Aurora E. Clark, Ph.D. - Publications

2005- Chemistry Washington State University, Pullman, WA, United States 
Quantum Chemistry

77 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Kumar N, Clark AE. Adsorbate Organization Characterized by Sublevelset Persistent Homology. Journal of Chemical Theory and Computation. PMID 37226305 DOI: 10.1021/acs.jctc.3c00090  0.453
2023 Story B, Sadhu B, Adams H, Clark AE. Additive energy functions have predictable landscape topologies. The Journal of Chemical Physics. 158. PMID 37096849 DOI: 10.1063/5.0140667  0.675
2022 Sadhu B, Clark AE. Modulating Aggregation in Microemulsions: The Dispersion by Competitive Intermolecular Interaction Model. The Journal of Physical Chemistry Letters. 13: 10981-10987. PMID 36404619 DOI: 10.1021/acs.jpclett.2c02658  0.684
2022 Zarayeneh N, Kumar N, Kalyanaraman A, Clark AE. Dynamic Community Detection Decouples Multiple Time Scale Behavior of Complex Chemical Systems. Journal of Chemical Theory and Computation. PMID 36374620 DOI: 10.1021/acs.jctc.2c00454  0.42
2021 Kumar N, Clark AE. Unexpected inverse correlations and cooperativity in ion-pair phase transfer. Chemical Science. 12: 13930-13939. PMID 34760180 DOI: 10.1039/d1sc04004a  0.478
2020 Martinez-Baez E, Feng R, Pearce CI, Schenter GK, Clark AE. Al27 NMR chemical shift of Al(OH) calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems. The Journal of Chemical Physics. 152: 134303. PMID 32268758 DOI: 10.1063/1.5144294  0.301
2020 Graham TR, Gorniak R, Dembowski M, Zhang X, Clark SB, Pearce CI, Clark AE, Rosso KM. Solid-State Recrystallization Pathways of Sodium Aluminate Hydroxy Hydrates. Inorganic Chemistry. PMID 32253907 DOI: 10.1021/Acs.Inorgchem.0C00258  0.307
2020 Pope DJ, Clark AE, Rosso KM, Prange MP. Rethinking the magnetic properties of lepidocrocite: A density functional theory and cluster expansion study Journal of Applied Physics. 128: 103906. DOI: 10.1063/5.0009300  0.335
2020 Kumar N, Servis MJ, Liu Z, Clark AE. Competitive Interactions at Electrolyte/Octanol Interfaces: A Molecular Perspective The Journal of Physical Chemistry C. 124: 10924-10934. DOI: 10.1021/Acs.Jpcc.0C00302  0.489
2020 Servis MJ, McCue A, Casella AJ, Clark AE. The role of surfactant force field on the properties of liquid/liquid interfaces Fluid Phase Equilibria. 511: 112497. DOI: 10.1016/J.Fluid.2020.112497  0.346
2019 Stetina TF, Sun S, Lingerfelt DB, Clark AE, Li X. The Role of Excited State Proton Relays on the Photochemical Dynamics of Water Nanodroplets. The Journal of Physical Chemistry Letters. PMID 31091108 DOI: 10.1021/Acs.Jpclett.9B01062  0.333
2019 Zhou T, Martinez-Baez E, Schenter G, Clark AE. PageRank as a collective variable to study complex chemical transformations and their energy landscapes. The Journal of Chemical Physics. 150: 134102. PMID 30954058 DOI: 10.1063/1.5082648  0.381
2019 Semrouni D, Wang HW, Clark SB, Pearce CI, Page K, Schenter G, Wesolowski DJ, Stack AG, Clark AE. 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. PMID 30620014 DOI: 10.1039/C8Cp06802J  0.326
2018 Servis MJ, Clark AE. Surfactant-enhanced heterogeneity of the aqueous interface drives water extraction into organic solvents. Physical Chemistry Chemical Physics : Pccp. PMID 30488918 DOI: 10.1039/C8Cp06450D  0.332
2018 Graham TR, Semrouni D, Mamontov E, Ramirez-Cuesta AJ, Page K, Clark AE, Schenter GK, Pearce CI, Stack AG, Wang HW. Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium-Hydroxide-Aluminate Solutions. The Journal of Physical Chemistry. B. PMID 30404445 DOI: 10.1021/Acs.Jpcb.8B09375  0.32
