Publications associées à Mechanistic Insights on Functionalization of Graphene with Ozone

Publications associées (9)

Electrochemical-repaired porous graphene membranes for precise ion-ion separation

Kumar Varoon Agrawal, Kangning Zhao, Heng-Yu Chi, Kuang-Jung Hsu, Mojtaba Chevalier, Yueqing Shen, Shuqing Song, Zongyao Zhou

The preparation of atom-thick porous lattice hosting & Aring;-scale pores is attractive to achieve a large ion-ion selectivity in combination with a large ion flux. Graphene film is an ideal selective layer for this if high-precision pores can be incorpora ...

Nature Portfolio2024

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Nicola Marzari, Giovanni Pizzi, Sebastiaan Philippe Huber, Marnik Bercx, Austin Jacob Zadoks, Kristjan Eimre, Jusong Yu

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

2023

Lone Pair Rotation and Bond Heterogeneity Leading to Ultralow Thermal Conductivity in Aikinite

Virginia Carnevali

Understanding the relationship between the crystal structure, chemical bonding, and lattice dynamics is crucial for the design of materials with low thermal conductivities, which are essential in fields as diverse as thermoelectrics, thermal barrier coatin ...

2023

Mass-zero constrained dynamics for simulations based on orbital-free density functional theory

Sara Bonella

A new algorithm for efficient and fully time-reversible integration of first-principles molecular dynamics based on orbital-free density functional theory (OFDFT) is presented. The algorithm adapts to this nontrivial case, the recently introduced Mass-Zero ...

2022

Many-Body Study of Iron(III)-Bound Human Serum Transferrin br

Edward Baxter Linscott

We present the very first density functional theory and dynamical meanfield theory calculations of iron-bound human serum transferrin. Peaks in the optical conductivity at250, 300, and 450 nm were observed, in line with experimental measurements. Spin mult ...

2022

Recent Applications of Porous Organic Polymers Prepared via Friedel-Crafts Reaction under the Catalysis of AlCl3: A Review

Mehrdad Asgari, Nazanin Taheri

Since the development of porous materials, porous organic polymers (POPs) have received much attention due to advantages such as attractive architecture, large pore volume, high surface area, and immense porosity. Furthermore, their porous structure can be ...

AMER CHEMICAL SOC2022

Excitons on a microscopic level: The mixed dynamic structure factor

Igor Reshetnyak

The dynamic structure factor of materials is proportional to their linear electronic response and it displays their excitation spectra. Usually the response is measured on the same length scale as the perturbation. Here, we illustrate that much can be gain ...

AMER PHYSICAL SOC2019

Transition from Mn4+ to Mn3+ induced by surface reconstruction at lambda-MnO2(001)

Alfonso Baldereschi

Structural and electronic properties of the lambda-MnO2(001) surface are investigated applying density functional theory approach. The calculations show that all Mn ions at unreconstructed smooth surface preserve the +4 oxidation state observed in the bulk ...

2010

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin, Anatole von Lilienfeld

2007