Eric Borguet
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View article: On the role of α-alumina in the origin of life: Surface-driven assembly of amino acids
On the role of α-alumina in the origin of life: Surface-driven assembly of amino acids Open
We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting the self-assembly of amino acids. Using classical molecular dynamics simulations, we demonstrate that the α-alumi…
View article: On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids
On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids Open
We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting the self-assembly of amino acids. Using force-field-based molecular dynamics simulations, we demonstrate that the…
View article: On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids
On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids Open
We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting the self-assembly of amino acids. Using force-field-based molecular dynamics simulations, we demonstrate that the…
View article: The Conductivity of Mno2 Nanosheets Synthesized Via the Thermal Decomposition of Kmno4
The Conductivity of Mno2 Nanosheets Synthesized Via the Thermal Decomposition of Kmno4 Open
View article: Nanoconfined Interfaces for Highly Selective Separation of Critical Rare Earth Elements
Nanoconfined Interfaces for Highly Selective Separation of Critical Rare Earth Elements Open
Industrial demand for rare earth elements (REEs) has surged over the past three decades due to their unique properties that support sustainable energy and new technologies. Separating individual REEs is challenging and hazardous, typically…
View article: On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids
On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids Open
We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting the self-assembly of amino acids. Using force-field-based molecular dynamics simulations, we demonstrate that the…
View article: Topological properties of interfacial hydrogen bond networks
Topological properties of interfacial hydrogen bond networks Open
View article: Determining the Dielectric Constant of Solid/Liquid Interfaces
Determining the Dielectric Constant of Solid/Liquid Interfaces Open
The dielectric constant ($\varepsilon^{\prime}$) of interfacial water is an important parameter, but its measurement has posed challenges, and no consensus has been reached on a generalized expression. We derived a formula for $\varepsilon…
View article: Bridging molecular-scale interfacial science with continuum-scale models
Bridging molecular-scale interfacial science with continuum-scale models Open
View article: Topological properties of interfacial hydrogen bond networks
Topological properties of interfacial hydrogen bond networks Open
Hydrogen bonds play a crucial role in the anomalous behavior of water. While the properties of individual H-bonds have been extensively studied, the topological characteristics of the resulting H-bond network remain less explored. In this …
View article: Comparing Meta-GGAs, +U Corrections, and Hybrid Functionals for Polaronic Point Defects in Layered MnO$_2$, NiO$_2$, and KCoO$_2$
Comparing Meta-GGAs, +U Corrections, and Hybrid Functionals for Polaronic Point Defects in Layered MnO$_2$, NiO$_2$, and KCoO$_2$ Open
Defects in a material can significantly tune properties and enhance utility. Hybrid functionals like HSE06 are often used to describe solids with such defects. However, geometry optimization (including accounting for effects such as Jahn-T…
View article: COF-supported zirconium oxyhydroxide as a versatile heterogeneous catalyst for Knoevenagel condensation and nerve agent hydrolysis
COF-supported zirconium oxyhydroxide as a versatile heterogeneous catalyst for Knoevenagel condensation and nerve agent hydrolysis Open
A composite of catalytic Lewis acidic zirconium oxyhydroxides (8 wt %) and a covalent organic framework (COF) was synthesized. X-ray diffraction and infrared (IR) spectroscopy reveal that COF's structure is preserved after loading with zir…
View article: Energy Frontier Research Centers: Center for the Computational Design of Functional Layered Materials (CCDM) August 1, 2014 - July 31, 2018; Center for Complex Materials from First Principles (CCM) August 1, 2018 - July 31, 2021 (Final Report)
Energy Frontier Research Centers: Center for the Computational Design of Functional Layered Materials (CCDM) August 1, 2014 - July 31, 2018; Center for Complex Materials from First Principles (CCM) August 1, 2018 - July 31, 2021 (Final Report) Open
The mission of the DOE Energy Frontier Research Centers CCDM (2014-2018) and CCM (2018-2021) was to theoretically develop, computationally apply, and experimentally validate electronic structure methods for all materials, with a focus on t…
View article: Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment
Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment Open
Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human activities such as agriculture, water purification, energy production and storage, environmental contaminant remediation, and nuclear waste reposito…
