Automatic and Systematic Atomistic Simulations in the MedeA® Software Environment (Record no. 189206)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 02499nab a2200241 4500 |
| 008 - CÓDIGOS DE INFORMACIÓN DE LONGITUD FIJA - INFORMACIÓN GENERAL | |
| Campo de control de longitud fija | 260224s2015 xxu ing |
| 041 ## - IDIOMA | |
| Idioma | Inglés |
| 245 00 - TITULO | |
| Título | Automatic and Systematic Atomistic Simulations in the MedeA® Software Environment |
| Subtítulo | Application to EU-REACH |
| 260 ## - PUBLICACION, DISTRIBUCION, ETC | |
| Lugar de publicación, distribución, etc. | |
| Nombre de publicador, distribuidor, etc. | |
| Fecha de publicación, distribución, etc. | mayo/jun. 2015 |
| 270 ## - FECHA DE CARGA | |
| Fecha de carga | 15/09/2015 ; 15/09/2015 |
| 300 ## - DESCRIPCION FISICA | |
| Otra extensión | 12 p. ; 405-417 |
| 520 ## - RESUMEN, ETC | |
| Resumen | Transcripción del resumen del autor: This work demonstrates the systematic prediction of thermodynamic properties for batches of thousands of molecules using automated procedures. This is accomplished with newly developed tools and functions within the Material Exploration and Design Analysis (MedeA®) software environment, which handle the automatic execution of sequences of tasks for large numbers of molecules including the creation of 3D molecular models from 1D representations, systematic exploration of possible conformers for each molecule, the creation and submission of computational tasks for property calculations on parallel computers, and the post-processing for comparison with available experimental properties. After the description of the different MedeA® functionalities and methods that make it easy to perform such large number of computations, we illustrate the strength and power of the approach with selected examples from molecular mechanics and quantum chemical simulations. Specifically, comparisons of thermochemical data with quantum-based heat capacities and standard energies of formation have been obtained for more than 2 000 compounds, yielding average deviations with experiments of less than 4% with the Design Institute for Physical PRoperties (DIPPR) database. The automatic calculation of the density of molecular fluids is demonstrated for 192 systems. The relaxation to minimum-energy structures and the calculation of vibrational frequencies of 5 869 molecules are evaluated automatically using a semi-empirical quantum mechanical approach with a success rate of 99.9%. The present approach is scalable to large number of molecules, thus opening exciting possibilities with the advent of exascale computing. |
| 581 ## - ESTADO DE COLECCIÓN | |
| Estado de colección | 3 |
| 773 0# - CORRECCIÓN | |
| Título | Oil and Gas Science and Technology |
| Partes relacionadas | 70 |
| 942 ## - DESC. DE MATERIAL | |
| Tipo de item KOHA | Artículo de Revista |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Rozanska, Xavier |
| 9 (RLIN) | 54884 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Ungerer, Philippe |
| 9 (RLIN) | 28563 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Leblanc, Benoit |
| 9 (RLIN) | 54885 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Saxe, Paul |
| 9 (RLIN) | 54886 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Wimmer, Erich |
| 9 (RLIN) | 54887 |
| Biblioteca propietaria | Biblioteca actual | Fecha de adquisición | Inventario | Total de préstamos | Inventario | Fecha de carga | Tipo de item KOHA |
|---|---|---|---|---|---|---|---|
| Biblioteca Alejandro Angel Bulgheroni | Biblioteca Alejandro Angel Bulgheroni | 06/03/2026 | 200061438 | 200061438 | 06/03/2026 | Artículo de Revista |
