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Competitive Interactions at Electrolyte/Octanol Interfaces: A Molecular Perspective

Journal of physical chemistry. C, 2020-05, Vol.124 (20), p.10924-10934

2020

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Deconstructing Hydrogen-Bond Networks in Confined Nanoporous Materials: Implications for Alcohol–Water Separation

Journal of physical chemistry. C, 2014-08, Vol.118 (34), p.19723-19732

2014

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An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry

The journal of physical chemistry letters, 2023-08, Vol.14 (30), p.6743-6748

2023

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Towards a unified description of the hydrogen bond network of liquid water: a dynamics based approach

The Journal of chemical physics, 2014-12, Vol.141 (21), p.214107-214107

2014

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Preferential Solvation of Metastable Phases Relevant to Topological Control Within the Synthesis of Metal–Organic Frameworks

Inorganic chemistry, 2014-09, Vol.53 (17), p.8930-8940

2014

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Amphiphile-Based Complex Fluids: The Self-Assembly Ensemble as Protagonist

ACS central science, 2019-01, Vol.5 (1), p.10-12

Clark, Aurora E

2019

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Square supramolecular assemblies of uranyl complexes in organic solvents

Chemical communications (Cambridge, England), 2018, Vol.54 (72), p.10064-10067

2018

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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, 2015-01, Vol.11 (1), p.55-63

2015

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Beyond Exciton Theory: A Time-Dependent DFT and Franck−Condon Study of Perylene Diimide and Its Chromophoric Dimer

Journal of the American Chemical Society, 2007-06, Vol.129 (24), p.7586-7595

2007

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Mechanisms of Water Oxidation Catalyzed by Ruthenium Diimine Complexes

Inorganic chemistry, 2008-03, Vol.47 (6), p.1753-1764

2008

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Thermodynamic and Structural Features of Aqueous Ce(III)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (44), p.11198-11206

2008

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ChemNetworks: A complex network analysis tool for chemical systems

Journal of computational chemistry, 2014-03, Vol.35 (6), p.495-505

2014

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Structural and Dielectric Properties of Quartz−Water Interfaces

Journal of physical chemistry. C, 2008-12, Vol.112 (50), p.19986-19994

2008

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Modulating Aggregation in Microemulsions: The Dispersion by Competitive Intermolecular Interaction Model

The journal of physical chemistry letters, 2022-12, Vol.13 (47), p.10981-10987

2022

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Adsorbate Organization Characterized by Sublevelset Persistent Homology

Journal of chemical theory and computation, 2023-06, Vol.19 (11), p.3303-3312

2023

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Integrated Computational and Experimental Protocol for Understanding Rh(III) Speciation in Hydrochloric and Nitric Acid Solutions

Inorganic chemistry, 2014-12, Vol.53 (23), p.12315-12322

2014

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The Middle Science: Traversing Scale In Complex Many-Body Systems

ACS central science, 2021-08, Vol.7 (8), p.1271-1287

2021

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Additive energy functions have predictable landscape topologies

The Journal of chemical physics, 2023-04, Vol.158 (16)

2023

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Unexpected inverse correlations and cooperativity in ion-pair phase transfer

Chemical science (Cambridge), 2021-10, Vol.12 (41), p.1393-13939

2021

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Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

Frontiers in chemistry, 2021-03, Vol.9, p.624937-624937

2021

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An octanol hinge opens the door to water transport

Chemical science (Cambridge), 2021-02, Vol.12 (6), p.2294-233

2021

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H₂ Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure

Materials, 2016-07, Vol.9 (7), p.578

2016

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Origins of Clustering of Metalate–Extractant Complexes in Liquid–Liquid Extraction

ACS applied materials & interfaces, 2021-05, Vol.13 (20), p.24194-24206

2021

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Surfactant-enhanced heterogeneity of the aqueous interface drives water extraction into organic solvents

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (6), p.2866-2874

2019

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pH dependent reactivity of boehmite surfaces from first principles molecular dynamics

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (23), p.14177-14186

2022

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Competitive Interactions at Electrolyte/Octanol Interfaces: A Molecular Perspective

Deconstructing Hydrogen-Bond Networks in Confined Nanoporous Materials: Implications for Alcohol–Water Separation

An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry

Towards a unified description of the hydrogen bond network of liquid water: a dynamics based approach

Preferential Solvation of Metastable Phases Relevant to Topological Control Within the Synthesis of Metal–Organic Frameworks

Amphiphile-Based Complex Fluids: The Self-Assembly Ensemble as Protagonist

Square supramolecular assemblies of uranyl complexes in organic solvents

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)

Beyond Exciton Theory: A Time-Dependent DFT and Franck−Condon Study of Perylene Diimide and Its Chromophoric Dimer

Mechanisms of Water Oxidation Catalyzed by Ruthenium Diimine Complexes

Thermodynamic and Structural Features of Aqueous Ce(III)

ChemNetworks: A complex network analysis tool for chemical systems

Structural and Dielectric Properties of Quartz−Water Interfaces

Modulating Aggregation in Microemulsions: The Dispersion by Competitive Intermolecular Interaction Model

Adsorbate Organization Characterized by Sublevelset Persistent Homology

Integrated Computational and Experimental Protocol for Understanding Rh(III) Speciation in Hydrochloric and Nitric Acid Solutions

The Middle Science: Traversing Scale In Complex Many-Body Systems

Additive energy functions have predictable landscape topologies

Unexpected inverse correlations and cooperativity in ion-pair phase transfer

Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

An octanol hinge opens the door to water transport

H₂ Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure

Origins of Clustering of Metalate–Extractant Complexes in Liquid–Liquid Extraction

Surfactant-enhanced heterogeneity of the aqueous interface drives water extraction into organic solvents

pH dependent reactivity of boehmite surfaces from first principles molecular dynamics

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