2021
Servis, M. J.; Sadhu, B.; Soderholm, L.; Clark, A. E. Amphiphile Conformation Impacts Aggregate Morphology and Solution Structure Across Multiple Lengthscales. Journal of Molecular Liquids, 2021, accepted. ChemRxiv preprint: https://doi.org/10.33774/chemrxiv-2021-6zndd
Kumar, N.; Clark, A. E. Unexpected Inverse Correlations and Cooperativity in Ion-pair Phase Transfer, Chemical Science, 2021, accepted. ChemRxiv preprint: https://doi.org/10.33774/chemrxiv-2021-22bjk
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 Chemistry, 2021, 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 Matter, 2021, DOI: 10.1039/D1SM00184A.
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 https://doi.org/10.1021/acsami.0c23158
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 Books, 2021 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. https://doi.org/10.1080/07366299.2021.1954323
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
2020
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:https://doi.org/10.1021/acs.inorgchem.0c02660
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, 2020, ASAP 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, 2020, 124, 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. https://doi.org/10.1063/5.0009300
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
2019
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.
2018
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, 2018, 54,10064 – 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.
2017
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.
2016
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.
2015
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.
2014
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, 2014, 53, 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, 2014, 141, 214107.
Yang, X.; Clark, A. E. Preferential Solvation and Crystallization/Dissolution Mechanisms in Metal Organic Frameworks Inorganic Chemistry 2014, 53, 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, 2014, 118, 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 Physics, 2014, 16, 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.
2013
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, 2013, 117, 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.
2012
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, 4263. Link 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. Chem. 2012, 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. 2012, 136, 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.Organometallics, 2012, 31, 1484.
2011
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, 2011, 115, 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.
2010
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.
2009
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
2008
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
2007
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
2006
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
2005
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
2004
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
2003
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
2002
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
2001
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
2000
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: http://www.ornl.gov/sci/cmsinn/
DOE BES Basic Research Needs for Advanced Nuclear Energy Systems, Predictive Modeling and Simulation panel member: http://www.sc.doe.gov/bes/reports/files/ANES_rpt.pdf
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.