STHAM: an agent based model for simulating human exposure across high resolution spatiotemporal domains

Autor: Ramkiran Gouripeddi, Julio C. Facelli, Albert M. Lund

Publikováno v: Journal of exposure science & environmental epidemiology

Human exposure to particulate matter and other environmental species is difficult to estimate in large populations. Individuals can encounter significant and acute variations in exposure over small spatiotemporal scales, and exposure is strongly tied

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::216720f0c717b5b7c04ccbed05c1104b
https://doi.org/10.1038/s41370-020-0216-4

Report on the sixth blind test of organic crystal structure prediction methods

Autor: Elia Schneider, Harald Oberhofer, Bouke P. van Eijck, Dennis M. Elking, Rafał Podeszwa, David P. McMahon, Angeles Pulido, Christina-Anna Gatsiou, Daniël T. de Jong, Constantinos C. Pantelides, D. W. M. Hofmann, Luca Iuzzolino, Artem R. Oganov, Chris J. Pickard, Marta B. Ferraro, Jan Gerit Brandenburg, Farren Curtis, Karsten Reuter, René de Gelder, Johannes Hoja, Yanchao Wang, Sharmarke Mohamed, Rona E. Watson, Graeme M. Day, Alston J. Misquitta, Wojciech Jankiewicz, Saswata Bhattacharya, Roberto Car, Richard I. Cooper, Murray G. Read, Marcus A. Neumann, Alexander Dzyabchenko, Katherine Cosburn, Álvaro Vázquez-Mayagoitia, Luca M. Ghiringhelli, Stefan Grimme, Alexandre Tkatchenko, Jian Lv, Jack Yang, Francesca Vacarro, Patrick McCabe, Herma M. Cuppen, L. N. Kuleshova, Joost A. van den Ende, Julio C. Facelli, Yanming Ma, Claire S. Adjiman, Krzysztof Szalewicz, Renu Chadha, Gilles A. de Wijs, Sarah L. Price, Frank J. J. Leusen, Mark E. Tuckerman, Noa Marom, Niek J. J. de Klerk, Manolis Vasileiadis, Richard J. Needs, Shigeaki Obata, Gabriel Ignacio Pagola, J.E. Campbell, Anthony M. Reilly, A. Daniel Boese, Qiang Zhu, Hsin-Yu Ko, Robert A. DiStasio, Rita Bylsma, Leslie Vogt, Hugo Meekes, Xiayue Li, Artëm E. Masunov, Colin R. Groom, John Kendrick, David H. Case, Pawanpreet Singh, Thomas S. Gee, Louise S. Price, Rebecca K. Hylton, Gregory P. Shields, Jason C. Cole, Michael P. Metz, Christoph Schober, Bartomeu Monserrat, Christopher R. Taylor, Hitoshi Goto, Isaac J. Sugden, Jonas Nyman, Peter J. Bygrave, Rui Guo, Albert M. Lund, Laszlo Fusti-Molnar, Sanjaya Lohani, Anita M. Orendt

Publikováno v: Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, pp. 439-459
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, 439-459
Acta Crystallographica Section B
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecul

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0eb079431c87879fc6156350d86a5525

Crystal structure prediction from first principles: The crystal structures of glycine

Autor: Marta B. Ferraro, Gabriel Ignacio Pagola, Julio C. Facelli, Albert M. Lund, Anita M. Orendt

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and energy evaluation provided b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::234751b845d8807dabbd36f0c3566511
https://www.sciencedirect.com/science/article/abs/pii/S0009261415001682