Aurora E. Clark
#159,207
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American computational chemist
Aurora E. Clark's AcademicInfluence.com Rankings
Aurora E. Clarkchemistry Degrees
Chemistry
#5241
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#6386
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Computational Chemistry
#64
World Rank
#64
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Chemistry
Aurora E. Clark's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry University of California, Berkeley
Why Is Aurora E. Clark Influential?
(Suggest an Edit or Addition)According to Wikipedia, Aurora Evelyn Clark is an American computational chemist. She is a professor in the Department of Chemistry at the University of Utah and a Fellow of the American Chemical Society, American Physical Society, and American Association for the Advancement of Science.
Aurora E. Clark's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- DFT characterization of the optical and redox properties of natural pigments relevant to dye-sensitized solar cells (2007) (143)
- Beyond exciton theory: a time-dependent DFT and Franck-Condon study of perylene diimide and its chromophoric dimer. (2007) (119)
- Mechanisms of water oxidation catalyzed by ruthenium diimine complexes. (2008) (107)
- ChemNetworks: A complex network analysis tool for chemical systems (2014) (82)
- Density and wave function analysis of actinide complexes: what can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us? (2004) (82)
- Local spin II (2002) (66)
- Trends in aqueous hydration across the 4f period assessed by reliable computational methods. (2010) (64)
- Structural and Dielectric Properties of Quartz-Water Interfaces (2008) (62)
- Population analyses that utilize projection operators (2003) (61)
- Löwdin population analysis with and without rotational invariance (2006) (59)
- Hydration properties of aqueous Pb(II) ion. (2008) (53)
- A Phenyliodonium Ylide as a Precursor for Dicarboethoxycarbene: Demonstration of a Strategy for Carbene Generation (2000) (51)
- MoleculaRnetworks: An integrated graph theoretic and data mining tool to explore solvent organization in molecular simulation (2012) (50)
- Density Functional and Basis Set Dependence of Hydrated Ln(III) Properties. (2008) (48)
- ForceFit: A code to fit classical force fields to quantum mechanical potential energy surfaces (2010) (46)
- Analysis of wave functions for open-shell molecules. (2007) (46)
- Deconstructing Hydrogen-Bond Networks in Confined Nanoporous Materials: Implications for Alcohol–Water Separation (2014) (44)
- Local Spin III: Wave Function Analysis along a Reaction Coordinate, H Atom Abstraction, and Addition Processes of Benzyne (2002) (44)
- Thermodynamic and structural features of aqueous Ce(III). (2008) (40)
- UDFT and MCSCF descriptions of the photochemical Bergman cyclization of enediynes. (2001) (40)
- Photothermally induced Bergman cyclization of metalloenediynes via near-infrared ligand-to-metal charge-transfer excitation. (2003) (39)
- Spin polarization and annihilation for radicals and diradicals (2005) (39)
- Titanium(IV) Trifluoromethyl Complexes: New Perspectives on Bonding from Organometallic Fluorocarbon Chemistry (2012) (37)
- Time-dependent density functional theory studies of the photoswitching of the two-photon absorption spectra in stilbene, metacyclophenadiene, and diarylethene chromophores. (2006) (33)
- Towards a unified description of the hydrogen bond network of liquid water: a dynamics based approach. (2014) (32)
- An Assessment of Computational Methods for Obtaining Structural Information of Moderately Flexible Biomolecules from Ion Mobility Spectrometry (2012) (30)
- Structure and Dynamics of NaCl Ion Pairing in Solutions of Water and Methanol. (2015) (28)
- Model Molecular Magnets (2002) (28)
- In Situ 27Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions above and below Saturation with Respect to Gibbsite. (2018) (27)
- Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation. (2018) (25)
- 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). (2005) (24)
- Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites (2017) (20)
- Integrated computational and experimental protocol for understanding Rh(III) speciation in hydrochloric and nitric acid solutions. (2014) (20)
- Novel analysis of cation solvation using a graph theoretic approach. (2012) (20)
