohol-water separation Journal of Physical Chemistry C, 2014118, 19723-19832.

Hauck, B. C.; Davis, E. J.; Clark, A. E.; Siems, W. F.; Harden, C. S.; McHugh, V. M.; Hill, H. H. Jr. Using Ion Mobility Measurements to Determine the Water Content of a Drift Gas in Ion Mobility Spectrometry, Analytical Chemistry, 2014, 368, 37-44

Ghadar Y.; Clark A.E. Intermolecular Network Analysis of the Liquid and Vapor Interfaces of Pentane and Water: Microsolvation Does Not Trend with Interfacial Properties,  Physical Chemistry Chemical Physics201416, 12475 – 12487.

A. Ozkanlar, M.P. Kelley, and A. E. Clark “Water Organization and Dynamics on Mineral Surfaces Interrogated by Graph Theoretical Analyses of Intermolecular Chemical Networks”, Minerals, 2014, 4, 118-129.

A. Ozkanlar and A. E. Clark ChemNetworks: A Complex Network Analysis Tool For Chemical Systems, Journal of Computational Chemistry 2014, 35, 495-505.


Parmar, P. K.; Peterson, K. A.; Clark, A. E. Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions, Journal of Physical Chemistry A, 2013117, 11874-11880.

Ozkanlar, A.; Samuels, A.; Clark, A. E.  A Proposed Mechanism for Controlling Hydride Formation in Transition Metal Doped Mg Using an External Magnetic Field, Chemical Physics Letters 2013, 560, 10-14.

Kuta, J.; Wang, Z.; Wisuri, K.; Wander, M. C. F.; Wall, N. A.; Clark, A. E. Aqueous Surface chemistry of alpha-Uranophane. Geochimica Cosmochimica Acta, 2013, 103, 184-196.


Ozkanlar, A.; Clark, A. E. Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model, J. Chem. Phys. 2012, 136, 204104. Link to article

Hudelson, M.; Mooney, B. L.; Clark, A. E. Determining Polyhedral Arrangements of Atoms Using PageRank. J. Math. Chem. 2012, 50, 2342. Link to article

Mooney, B. L.; Corrales, L. R.; Clark, A. E. Novel Analysis of Cation Solvation Using Graph Theoretic Approaches J. Phys. Chem. B. 2012, 116, 4263Link to article

Zakharova, N. L.; Crawford, C. L.; Hauck, B. C.; Hill, H. H.; Clark, A. E. An Assessment of Computational Methods for Obtaining Gas Phase Structural Information of Moderately Flexible Biomolecules from Ion Mobility Spectrometry Measurements, J. Am. Soc. Mass Spect. 2012, 23, 792.

Mooney, B. L.; Corrales, L. R.; Clark, A. E. moleculaRnetworks: an Integrated Graph Theoretic and Data Mining Tool to Explore Solvent Organization in Molecular Simulation. J. Comp. Chem2012, 33, 853. Link to article

Ghadar, Y.; Clark, A. E. Coupled-cluster, Moller-Plesset (MP2), density-fitted local MP2, ans DFT Examination of the Energetic and Structural Features of Hydrophobic Solvation, J. Chem. Phys. 2012136, 054305. Link to Article

Taw, F. L.; Clark, A. E.; Mueller, A. H.; Janicke, M. T.; Cantat, T.; Scott, B. L.; Hay, P. J.; Hughes, R. P.; Kiplinger, J. K. Titanium(IV) Trifluoromethyl Complexes: New Perspectives on Bonding from Organometallic Fluorcarbon Chemistry.Organometallics2012, 31, 1484.


Hurst, J. K.; Clark, A. E. Mechanisms of Water Oxidation Catalyzed by Ruthenium Coordination Complexes, Prog. Inorg. Chem.2011, 57, 1 – 54.

Kuta, J.; Wander, M. C. F.; Wang, Z.; Jian, S.; Wall, N. A.; Clark, A. E. Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser Induced Fluorescence Studies. J. Phys. Chem. C, 2011115, 21120.

Ozkanlar, A.; Cape, J.; Hurst, J. Clark, A. E. “Covalent-hydration” Reactions in Model Monomeric Ru 2,2′-bipyridine Catalysts: Spectroscopic Signatures and Thermodynamic Favorability as a Function of Metal Oxidation and Overall Spin States, Inorg. Chem. 2011, 50, 8177.


