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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...

Strong coupling between light and molecular matter is currently attracting interest both in chemistry and physics, in the fast-growing field of molecular polaritonics. The large near-field enhancement of the electric fie...

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...

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...

La química y la física son disciplinas científicas que abarcan un conjunto específico de teorías, cada una de ellas con sus propios conceptos y leyes. Aunque ambas disciplinas mantienen un estrecho contacto en vario...

Neutron star crusts are studied using a classical molecular dynamics model developed for heavy-ion reactions. After the model is shown to produce a plethora of the so-called pasta shapes, a series of techniques borrowed ...

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...

Abstract While the ultra‐low velocity zones (ULVZs) may hold key information about deep Earth dynamics, their elusive state and origin remain enigmatic. Recent high‐pressure experiments suggest that ULVZs may origina...

Abstract Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-qua...

Fil: Ondarse Álvarez, Danielys. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Fil: Ondarse Álvarez, Danielys. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina...

Fil: Alfonso Hernández, Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Las simulaciones de dinámica molecular no adiabática resultan una herramienta indispensable en el estudio de los ...

"En esta tesis, se estudia el uso de iniciadores multifuncionales para la polimerización en masa de estireno. El objetivo general es desarrollar modelos matemáticos detallados, y a la vez genéricos, que permitan descr...