- Heavy Anionic Complex Creates a Unique Water Structure at a Soft Charged Interface (2018) (19)
- Surfactant-enhanced heterogeneity of the aqueous interface drives water extraction into organic solvents. (2019) (19)
- Model studies of hydrogen atom addition and abstraction processes involving ortho-, meta-, and para-benzynes. (2001) (19)
- Molecular dynamics simulations of dioctadecyldimethylammonium chloride monolayers (1995) (19)
- Determining polyhedral arrangements of atoms using PageRank (2012) (17)
- Determining the water content of a drift gas using reduced ion mobility measurements (2014) (17)
- Dynamics of Interfacial Electron Transfer from Betanin to Nanocrystalline TiO2: The Pursuit of Two-Electron Injection (2015) (17)
- p-Benzyne derivatives that have exceptionally small singlet-triplet gaps and even a triplet ground state. (2003) (16)
- Solutes at the liquid:liquid phase boundary--Solubility and solvent conformational response alter interfacial microsolvation. (2015) (16)
- Ligand substituent effect observed for ytterbocene 4'-cyano-2,2':6',2' '-terpyridine. (2005) (14)
- Preferential solvation of metastable phases relevant to topological control within the synthesis of metal-organic frameworks. (2014) (14)
- Influence of aqueous ionic strength upon liquid:liquid interfacial structure and microsolvation (2016) (14)
- Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser-Induced Fluorescence Studies (2011) (13)
- 27Al Pulsed Field Gradient, Diffusion-NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions. (2018) (12)
- Sensitivity of Solvation Environment to Oxidation State and Position in the Early Actinide Period. (2015) (12)
- 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). (2015) (12)
- Amphiphile-Based Complex Fluids: The Self-Assembly Ensemble as Protagonist (2018) (12)
- Water Organization and Dynamics on Mineral Surfaces Interrogated by Graph Theoretical Analyses of Intermolecular Chemical Networks (2014) (12)
- Origins of Clustering of Metalate-Extractant Complexes in Liquid-Liquid Extraction. (2020) (11)
- Structural and Dynamic Heterogeneity of Capillary Wave Fronts at Aqueous Interfaces. (2017) (11)
- Structural and Thermodynamic Properties of the Cm(III) Ion Solvated by Water and Methanol. (2016) (11)
- Representations of energy landscapes by sublevelset persistent homology: An example with n-alkanes. (2020) (10)
- Solid-State Recrystallization Pathways of Sodium Aluminate Hydroxy Hydrates. (2020) (10)
- Structure modulated electronic contributions to metalloenediyne reactivity: synthesis and thermal Bergman cyclization of MLX2 compounds. (2009) (10)
- Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes - a case study of concentrated NaOH. (2019) (10)
- X‐ray absorption signatures of hydrogen‐bond structure in water–alcohol solutions (2018) (9)
- The role of basis set superposition error in water addition reactions to Ln(III) cations (2009) (9)
- Isolation of electronic from geometric contributions to Bergman cyclization of metalloenediynes. (2003) (9)
- A Combined Density Functional Theory and Spectrophotometry Study of the Bonding Interactions of [NpO2·M]4+ Cation-Cation Complexes. (2017) (8)
- Sensitivity of the properties of ruthenium "blue dimer" to method, basis set, and continuum model. (2012) (8)
- Square supramolecular assemblies of uranyl complexes in organic solvents. (2018) (8)
- 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. (2012) (8)
- Density functional analysis of ancillary ligand electronic contributions to metal-mediated enediyne cyclization. (2009) (8)
- Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium Hydroxide-Aluminate Solutions. (2018) (8)
- Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes. (2018) (8)
- "Covalent hydration" reactions in model monomeric Ru 2,2'-bipyridine complexes: thermodynamic favorability as a function of metal oxidation and overall spin states. (2011) (8)
- Competitive Interactions at Electrolyte/Octanol Interfaces: A Molecular Perspective (2020) (8)
- The Middle Science: Traversing Scale In Complex Many-Body Systems (2021) (7)
- Correction: Intermolecular network analysis of the liquid and vapor interfaces of pentane and water: microsolvation does not trend with interfacial properties. (2014) (7)
- Coordination of Actinides and the Chemistry Behind Solvent Extraction (2018) (7)
- Global topology of contact force networks: Insight into shear thickening suspensions. (2018) (7)
