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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Kinetic Control of High-Pressure Phase Transition: A Case Study on [gamma] p-Nitrophenol
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Linear and Nonlinear Optical Properties of All- cis and All- trans Poly( p -phenylenevinylene)
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Tailoring p-Type Behavior in ZnO Quantum Dots through Enhanced Sol–Gel Synthesis: Mechanistic Insights into Zinc Vacancies
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First-Principles Calculation of Water p K a Using the Newly Developed SCAN Functional
Acid/base chemistry is an intriguing topic that still constitutes a challenge for computational chemistry. While estimating the acid dissociation constant (or pK a ) could shed light on many chemistry processes, especially in the fields of biochemistry and geochemistry, evaluating the relative stability between protonated and nonprotonated species is often very difficult. Indeed, a prerequisite for calculating the pK a of any molecule is an accurate description of the energetics of water dissociation. In this study, we applied constrained molecular dynamics simulations, a noncanonical sampling technique, to investigate the water deprotonation process by selecting the OH distance as the reaction coordinate. The calculation is based on density functional theory and the newly developed SCAN functional, which has shown excellent performance in describing water structure. This first benchmark of SCAN on a chemical reaction shows that this functional accurately models the energetics of proton transfer reactions in an aqueous environment. After taking Coulomb long-range corrections and nuclear quantum effects into account, the estimated water pK a is only 1.0 pK a unit different from the target experimental value. Our results show that the combination of SCAN and constrained MD successfully reproduces the chemistry of water and constitutes a good framework for calculating the free energy of chemical reactions of interest.
Tuning Hole Mobility of Individual p-Doped GaAs Nanowires by Uniaxial Tensile Stress
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Nanometer-Scale Lateral p–n Junctions in Graphene/α-RuCl 3 Heterostructures
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Access to Corrole-Appended Persubstituted Benzofurans by a Multicomponent Reaction: The Dual Role of p -Chloranil
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Selective Area Regrowth Produces Nonuniform Mg Doping Profiles in Nonplanar GaN p–n Junctions
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