Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Imanuel Bier"'
Autor:
Rithwik Tom, Siyu Gao, Yi Yang, Kaiji Zhao, Imanuel Bier, Eric A. Buchanan, Alexandr Zaykov, Zdeněk Havlas, Josef Michl, Noa Marom
Publikováno v:
Chemistry of Materials. 35:1373-1386
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eef814cb6718c2d8dee8ace31a8f62e0
https://doi.org/10.1021/acs.chemmater.2c03444
https://doi.org/10.1021/acs.chemmater.2c03444
Publikováno v:
ACS Energy Letters. 7:4061-4070
Ionic conductivity is a fundamental property to evaluate an electrolyte blend’s per- formance. Though it is a macroscopic quantity, ionic conductivity is derived from molecular interactions including the stoichiometry and relative population of ion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b99645b326f742fdf3e863da41f7525
https://doi.org/10.1021/acsenergylett.2c01947
https://doi.org/10.1021/acsenergylett.2c01947
Publikováno v:
Journal of Chemical Theory and Computation. 18:4456-4471
Molecular crystals of energetic materials (EMs) are denser than typical molecular crystals and are characterized by distinct intermolecular interactions between nitrogen-containing moieties. To assess the performance of dispersion-inclusive density f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56fd54425dc148855040c4ec053a9a5c
https://doi.org/10.1021/acs.jctc.2c00350
https://doi.org/10.1021/acs.jctc.2c00350
Autor:
Yun-Ting Hsieh, Anna M. Hiszpanski, Noa Marom, Dana O'Connor, Wen Wen, T. Yong-Jin Han, Imanuel Bier
Publikováno v:
CrystEngComm. 23:6023-6038
A molecular crystal structure prediction (CSP) workflow, based on the random structure generator, Genarris, and the genetic algorithm (GA), GAtor, is applied to the energetic materials 2,4,6-trinitrobenzene-1,3,5-triamine (TATB) and 2,4,6-trinitroben
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c119e3a6cc2eccdd3941df2cf05b0a0d
https://doi.org/10.1039/d1ce00745a
https://doi.org/10.1039/d1ce00745a
Autor:
Imanuel Bier, Noa Marom
Publikováno v:
The Journal of Physical Chemistry A. 124:10330-10345
We present a machine learned model for predicting the volume of a homomolecular crystal based on the single-molecule structure, implemented in the open-source Python package for Molecular Volume Estimation (PyMoVE). The model is based on two descript
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7e895f57037c1351d5e63d44925e6d3d
https://doi.org/10.1021/acs.jpca.0c06791
https://doi.org/10.1021/acs.jpca.0c06791
Publikováno v:
The Journal of chemical physics. 152(24)
We present Ogre, an open-source code for generating surface slab models from bulk molecular crystal structures. Ogre is written in Python and interfaces with the FHI-aims code to calculate surface energies at the level of density functional theory (D
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5741db1897880e05869a24434e351464
https://pubmed.ncbi.nlm.nih.gov/32610993
https://pubmed.ncbi.nlm.nih.gov/32610993
Publikováno v:
The Journal of Physical Chemistry A. 121:3976-3990
Computational fluid dynamics simulations of a flow reactor provided 3D spatial distributions of its temperature and flow profiles and abundances of sulfuric acid, nitrogeneous base, and the acid–base clusters formed from them. Clusters were simulat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb2b611b2cc163c52816eddd729f4274
https://doi.org/10.1021/acs.jpca.7b00252
https://doi.org/10.1021/acs.jpca.7b00252
Autor:
Álvaro Vázquez-Mayagoitia, Imanuel Bier, Harriet O’Brien, Rithwik Tom, Timothy Rose, Noa Marom
Genarris is an open source Python package for generating random molecular crystal structures with physical constraints for seeding crystal structure prediction algorithms and training machine learning models. Here we present a new version of the code
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6a592a7c884a6cd85d562c6440fd2e9
Autor:
J. M. Zobitz, Emmanuel Okanla, Yia Vue, Jeremy A. Anthony, Samira A. Osman, Imanuel Bier, Jennifer Vorarath, Emily Gregg, Jennifer Baccam, Ryan Mulcahy, Austin Wagner, Kevin C. Schultz, Leif Halverson, Alex Sushko, Adam R Pancoast, Emily Gaenzle Schilling
Publikováno v:
SPORA: A Journal of Biomathematics.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::456355690a7a28f5c5bf2ca66ba2e98f
https://doi.org/10.30707/spora4.1anthony
https://doi.org/10.30707/spora4.1anthony