- Influence of bidentate ligand donor types on the formation and stability in 2 + 1 fac-[MI(CO)3]+ (M = Re, 99mTc) complexes. (2017) (7)
- Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization. (2020) (7)
- Amphiphile Organization in Organic Solutions: An Alternative Explanation for Small-Angle X-ray Scattering Features in Malonamide/Alkane Mixtures. (2020) (7)
- The Effect of Ions on the Optical Absorption Spectra of Aqueously Solvated Chromophores. (2019) (6)
- A homoleptic chromium(iii) carboxylate. (2018) (6)
- Amphiphile Conformation Impacts Aggregate Morphology and Solution Structure Across Multiple Lengthscales (2021) (6)
- Correlation between rheological properties of zinc carboxylate liquids and molecular structure. (2007) (6)
- Hierarchical phenomena in multicomponent liquids: simulation methods, analysis, chemistry. (2020) (6)
- PageRank as a collective variable to study complex chemical transformations and their energy landscapes. (2019) (5)
- Intermolecular Network Theory: A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions (2015) (5)
- Competitive Interactions Within Cm(III) Solvation in Binary Water/Methanol Solutions. (2018) (5)
- The surface structure of α-uranophane and its interaction with Eu(III) – An integrated computational and fluorescence spectroscopy study (2013) (5)
- Static electric dipole polarizabilities of tri- and tetravalent U, Np, and Pu ions. (2013) (5)
- Cluster Identification Using Modularity Optimization to Uncover Chemical Heterogeneity in Complex Solutions. (2021) (5)
- Building self-assembled molecular layers with axially substituted titanium phthalocyanines. (2010) (5)
- Mechanisms of Water Oxidation Catalyzed by Ruthenium Coordination Complexes (2011) (5)
- Static electric dipole polarizabilities of An(5+/6+) and AnO2 (+/2+) (An = U, Np, and Pu) ions. (2014) (4)
- Rh(III) Extraction by Phosphinic Acids from Nitrate Media (2015) (4)
- The Role of Excited State Proton Relays on the Photochemical Dynamics of Water Nanodroplets. (2019) (4)
- Basic Energy Sciences Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Basic Energy Sciences, November 3-5, 2015, Rockville, Maryland (2015) (4)
- H2 Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure (2016) (4)
- Intermolecular network analysis of the liquid and vapor interfaces of pentane and water: microsolvation does not trend with interfacial properties. (2014) (3)
- The "Hole" Story in Ionized Water from the Perspective of Ehrenfest Dynamics. (2020) (3)
- Molecular Dynamics and Network Analysis Reveal the Contrasting Roles of Polar Solutes Within Organic Phase Amphiphile Aggregation (2022) (3)
- Al27 NMR chemical shift of Al(OH)4 - calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems. (2020) (3)
- A TDDFT description of the low-energy excited states of copper and zinc metalloenediynes. (2003) (3)
- Basic Research Needs for Future Nuclear Energy: Report of the Basic Energy Sciences Workshop for Future Nuclear Energy, August 9-11, 2017 (2017) (3)
- The role of surfactant force field on the properties of liquid/liquid interfaces (2019) (3)
- Uranyl Speciation in the Presence of Specific Ion Gradients at the Electrolyte/Organic Interface (2021) (3)
- p‐Benzyne Derivatives that Have Exceptionally Small Singlet—Triplet Gaps and Even a Triplet Ground State. (2003) (3)
- Mechanisms of Al3+ Dimerization in Alkaline Solutions. (2020) (3)
- A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces. (2020) (2)
- Behavior of Linear and Nonlinear Dimensionality Reduction for Collective Variable Identification of Small Molecule Solution-Phase Reactions. (2021) (2)
- Ferrous iron reduction of superoxide, a proton-coupled electron-transfer four-point test. (2009) (2)
- An octanol hinge opens the door to water transport (2020) (2)
- Theory-Guided Inelastic Neutron Scattering of Crystalline Alkaline Aluminate Salts Bearing Principal Motifs of Solution-State Species. (2021) (2)
- Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics (2021) (2)
- Modulation of hydride formation energies in transition metal doped Mg by alteration of spin state (2013) (2)
- $^{27}\text{Al }$ NMR chemical shift of $\text{Al}(\text{OH})_{4}^{-}$ from first principles. Assessment of error cancellation in NMR chemical shift computations in chemically distinct reference and targeted systems (2019) (2)