2018 Kelley MP, Yang P, Clark SB, Clark AE. Competitive Interactions Within Cm(III) Solvation in Binary Water/Methanol Solutions. Inorganic Chemistry. PMID 30067015 DOI: 10.1021/Acs.Inorgchem.8B01214  0.427
2018 Graham TR, Dembowski M, Martinez-Baez E, Zhang X, Jaegers NR, Hu J, Gruszkiewicz MS, Wang HW, Stack AG, Bowden ME, Delegard CH, Schenter GK, Clark AE, Clark SB, Felmy AR, et al. In Situ Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions above and below Saturation with Respect to Gibbsite. Inorganic Chemistry. PMID 30036042 DOI: 10.1021/Acs.Inorgchem.8B00617  0.311
2018 Pouvreau M, Dembowski M, Clark SB, Reynolds JG, Rosso KM, Schenter GK, Pearce CI, Clark AE. Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion pairing as New Challenges for Elucidating Pre-nucleation Aluminum Speciation. The Journal of Physical Chemistry. B. PMID 29936837 DOI: 10.1021/Acs.Jpcb.8B04377  0.331
2018 Wildman A, Martinez-Baez E, Fulton JL, Schenter GK, Pearce CI, Clark AE, Li X. Anticorrelated Contributions to Pre-Edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes. The Journal of Physical Chemistry Letters. PMID 29672058 DOI: 10.1021/Acs.Jpclett.8B00642  0.315
2018 Sydora OL, Hart RT, Eckert NA, Martinez Baez E, Clark AE, Benmore CJ. A homoleptic chromium(iii) carboxylate. Dalton Transactions (Cambridge, England : 2003). PMID 29537045 DOI: 10.1039/C8Dt00029H  0.301
2018 Rock W, Qiao B, Zhou T, Clark AE, Uysal A. Heavy Anionic Complex Creates a Unique Water Structure at a Soft Charged Interface The Journal of Physical Chemistry C. 122: 29228-29236. DOI: 10.1021/Acs.Jpcc.8B08419  0.336
2017 Kelley MP, Davis A, Clowers B, Clark AE, Clark SB. Acceleration of metal-ligand complexation kinetics by electrospray ionization. The Analyst. PMID 29094733 DOI: 10.1039/C7An01142C  0.309
2017 Zhou T, McCue A, Ghadar Y, Bako I, Clark AE. Structural and Dynamic Heterogeneity of Capillary Wave Fronts at Aqueous Interfaces. The Journal of Physical Chemistry. B. PMID 28871781 DOI: 10.1021/Acs.Jpcb.7B07406  0.322
2017 Freiderich JW, Burn AG, Martin LR, Nash KL, Clark AE. A Combined Density Functional Theory and Spectrophotometry Study of the Bonding Interactions of [NpO2·M](4+) Cation-Cation Complexes. Inorganic Chemistry. PMID 28409623 DOI: 10.1021/Acs.Inorgchem.6B02369  0.373
2017 Zhou T, Bai P, Siepmann JI, Clark AE. Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites The Journal of Physical Chemistry C. 121: 22015-22024. DOI: 10.1021/Acs.Jpcc.7B04991  0.327
2016 Wu J, Kucukkal MU, Clark AE. H₂ Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure. Materials (Basel, Switzerland). 9. PMID 28773699 DOI: 10.3390/Ma9070578  0.318
2016 Kelley MP, Yang P, Clark SB, Clark AE. Structural and Thermodynamic Properties of the Cm(III) Ion Solvated by Water and Methanol. Inorganic Chemistry. PMID 27120717 DOI: 10.1021/Acs.Inorgchem.6B00477  0.447
2015 Kelley M, Donley AS, Clark SB, Clark AE. Structure and Dynamics of NaCl Ion Pairing in Solutions of Water and Methanol. The Journal of Physical Chemistry. B. PMID 26641882 DOI: 10.1021/Acs.Jpcb.5B07492  0.326
2015 Parmar P, Samuels A, Clark AE. 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. 11: 55-63. PMID 26574203 DOI: 10.1021/Ct500530Q  0.358
2015 Clark AE, Samuels A, Wisuri K, Landstrom S, Saul T. Sensitivity of Solvation Environment to Oxidation State and Position in the Early Actinide Period. Inorganic Chemistry. 54: 6216-25. PMID 26091144 DOI: 10.1021/Acs.Inorgchem.5B00365  0.346
