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We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build struct...

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...

A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress. In this formulation the MD cell shape a...

Este artículo investiga la dinámica de ingresos familiares en el corto plazo durante los años 90. La educación universitaria, como forma de protección contra caídas de ingresos, ciertos rangos demográficos asociad...

(Versión disponible en RI ITBA: preprint en arXiv). Versión final publicada disponible via DOI. "Large-scale neural mass models have been widely used to simulate resting-state brain activity from structural connectiv...

This study evaluates the effectiveness of Argentina’s economic stabilization programs (1992, 2002, 2015, and 2024) by examining the structural collaboration among economic actors. Rather than focusing solely on macroec...

Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC,...

We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program that was constructed in the late 1970s to do Assist...

In recent times, researchers across various fields have become interested in the topic of fractional calculus based on integrals and derivatives of fractional order. This area has numerous and widespread applications in ...

This study offers an examination of grassroots innovation actors and their integration within larger economic ecosystems. Through a comparative analysis in Oaxaca, Mexico; La Plata, Argentina; and Araucanía, Chile, this...