- Alcohol Clustering Mechanisms in Supercritical Carbon Dioxide Using Pulsed-Field Gradient, Diffusion NMR and Network Analysis: Feedback on Stepwise Self-Association Models. (2019) (2)
- Efficient Intermolecular Energy Exchange and Soft Ionization of Water at Nanoplatelet Interfaces. (2020) (2)
- Interfacial Heterogeneity is Essential to Water Extraction into Organic Solvents (2018) (2)
- Reimagining Third Phase Formation as the Miscibility Gap of a Molecular Solution (2019) (1)
- Acceleration of metal-ligand complexation kinetics by electrospray ionization. (2017) (1)
- Shear stress dependence of force networks in 3D dense suspensions. (2021) (1)
- Foldamers: Structure, Properties, and Applications. Edited by Stefan Hecht and Ivan Huc. (2008) (1)
- A Viewpoint on Population Analyses (2021) (1)
- Solvent Extraction through the Lens of Advanced Modeling and Simulation (2019) (1)
- Radiochemistry Education at Washington State University: Sustaining Academic Radiochemistry for the Nation (2009) (1)
- Ensemble effects on allylic oxidation within explicit solvation environments. (2021) (1)
- Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al3+ coordination changes. (2023) (0)
- Identifying prenucleation species in concentrated, alkaline sodium aluminate solutions to improve aluminum processing efficiency (2022) (0)
- Genome and Large-scale Screening of Nanoporous Materials 9:00 am Predictive Materials Discovery: Finding Optimal Zeolites for Challenging Separation and Chemical Conversions (2016) (0)
- Modulating Aggregation in Microemulsions: The Dispersion by Competitive Intermolecular Interaction Model. (2022) (0)
- The Structure and Dynamics of the NaOH(aq):Gibbsite Interface (2021) (0)
- Gradient fit functions for two-body potential energy surfaces based upon a harmonic series (2010) (0)
- Special Issue on Hierarchical Organization in Solvent Extraction (2021) (0)
- Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation B (2018) (0)
- Decoupling the Effects of Hydrophobicity and Confinement Within Nanoporous Materials Used for Water-Alcohol Separation (2015) (0)
- Additive energy functions have predictable landscape topologies. (2023) (0)
- Impact of MOF topology upon solvent organization, dynamics, and solution phase stability (2015) (0)
- Magnetic Functions beyond the Spin-Hamiltonian. Structure and Bonding, 117 Volume and Series Edited by D. M. P. Mingos (Oxford University, UK). Springer: Berlin, Heidelberg, New York. 2006. x + 276 pp. $325.00. ISBN 3-540-26079-X. (2006) (0)
- Structure and reactivity of sodium aluminate complexes in alkaline solutions (2022) (0)
- Concentration dependent interfacial chemistry of the NaOH(aq): gibbsite interface. (2022) (0)
- Ensemble Effects of Explicit Solvation on Allylic Oxidation (2021) (0)
- Using Algebraic and Geometric Topology to Characterize Hierarchical Organization in Complex Solutions and Their Interfaces (2020) (0)
- AI3SD Video: The Shape of Data in Chemistry – Insights Gleaned from Complex Solutions and Their Interfaces (2020) (0)
- Dynamic Community Detection Decouples Multiple Time Scale Behavior of Complex Chemical Systems. (2022) (0)
- Heavy Anionic Complex Shows Unexpected Adsorption Behavior Coupled with Unique Interfacial Water Structure at a Soft Charged Interface (2018) (0)
- Molecular Dynamics and Network Analysis Reveal the Contrasting Roles of Polar Solutes Within Organic Phase Amphiphile Aggre- gation (2022) (0)
- DELTA-Topology: A Science Gateway for Experimental and Computational Chemical Data Analysis using Topological Models (2021) (0)
- Magnetic Contributions to Corundum-Eskolaite and Corundum-Hematite Phase Equilibria: a DFT Cluster Expansion Study (2022) (0)
- Nanoporous Materials Genome Center All-Hands Meeting (2014) (0)
- Molecular spectroscopy of actinide-ketimido complexes (2004) (0)
- Development of Approaches to Model Excited State Charge and Energy Transfer in Solution (2021) (0)
- Rethinking the magnetic properties of lepidocrocite: A density functional theory and cluster expansion study (2020) (0)
- Unexpected inverse correlations and cooperativity in ion-pair phase transfer (2021) (0)
- pH dependent reactivity of boehmite surfaces from first principles molecular dynamics. (2022) (0)
- Innovative Separations Research and Development Needs for Advanced Fuel Cycles (2022) (0)
- The Contrasting Role of Water and Acid Within Organic Phase Amphiphile Aggregation (2021) (0)
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