2015 Ghadar Y, Parmar P, Samuels AC, Clark AE. Solutes at the liquid:liquid phase boundary--Solubility and solvent conformational response alter interfacial microsolvation. The Journal of Chemical Physics. 142: 104707. PMID 25770557 DOI: 10.1063/1.4914142  0.311
2015 Ghadar Y, Christensen SL, Clark AE. Influence of aqueous ionic strength upon liquid:LIquid interfacial structure and microsolvation Fluid Phase Equilibria. 407: 126-134. DOI: 10.1016/J.Fluid.2015.07.013  0.317
2015 Clark AE. Intermolecular Network Theory: A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions Annual Reports in Computational Chemistry. DOI: 10.1016/Bs.Arcc.2015.09.003  0.31
2014 Parmar P, Peterson KA, Clark AE. Static electric dipole polarizabilities of An(5+/6+) and AnO2 (+/2+) (An = U, Np, and Pu) ions. The Journal of Chemical Physics. 141: 234304. PMID 25527932 DOI: 10.1063/1.4903792  0.361
2014 Ozkanlar A, Zhou T, Clark AE. Towards a unified description of the hydrogen bond network of liquid water: a dynamics based approach. The Journal of Chemical Physics. 141: 214107. PMID 25481129 DOI: 10.1063/1.4902538  0.325
2014 Yang X, Clark AE. Preferential solvation of metastable phases relevant to topological control within the synthesis of metal-organic frameworks. Inorganic Chemistry. 53: 8930-40. PMID 25144864 DOI: 10.1021/Ic5006659  0.352
2014 Ozkanlar A, Kelley MP, Clark AE. Water organization and dynamics on mineral surfaces interrogated by graph theoretical analyses of intermolecular chemical networks Minerals. 4: 118-129. DOI: 10.3390/Min4010118  0.317
2014 Wang CH, Bai P, Siepmann JI, Clark AE. Deconstructing hydrogen-bond networks in confined nanoporous materials: Implications for alcohol-water separation Journal of Physical Chemistry C. 118: 19723-19732. DOI: 10.1021/Jp502867V  0.311
2013 Parmar P, Peterson KA, Clark AE. Static electric dipole polarizabilities of tri- and tetravalent U, Np, and Pu ions. The Journal of Physical Chemistry. A. 117: 11874-80. PMID 23679053 DOI: 10.1021/Jp403078J  0.341
2013 Kuta J, Wang Z, Wisuri K, Wander MCF, Wall NA, Clark AE. The surface structure of α-uranophane and its interaction with Eu(III) - An integrated computational and fluorescence spectroscopy study Geochimica Et Cosmochimica Acta. 103: 184-196. DOI: 10.1016/J.Gca.2012.10.056  0.351
2013 Ozkanlar A, Samuels A, Clark AE. Modulation of hydride formation energies in transition metal doped Mg by alteration of spin state Chemical Physics Letters. 560: 10-14. DOI: 10.1016/J.Cplett.2013.01.017  0.355
2012 Ozkanlar A, Clark AE. Sensitivity of the properties of ruthenium "blue dimer" to method, basis set, and continuum model. The Journal of Chemical Physics. 136: 204104. PMID 22667537 DOI: 10.1063/1.4719937  0.351
2012 Mooney BL, Corrales LR, Clark AE. Novel analysis of cation solvation using a graph theoretic approach. The Journal of Physical Chemistry. B. 116: 4263-75. PMID 22417120 DOI: 10.1021/Jp300193J  0.358
2012 Zakharova NL, Crawford CL, Hauck BC, Quinton JK, Seims WF, Hill HH, Clark AE. An assessment of computational methods for obtaining structural information of moderately flexible biomolecules from ion mobility spectrometry. Journal of the American Society For Mass Spectrometry. 23: 792-805. PMID 22359091 DOI: 10.1007/S13361-012-0339-5  0.325
2012 Ghadar Y, Clark AE. 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. The Journal of Chemical Physics. 136: 054305. PMID 22320740 DOI: 10.1063/1.3679933  0.372