Takami, T.; Clark, A. E.; Mazur, U.; Hipps, K. W. Building Self-Assembled Molecular Layers with Axially Substituted Titanium Phthalocyanines, Langmuir, 2010, 26, 12709.

Kuta, J.; Clark, A. E.  Trends in Aqueous Hydration Across the 4f Period Assessed by DFT, MP2, and MCSCF Methods, Inorg. Chem. 2010, 49, 7808.

Waldher, B.; Kuta, J.; Chen, S.; Henson, N.; Clark, A. E.  ForceFit: A Code to Fit Classical Force Fields to Quantum Mechanical Potential Energy Surfaces, J. Comput. Chem. 2010, 31, 2307.

Wander, M. C. F.; Clark, A. E. Gradient Fit Function for 2-Body Potential Energy Surfaces Based Upon a Harmonic Series. Mol. Sim. 2010, 31, 2307.


Kvamme, B.; Wander, M. C. F.; Clark, A. E. The Role of Basis Set Superposition Error in Water Addition Reactions to Ln(III). Int. J. Quant. Chem. 2009, ASAP Article.   Link to Article

Wander, M. C. F.; Kubicki, J. D.; Clark, A. E.; Schoonen, M. A. Ferrous Iron Reduction of Superoxide – a Proton Coupled Electron Transfer 4-Point Test. J. Phys. Chem. A 2009 113, 1020-1025.Link to Article

Bhattacharrryya, S.; Clark, A. E.; Pink, M.; Zaleski, J. M. Structure Modulated Electronic Structure Contributions to Metalloenediyne Reactivity: Synthesis and Thermal Bergman Cyclization of MLX2 Compounds. Inorg. Chem. 2009, 48, 3916-3925. Link to Article

Clark, A. E.; Bhattacharryya, S.; Zaleski, J. M. Density Functional Analysis of Ancillary Ligand Electronic Contributions to Metal-Mediated Enediyne Cyclization. Inorg. Chem. 2009, 48, 3926-3933. Link to Article


Wander, M. C. F.; Clark, A. E. Structural and Dielectric Properties of Quartz-Water Interfaces. J. Phys. Chem. C 2008, 112 19986-19994.    Link to Article

Wander, M. C. F.; Clark, A. E. Hydration Properties of Aqueous Pb(II) Inorg. Chem. 2008 47, 8233-8241. Link to Article

Dinescu, A.;  Clark, A. E. Thermodynamic and Structural Features of Aqueous Ce(III), J. Phys. Chem. A 2008 12, 11198-11206. Link to Article

Clark, A. E. Density Functional and Basis Set Dependence of Predicted Ln(H2O)83+ Properties. J. Comp. Theory Chem. 2008, 4, 708. Link to Article

Hurst, J. K.; Cape, J. L.; Clark, A. E.; Das, S.; Qin, C. Mechanisms of Water Oxidation Catalyzed by Ruthenium Diimine Complexes. Inorg. Chem. 2008, 47, 1753-1764.  Link to Article


Clark, A. E.; Qin, C.; Li, A. D. Q. Beyond exciton theory: A time-dependent DFT and Franck-Condon study of perylene diimide and its chromophoric dimer. J. Am. Chem. Soc. 2007, 129, 7586.   Link to Article

Peterangelo, S. C.; Hart,  R. T.; Clark,  A. E. Correlations between rheological properties of zinc carboxylate liquids and molecular structure. J. Phys. Chem. B 2007, 111, 7073.   Link to Article

Qin, C.; Clark, A. E. DFT Characterization of the Optical and Redox Properties of Natural Pigments Relevant to Dye-Sensitized Solar Cells. Chem. Phys. Lett. 2007, 438, 26.     Link to Article

Davidson, E. R.; Clark, A. E. Analysis of wave functions for open-shell molecules. Phys. Chem. Chem. Phys. 2007, 9, 1881.   Link to Article


Clark, A. E. TDDFT Studies of the Photoswitching of the Two-Photon Absorption Spectra in Stilbene, Metacyclophenadiene, and Diarylethene Chromophores. J. Phys. Chem. A. 2006, 110, 3790.   Link to Article

Bruhn, G.;  Davidson, E. R.;  Mayer, I.; Clark, A. E. Löwdin Population Analysis With and Without Rotational Variance. Int. J. Quant. Chem. 2006, 106, 2065.  Link to Article


