Applications of Artificial Intelligence to Computational Chemistry
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Analytical ultracentrifugation (AUC) primarily serves to investigate hydrodynamic and thermodynamic properties of natural and synthetic macromolecules and colloids in solution, dispersion or suspension. Beside such more conventional use, AUC can support ma ...
The high energy of hydrogen vibrations in solids is the origin of their strong impact on thermodynamic properties. The peculiar structure of complex hydrides amplifies this impact. We shed light on the vibrational properties of three allotropes of Ca(BH4)2 ...
This paper reports refinement studies on the temporal coupling scheme and time-stepping management of TRACE/S3K, a dynamically coupled code version of the thermal-hydraulics system code TRACE and the 3D core simulator Simulate-3K. The studies were carried ...
The Laboratory for Computational Molecular Design at ISIC devises original and accurate methodologies to establish, in silico, key structure property relationships of large chemical systems with particular emphasis on those associated with pi-conjugated fr ...
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as their hydrodynamic behavior. We focus on the evolution of the ...
We have studied the influence of implicit solvent models, inclusion of explicit water molecules, inclusion of vibrational effects, and density functionals on the quality of the predicted pK a of small amino acid side chain models. We found that the inclusi ...
We present a theoretical framework for the thermodynamic properties of supercoiling-induced denaturation bubbles in circular double-stranded DNA molecules. We explore how DNA supercoiling, ambient salt concentration, and sequence heterogeneity impact on th ...
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at the expense of introducing an additional set of high frequency normal modes ...
Naturally occurring intrastrand oxidative crosslink lesions have proven to be a potent source of endogenous DNA damage. Among the variety of lesions that can be formed and have been identified, G[8-5]C damage (in which the C8 atom of a guanine is covalentl ...
Atomistic models for friction suffer from the severe length- and time-scale restrictions of molecular dynamics. In this paper, a novel approach to quantify the scratching work and the energy associated with plastic activity is used. The approach is combine ...
