Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Jessica L McKinley"'
Autor:
Peiyu Zhang, Bochen Li, Qun Zeng, Jessica L McKinley, Shuhao Wen, Guangxu Sun, Chandler Greenwell, Gregory J. O. Beran
Publikováno v:
Chemical Science. 11:2200-2214
Molecular crystal structure prediction is increasingly being applied to study the solid form landscapes of larger, more flexible pharmaceutical molecules. Despite many successes in crystal structure prediction, van der Waals-inclusive density functio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4de8ec70a9ed251741e6a435a5256ae4
https://doi.org/10.1039/c9sc05689k
https://doi.org/10.1039/c9sc05689k
Publikováno v:
Journal of Chemical Theory and Computation. 15:5259-5274
Ab initio nuclear magnetic resonance chemical shift prediction plays an important role in the determination or validation of crystal structures. The ability to predict chemical shifts more accurately can translate to increased confidence in the resul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e675151c21a890cc949e84774e328b2
https://doi.org/10.1021/acs.jctc.9b00481
https://doi.org/10.1021/acs.jctc.9b00481
Publikováno v:
J Chem Phys
The ability to predict not only what organic crystal structures might occur but also the thermodynamic conditions under which they are the most stable would be extremely useful for discovering and designing new organic materials. The present study ta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6555d959f5a4b11091b06e04f4167841
https://pubmed.ncbi.nlm.nih.gov/33832233
https://pubmed.ncbi.nlm.nih.gov/33832233
Publikováno v:
Faraday Discussions. 211:181-207
Quasi-harmonic approaches provide an economical route to modeling the temperature dependence of molecular crystal structures and properties. Several studies have demonstrated good performance of these models, at least for rigid molecules, when using
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4be8c6696d7efee4bc1180c78d56dfbe
https://doi.org/10.1039/c8fd00048d
https://doi.org/10.1039/c8fd00048d
Publikováno v:
Chemical science, vol 8, iss 11
Solid carbon dioxide exhibits a rich phase diagram at high pressures. Metastable phase III is formed by compressing dry ice above ∼10-12 GPa. Phase VII occurs at similar pressures but higher temperatures, and its stability region is disconnected fr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e792047a54a1e50e2d9b5ae75189312
https://doi.org/10.1039/c7sc03267f
https://doi.org/10.1039/c7sc03267f
Autor:
Chandler, Greenwell, Jessica L, McKinley, Peiyu, Zhang, Qun, Zeng, Guangxu, Sun, Bochen, Li, Shuhao, Wen, Gregory J O, Beran
Publikováno v:
Chemical Science
Widely used crystal structure prediction models based on density functional theory can perform poorly for conformational polymorphs, but a new model corrects those polymorph stability rankings.
Molecular crystal structure prediction is increasin
Molecular crystal structure prediction is increasin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d6d9a2f52a38523961333f57deceef9f
https://pubmed.ncbi.nlm.nih.gov/32190277
https://pubmed.ncbi.nlm.nih.gov/32190277
Autor:
Chris Lee, Ariana E. Nguyen, John Mann, François Léonard, Brandon N. Davis, Jessica L McKinley, I-Hsi Lu, Mark Triplett, Velveth Klee, Ludwig Bartels, Sarah Bobek, David Barroso, Joseph Martinez, Erickson Kristopher J, Edwin Preciado, A. Alec Talin
Publikováno v:
Nano Letters. 15:2612-2619
Transition metal dichalcogenides (TMDs) have emerged as a new class of two-dimensional materials that are promising for electronics and photonics. To date, optoelectronic measurements in these materials have shown the conventional behavior expected f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15fdd50708e529337dec5454ee37a016
https://doi.org/10.1021/acs.nanolett.5b00190
https://doi.org/10.1021/acs.nanolett.5b00190
Autor:
Talat S. Rahman, Chen Wang, Ludwig Bartels, Yeming Zhu, Quan Ma, Koichi Yamaguchi, KatieMarie Magnone, John Mann, Patrick Odenthal, Jonathan Wyrick, Michelle Wurch, Tai Tran, Roland Kawakami, Duy Le, Tianyang Chen, Jessica L McKinley, Dezheng Sun, Tony F. Heinz
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 25(25)
Sputtering of MoS2 films of single-layer thickness by low-energy argon ions selectively reduces the sulfur content of the material without significant depletion of molybdenum. X-ray photoelectron spectroscopy shows little modification of the Mo 3d st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a13dc26f77a0b27252d2fe892a3ea2c
https://pubmed.ncbi.nlm.nih.gov/23708055
https://pubmed.ncbi.nlm.nih.gov/23708055