Mark DelloStritto
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View article: Molecular dynamics studies of knotted polymers
Molecular dynamics studies of knotted polymers Open
Molecular dynamics calculations have been used to explore the influence of knots on the strength of a polymer strand. In particular, the mechanism of breaking 31, 41, 51, and 52 prime knots has been studied using two very different models …
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: Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional
Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional Open
Transition metal oxide materials are of great utility, with a diversity of topical applications ranging from catalysis to electronic devices. Because of their widespread importance in materials science, there is increasing interest in deve…
View article: Probing the Gold/Water Interface with Surface-Specific Spectroscopy
Probing the Gold/Water Interface with Surface-Specific Spectroscopy Open
Water is an integral component in electrochemistry, in the generation of the electric double layer, and in the propagation of the interfacial electric fields into the solution; however, probing the molecular-level structure of interfacial …
View article: Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil
Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil Open
Electron attachment to DNA by low energy electrons can lead to DNA damage, so a fundamental understanding of how electrons interact with the components of nucleic acids in solution is an open challenge. In solution, low energy electrons ca…
View article: Probing Heterogeneous Charge Distributions at the α-Al<sub>2</sub>O<sub>3</sub>(0001)/H<sub>2</sub>O Interface
Probing Heterogeneous Charge Distributions at the α-Al<sub>2</sub>O<sub>3</sub>(0001)/H<sub>2</sub>O Interface Open
Unlike metal or semiconductor electrodes, the surface charge resulting from the protonation or deprotonation of insulating mineral oxides is highly localized and heterogeneous in nature. In this work the Stark active C≡N stretch of potassi…
View article: ProbingHeterogeneous Charge Distributions at theα‑Al2O3(0001)/H2O Interface
ProbingHeterogeneous Charge Distributions at theα‑Al2O3(0001)/H2O Interface Open
Unlike metal or semiconductor
electrodes, the surface charge resulting
from the protonation or deprotonation of insulating mineral oxides
is highly localized and heterogeneous in nature. In this work the
Stark active CN stretch of potassi…
View article: Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations
Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations Open
Aqueous chloride is simulated using PBE-D3, PBE0-D3, and SCAN to investigate the impact of exchange and correlation approximations; we find the exact exchange fraction strongly impacts the energetics and polarizability of solvated chloride.
View article: Bond-Dependent Thole Model for Polarizability and Spectroscopy
Bond-Dependent Thole Model for Polarizability and Spectroscopy Open
We present a new model for the calculation of molecular polarizabilities from effective atomic polarizabilities. This model is based on the Thole modified dipole interaction model for molecular polarizabilities, where the total polarizabil…
View article: Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface
Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface Open
Alumina is one of the most abundant minerals and has a wide range of industrial applications, with catalysis as one of the most important. Of particular relevance for catalysis is the structure of the mineral/water interface. In this work,…
View article: Effect of Interlayer Co<sup>2+</sup> on Structure and Charge Transfer in NiFe Layered Double Hydroxides
Effect of Interlayer Co<sup>2+</sup> on Structure and Charge Transfer in NiFe Layered Double Hydroxides Open
We present that the intercalation of Co in Ni/Fe layered double hydroxides (LDH) significantly improves the electrocatalytic performance of the LDH for the oxygen evolution reaction. The mechanism behind the improvement and the structure o…