2012 Mooney BL, Corrales LR, Clark AE. MoleculaRnetworks: an integrated graph theoretic and data mining tool to explore solvent organization in molecular simulation. Journal of Computational Chemistry. 33: 853-60. PMID 22278855 DOI: 10.1002/Jcc.22917  0.312
2012 Taw FL, Clark AE, Mueller AH, Janicke MT, Cantat T, Scott BL, Hay PJ, Hughes RP, Kiplinger JL. Titanium(IV) trifluoromethyl complexes: New perspectives on bonding from organometallic fluorocarbon chemistry Organometallics. 31: 1484-1499. DOI: 10.1021/Om201055E  0.302
2012 Hudelson M, Mooney BL, Clark AE. Determining polyhedral arrangements of atoms using PageRank Journal of Mathematical Chemistry. 50: 2342-2350. DOI: 10.1007/S10910-012-0033-7  0.359
2011 Ozkanlar A, Cape JL, Hurst JK, Clark AE. "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: 8177-87. PMID 21830759 DOI: 10.1021/Ic200646H  0.388
2011 Kuta J, Wander MCF, Wang Z, Jiang S, Wall NA, Clark AE. Trends in Ln(III) sorption to quartz assessed by molecular dynamics simulations and laser-induced fluorescence studies Journal of Physical Chemistry C. 115: 21120-21127. DOI: 10.1021/Jp204633G  0.331
2010 Kuta J, Clark AE. Trends in aqueous hydration across the 4f period assessed by reliable computational methods. Inorganic Chemistry. 49: 7808-17. PMID 20677816 DOI: 10.1021/Ic100623Y  0.383
2010 Takami T, Clark A, Caldwell R, Mazur U, Hipps KW. Building self-assembled molecular layers with axially substituted titanium phthalocyanines. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 12709-15. PMID 20608717 DOI: 10.1021/La1020127  0.311
2009 Wander MC, Kubicki JD, Clark AE, Schoonen MA. Ferrous iron reduction of superoxide, a proton-coupled electron-transfer four-point test. The Journal of Physical Chemistry. A. 113: 1020-5. PMID 19146444 DOI: 10.1021/Jp806842F  0.329
2009 Clark AE, Bhattacharryya S, Zaleski JM. Density functional analysis of ancillary ligand electronic contributions to metal-mediated enediyne cyclization. Inorganic Chemistry. 48: 3926-33. PMID 18759428 DOI: 10.1021/Ic801117M  0.309
2009 Kvamme B, Wander MCF, Clark AE. The role of basis set superposition error in water addition reactions to Ln(III) cations International Journal of Quantum Chemistry. 109: 2474-2481. DOI: 10.1002/Qua.22139  0.308
2008 Clark AE. Density Functional and Basis Set Dependence of Hydrated Ln(III) Properties. Journal of Chemical Theory and Computation. 4: 708-18. PMID 26621086 DOI: 10.1021/Ct700317P  0.365
2008 Dinescu A, Clark AE. Thermodynamic and structural features of aqueous Ce(III). The Journal of Physical Chemistry. A. 112: 11198-206. PMID 18844331 DOI: 10.1021/Jp8076408  0.376
2008 Wander MC, Clark AE. Hydration properties of aqueous Pb(II) ion. Inorganic Chemistry. 47: 8233-41. PMID 18714985 DOI: 10.1021/Ic800750G  0.396
2008 Hurst JK, Cape JL, Clark AE, Das S, Qin C. Mechanisms of water oxidation catalyzed by ruthenium diimine complexes. Inorganic Chemistry. 47: 1753-64. PMID 18330967 DOI: 10.1021/Ic700724H  0.302
2007 Clark AE, Qin C, Li AD. Beyond exciton theory: a time-dependent DFT and Franck-Condon study of perylene diimide and its chromophoric dimer. Journal of the American Chemical Society. 129: 7586-95. PMID 17518466 DOI: 10.1021/Ja0687724  0.336
2007 Davidson ER, Clark AE. Analysis of wave functions for open-shell molecules. Physical Chemistry Chemical Physics : Pccp. 9: 1881-94. PMID 17431517 DOI: 10.1039/B616481C  0.618
2007 Qin C, Clark AE. DFT characterization of the optical and redox properties of natural pigments relevant to dye-sensitized solar cells Chemical Physics Letters. 438: 26-30. DOI: 10.1016/J.Cplett.2007.02.063  0.328