View article: Methods and devices for generation of broadband pulsed radiation
Methods and devices for generation of broadband pulsed radiation Open
Methods and apparatus for non-collinear optical parametric amplification (NOPA) are provided. Broadband phase matching is achieved with a non-collinear geometry and a divergent signal seed to provide bandwidth gain. A chirp may be introduc…
View article: Local potentials and dynamics at aqueous-oxide interfaces
Local potentials and dynamics at aqueous-oxide interfaces Open
Interfacial water structure is key to diverse chemical and physical processes, including many of environmental and geochemical relevance.It can be probed by vibrational sumfrequency generation (vSFG) spectroscopy as well as ultrafast time-…
View article: Superhydrophilicity of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si22.svg"> <mml:mrow> <mml:mi>α</mml:mi> </mml:mrow> </mml:math> -alumina surfaces results from tight binding of interfacial waters to specific aluminols
Superhydrophilicity of -alumina surfaces results from tight binding of interfacial waters to specific aluminols Open
View article: Superhydrophilicity of α-Alumina Surfaces Results from Tight Binding of Interfacial Waters to Specific Aluminols
Superhydrophilicity of α-Alumina Surfaces Results from Tight Binding of Interfacial Waters to Specific Aluminols Open
Hypothesis: Understanding the microscopic driving force of water wetting is challenging and important for design of materials, the relations between structure, dynamics and hydrogen bonds of interfacial water can be investigated using mole…
View article: CCDC 2179854: Experimental Crystal Structure Determination
CCDC 2179854: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2179856: Experimental Crystal Structure Determination
CCDC 2179856: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2179855: Experimental Crystal Structure Determination
CCDC 2179855: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2179852: Experimental Crystal Structure Determination
CCDC 2179852: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2179853: Experimental Crystal Structure Determination
CCDC 2179853: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2179857: Experimental Crystal Structure Determination
CCDC 2179857: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Vibrational Dynamics at Aqueous–Mineral Interfaces
Vibrational Dynamics at Aqueous–Mineral Interfaces Open
The dynamics of water at mineral surfaces has attracted much attention due to the marked differences, compared to the bulk, in the ability of interfacial water populations to redistribute vibrational energy, largely due to perturbations in…
View article: Superhydrophilicity of $\alpha$-Alumina Surfaces Results from Tight Binding of Interfacial Waters to Specific Aluminols
Superhydrophilicity of $\alpha$-Alumina Surfaces Results from Tight Binding of Interfacial Waters to Specific Aluminols Open
Understanding the microscopic driving force of water wetting is challenging and important for design of materials. In this work, we investigate, using classical molecular dynamics simulations, the water/$\alpha$-alumina (0001) and ($11\ove…
View article: Reimagining the <i>e<sub>g</sub></i><sup>1</sup> Electronic State in Oxygen Evolution Catalysis: Oxidation‐State‐Modulated Superlattices as a New Type of Heterostructure for Maximizing Catalysis
Reimagining the <i>e<sub>g</sub></i><sup>1</sup> Electronic State in Oxygen Evolution Catalysis: Oxidation‐State‐Modulated Superlattices as a New Type of Heterostructure for Maximizing Catalysis Open
The discovery of solid‐phase, inexpensive transition‐metal‐based water oxidation catalysts is a central goal for renewable energy, and has led to a general consensus that a partially populated metal e g d ‐electronic state is desirable, le…
View article: Investigations of water/oxide interfaces by molecular dynamics simulations
Investigations of water/oxide interfaces by molecular dynamics simulations Open
Water/oxide interfaces are ubiquitous on earth and show significant influence on many chemical processes. For example, understanding water and solute adsorption as well as catalytic water splitting can help build better fuel cells and sola…
View article: Tuning the Lewis acidity of metal–organic frameworks for enhanced catalysis
Tuning the Lewis acidity of metal–organic frameworks for enhanced catalysis Open
The kinetics of hydrolysis of dimethyl nitrophenyl phosphate (DMNP), a simulant of the nerve agent Soman, was studied and revealed transition metal salts as catalysts.
View article: Interplay between Intrinsic Thermal Stability and Expansion Properties of Functionalized UiO-67 Metal–Organic Frameworks
Interplay between Intrinsic Thermal Stability and Expansion Properties of Functionalized UiO-67 Metal–Organic Frameworks Open
The UiO family of metal-organic frameworks (MOFs) has been extensively studied for several applications owing to their high stability rendered by their robust secondary building units. The efficient design and use of these materials requir…