相关论文: Using Molecular Dynamics to Model the Binding Affi…
This work presents theoretical demonstration of Aharonov-Bohm (AB) effect in monolayer phosphorene nanorings (PNR). Atomistic quantum transport simulations of PNR are employed to investigate the impact of multiple modulation sources on the…
The potential leakage of nuclear waste, especially radioiodine, is a major safety concerning issue around the world. To remove radioiodine from nuclear waste efficiently, there is an urgent demand for adsorbents that possess both high…
It is not yet clear what drives the adsorption of ions on detonation nanodiamonds (DNDs), which plays a critical role on the loading (unloading) of chemotherapeutic drugs on (from) the surface of DNDs in their targeted therapy applications.…
Incorporating the bond-order-length-strength correlation mechanism [Sun CQ, Prog Solid State Chem 35, 1 -159 (2007)] and Borns criterion for melting [J. Chem. Phys. 7, 591(1939)] into the conventional Hall-Petch relationship has turned out…
Potassium 1,1$'$-dinitroamino-5,5$'$ bistetrazolate (K$_2$DNABT) is a nitrogen rich (50.3 $\%$ by weight, \ce{K2C2N12O4}) green primary explosive with high performance characteristics namely velocity of detonation (D = 8.33 km/s),…
The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary protic ionic liquid triethylammonium nitrate. Potential…
To enhance our understanding of oxidation in high-entropy alloys, the early stages of oxidation on the surface of Al10Nb15Ta5Ti30Zr40 were studied using density functional theory and thermodynamic modeling. Surface slabs were generated from…
An interacting boson model Hamiltonian determined from Hartree-Fock-Bogoliubov calculations with the new microscopic Gogny energy density functional D1M, is applied to the spectroscopic analysis of neutron-rich Yb, Hf, W, Os and Pt isotopes…
First principle modeling of nitrogen- and boron-doped phosphorene demonstrates the tendency toward formation of highly ordered structures. Nitrogen doping leads to the formation of -N-P-P-P-N- lines. Further transformation to -P-N-P-N-…
Black phosphorus nitrogen (BP-N) is an attractive high-energy-density material. However, high-pressure synthesized BP-N will decompose at low-pressure and cannot be quenched to ambient conditions. Finding a method to stabilize it at 0 GPa…
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is to determine the protonation state of the intermediates in…
The efficient and cost-effective conversion of nitro compounds to amines is crucial for industrial processes and environmental remediation, highlighting the growing demand for earth-abundant metal-based catalysts. In this study, magnetic…
Functionalized metal nanoparticles (NPs) have been proposed as promising radiosensitizing agents for more efficient radiotherapy treatment using photons and ion beams. Radiosensitizing properties of NPs may depend on many different…
Generic neural network potentials without forcing users to train potentials could result in significantly acceleration of total energy calculations. Takamoto et al. [Nat. Commun. (2022), 13, 2991] developed such a deep neural network…
Motivated by experimentally observed biocompatibility enhancement of nanoengineered cubic zirconia ZrO2 coatings to mesenchymal stromal cells, we have carried out computational analysis of the initial immobilization of one of known…
Recently, a new two-dimensional carbon allotrope, named biphenylene network (BPN) was experimentally realized. The BPN structure is composed of four-, six-, and eight-membered rings of sp$^2$-hybridized carbon atoms. In this work, we…
Although the immobilization of oligonucleotides (nucleic acid) on mineral surfaces is at the basis of different biotechnological applications, an atomistic understanding of the interaction of the nucleic acid components with the titanium…
We present a comprehensive study on the structure and optical properties of Mn-and Co-doped ZnO samples prepared via solid-state reaction method with different dopant concentrations and atmospheres. The samples were structural and…
Graphene nanoplatelets (GnPs) are promising candidates for gas sensing applications because they have a high surface area to volume ratio, high conductivity, and a high temperature stability. Also, they cost less to synthesize, and they are…
We carried out first-principles calculations within Density Functional Theory to investigate the structural, electronic and magnetic properties of boron-nitride (BN) honeycomb structure functionalized by adatom adsorption, as well as by the…