2006 Clark AE. Time-dependent density functional theory studies of the photoswitching of the two-photon absorption spectra in stilbene, metacyclophenadiene, and diarylethene chromophores. The Journal of Physical Chemistry. A. 110: 3790-6. PMID 16526664 DOI: 10.1021/Jp056904U  0.336
2006 Bruhn G, Davidson ER, Mayer I, Clark AE. Löwdin population analysis with and without rotational invariance International Journal of Quantum Chemistry. 106: 2065-2072. DOI: 10.1002/Qua.20981  0.6
2005 Clark AE, Martin RL, Hay PJ, Green JC, Jantunen KC, Kiplinger JL. Electronic structure, excited states, and photoelectron spectra of uranium, thorium, and zirconium bis(Ketimido) complexes (C5R5)2M[-NCPh2]2 (M = Th, U, Zr; R = H, CH3). The Journal of Physical Chemistry. A. 109: 5481-91. PMID 16839076 DOI: 10.1021/Jp050339D  0.615
2005 Veauthier JM, Schelter EJ, Kuehl CJ, Clark AE, Scott BL, Morris DE, Martin RL, Thompson JD, Kiplinger JL, John KD. Ligand substituent effect observed for ytterbocene 4'-cyano-2,2':6',2' '-terpyridine. Inorganic Chemistry. 44: 5911-20. PMID 16060647 DOI: 10.1021/Ic050148P  0.591
2005 Davidson ER, Clark AE. Spin polarization and annihilation for radicals and diradicals International Journal of Quantum Chemistry. 103: 1-9. DOI: 10.1002/Qua.20478  0.581
2004 Clark AE, Sonnenberg JL, Hay PJ, Martin RL. Density and wave function analysis of actinide complexes: what can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us? The Journal of Chemical Physics. 121: 2563-70. PMID 15281854 DOI: 10.1063/1.1766292  0.749
2003 Clark AE, Davidson ER, Zaleski JM. A TDDFT description of the low-energy excited states of copper and zinc metalloenediynes. Chemical Communications (Cambridge, England). 2876-7. PMID 14680219 DOI: 10.1039/B308633J  0.579
2003 Clark AE, Davidson ER. p-Benzyne derivatives that have exceptionally small singlet-triplet gaps and even a triplet ground state. The Journal of Organic Chemistry. 68: 3387-96. PMID 12713336 DOI: 10.1021/Jo026824B  0.605
2003 Kraft BJ, Coalter NL, Nath M, Clark AE, Siedle AR, Huffman JC, Zaleski JM. Photothermally induced Bergman cyclization of metalloenediynes via near-infrared ligand-to-metal charge-transfer excitation. Inorganic Chemistry. 42: 1663-72. PMID 12611537 DOI: 10.1021/Ic0207045  0.302
2003 Clark AE, Davidson ER. Population analyses that utilize projection operators International Journal of Quantum Chemistry. 93: 384-394. DOI: 10.1002/Qua.10576  0.594
2002 DAVIDSON ER, CLARK AE. Local spin II Molecular Physics. 100: 373-383. DOI: 10.1080/00268970110095651  0.586
2002 Davidson ER, Clark AE. Model molecular magnets Journal of Physical Chemistry A. 106: 7456-7461. DOI: 10.1021/Jp026123I  0.614
2002 Clark AE, Davidson ER. Local spin III: Wave function analysis along a reaction coordinate, H atom abstraction, and addition processes of benzyne Journal of Physical Chemistry A. 106: 6890-6896. DOI: 10.1021/Jp020992Q  0.619
2001 Clark AE, Davidson ER. Model studies of hydrogen atom addition and abstraction processes involving ortho-, meta-, and para-benzynes. Journal of the American Chemical Society. 123: 10691-8. PMID 11674001 DOI: 10.1021/Ja0159620  0.599
2001 Clark AE, Davidson ER, Zaleski JM. UDFT and MCSCF descriptions of the photochemical Bergman cyclization of enediynes. Journal of the American Chemical Society. 123: 2650-7. PMID 11456935 DOI: 10.1021/Ja0039987  0.592
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