Buscar recursos académicos

Abstract A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shell case up t...

This study employs molecular dynamics (MD) simulations to systematically investigate the effects of the degree of polymerization (DP 10, 20, and 35) on the mechanical and tribological properties of nitrile butadiene rubb...

We report on a reversible structural phase transition of a two-dimensional system that can be locally induced by an external electric field. Two different structural configurations may coexist within a CO monolayer on Cu...

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both p...

Mitochondria orchestrate energy conversion and cell fate, yet label-free approaches that report both functional and physical states at the single-organelle level are nonexistent. Here, we combine atomic force microscopy ...

In the context of nanomechanics, elasticity is a notable physical property that has garnered recent interest for its roles at the nano-bio interface. This work introduces a novel application of molecular acoustics (ultra...

We present a study of the microscopic dynamics of water trapped in reverse non-ionic micelles by means of a series of molecular dynamics simulations. The analysis of the effects of micellar confinement on spectroscopical...

Students in A-Level and IB, and similar high-school curricula are expected to understand nucleophilic substitution mechanisms (SN1 and SN2), yet many rely on memorization because curricula do not provide a conceptual bri...

Molecular dynamics simulations are used to study the dynamics of a single Al nanosphere (singlet) colliding with an aggregate of two Al nanospheres (doublet) with initial Ⅰ-shaped configuration. Depending on the initia...

The aggregation of α-synuclein is associated with progression of Parkinson's disease. We have identified submicrometer supramolecular structures that mediate the early stages of the overall mechanism. The sequence of st...

Spintronics based on ferromagnetic metals and organic semiconductors has attracted great interest in recent years. Molecular-based spintronic devices, such as magnetic tunnel junctions, have been demonstrated with perfor...

Preservation of arthropod cuticles is of paramount importance for taphonomic interpretations in which the fossil record of the chitin-protein complex is considered a key molecular signature of the group studied. In this ...

Medium-entropy superalloys (MESAs) show promise for extreme-temperature applications, yet their governing defect mechanisms remain unclear. Here, we reveal the hot-deformation behavior of a MESA at 1120 °C using atomic-...

Abstract The research article reports a simple strategy through Vilsmeier Haack formylation for the synthesis of ethyl 1-formyl-1,2,3,6-tetrahydro-4-methyl-2-oxo/thioxo-6-phenylpyrimidine-5-carboxylates. The most facile ...

Efforts to harness quantum hardware relying on quantum mechanical principles have been steadily progressing. The search for novel material platforms that could spur the progress by providing new functionalities for solvi...

Identification of defects in crystalline structures is of vital importance when describing the plastic behavior of metals. Despite the increasing number of tools available in the literature, additional techniques are sti...

The short-range order structure of the Zr47,5Cu47,5Al5 and Zr40Cu40Al20 melts   was investigated by the method of molecular dynamics simulations. Based on the obtained results, partial pair correlation functions and di...

In this chapter, we will focus on a specific X‐raybased technique among those employed in surface science and which is especially suitable for the study of self‐assembled nanocrystals: Grazing Incidence Small Angle X...

Abstract Two-dimensional ferromagnetic materials hold great promise for advancing low-power, high-integrated spintronic devices due to their atomic flat surfaces and versatile interfacial modulation. However, achieving a...

Extracellular vesicles (EVs) are complex biological nanoparticles endogenously secreted by all eukaryotic cells. EVs carry a specific molecular cargo of proteins, lipids, and nucleic acids derived from cells of origin an...

Probing light–matter interaction at the nanometer scale is one of the most fascinating topics of modern optics. Its importance is underlined by the large span of fields in which such accurate knowledge of light–matte...

The thermal stability of N,N′-bis(1-ethylpropyl)-perylene-3,4,9,10-tetracarboxdiimide (EP-PTCDI) thin films deposited on Cu(100) has been characterized by using scanning tunneling microscopy (STM), X-ray photoelectron ...

We study the structural properties of networks formed by random sets of bit strings—namely the ordered arrays of binary variables representing, for instance, genetic information or cultural profiles. Two bit strings ar...

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...