Veauthier, J. M.; Schelter, E. J.; Kuehl, C. J.; Clark, A. E.; Scott, B. L.; Morris, D. E.; Martin, R.L.; Thompson, J. D.; Kiplinger, J. K.; John, K. D. Ligand substituent effect observed for ytterbocene 4′-cyano-2,2′:6′,2′ ‘-terpyridine, Inorg. Chem.  2005, 44, 5911. Link to Article

Clark, A. E.;  Martin, R. L.; Hay, P. J.; Green, J. C.; Jantunen, K.C.; Kiplinger, J. L. Electronic structure, excited states, and photoelectron spectra of uranium, thorium, and zirconium bis(ketimido) complexes (C5R5)2M[-N=CPh2]2 (M = Th, U, Zr; R = H, CH3), J. Phys. Chem. A. 2005, 109, 5481.  Link to Article

Davidson, E. R.; Clark, A. E. Spin polarization and annihilation for radicals and diradicals, Int. J. Quant. Chem. 2005, 103, 1.   Link to Article


Clark, A. E.; Sonnennberg, J.; Hay, P. J.; Martin, R. L. A TDDFT description of Density and wave function analysis of actinide complexes: What can fuzzy atom, atoms-in-molecules, Mulliken, Löwdin, and natural population analysis tell us? J. Chem. Phys. 2004, 121, 2563.   Link to Article


Clark, A. E.; Davidson, E. R.; Zaleski, J. M. A TDDFT description of the low-energy excited states of copper and zinc metalloenediynes. Chem. Comm. 2003, 23, 2876. Link to Article

Bhattacharyya, S.; Clark, A. E.; Pink, M.; Zaleski, J. M. Isolation of electronic from geometric contributions to Bergman cyclization of metalloenediynes. Chem. Comm. 2003, 10, 1156.   Link to Article

Clark, A. E.; Davidson, E. R. Population analyses based upon projection operators. Int. J. Quant. Chem. 2003, 93, 384. Link to Article

Clark, A. E.; Davidson, E. R. p-Benzyne derivatives that have exceptionally small singlet-triplet gaps and even a triplet ground state. J. Org. Chem. 2003, 68, 3387.   Link to Article

Kraft, B.; Coalter, N. L.; Clark, A. E.; Huffman, J. C.; Zaleski, J. M. Photo-thermally induced cyclization of metalloenediynes via near-infrared ligand-to-metal charge transfer excitation. Inorg. Chem. 2003, 42, 1663. Link to Article


Davidson, E. R.; Clark, A. E. Model molecular magnets. J. Phys. Chem. A 2002, 106, 7456.   Link to Article

Clark, A. E.; Davidson, E. R. Local Spin III: Wave function analysis along a reaction coordinate, H atom Abstraction and addition processes of benzyne. J. Phys. Chem. A 2002, 106, 6890.   Link to Article

Davidson, E. R.; Clark, A. E. Local Spin II. Molec. Phys. 2002, 100, 373.  Link to Article


Clark, A. E.; Davidson, E. R. Model studies of hydrogen-atom abstraction by ortho-, meta-, and para-benzynes. J. Am. Chem. Soc. 2001, 123, 10691.   Link to Article

Clark, A. E.; Davidson, E. R.Local Spin. J. Chem. Phys. 2001, 115, 7382.   Link to Article

Clark, A. E.; Davidson, E. R.; Zaleski,  J. M. UDFT and MCSCF descriptions of the photochemical Bergman cyclization of enediynes. J. Am. Chem. Soc. 2001, 123, 2650.   Link to Article


Camacho, M. B.; Clark, A. E.; Liebrecht, T.; DeLuca, J. P. A phenyliodonium ylide as a precursor for dicarboethoxycarbene: Demonstration of a strategy for carbene generation. J. Am. Chem. Soc. 2000, 122, 5210. Link to Article

Workshop Reports and Conference Proceedings

DOE Office of Science Workshop on Computational Materials Science and Chemistry for Innovation, Separations and Fluidic Processes Panel member:

DOE BES Basic Research Needs for Advanced Nuclear Energy Systems, Predictive Modeling and Simulation panel member:

Clark, S. B.; Nash, K.; Benny, P.; Clark, A. E.; Wall, N. A.; Wall, D.; Yoo, C. -S. Radiochemistry Education at Washington State University: Sustaining Academic Radiochemistry for the Nation, American Institute of Physics Conference Proceedings, 2009.