Zobrazeno 1 - 10
of 116
pro vyhledávání: '"K, Whitmer"'
Autor:
Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. Pérez-Lemus, Riccardo Alessandri, Siva Dasetty, Trung D. Nguyen, Cintia A. Menéndez, Yiheng Wu, Yezhi Jin, Yinan Xu, Samuel Varner, John A. Parker, Andrew L. Ferguson, Jonathan K. Whitmer, Juan J. de Pablo
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-12 (2024)
Abstract Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of t
Externí odkaz:
https://doaj.org/article/2a70322fb5f74d0a893a5a7f7c6d0ad7
Autor:
Ramón González-Pérez, Stephen Adams, Alexander W. Dowling, William A. Phillip, Jonathan K. Whitmer
Publikováno v:
The Journal of Physical Chemistry A.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b3a030aa02c61b064ae3a5488a478c97
https://doi.org/10.1021/acs.jpca.3c00094
https://doi.org/10.1021/acs.jpca.3c00094
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3e3939bbb4cad69e9e5fd1aadd57115f
https://doi.org/10.1021/acs.jctc.2c01314
https://doi.org/10.1021/acs.jctc.2c01314
Publikováno v:
The Journal of Physical Chemistry A. 126:3392-3400
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled cluster ch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7bcaef2a0bd9bc3d9c69eb1649d42095
https://doi.org/10.1021/acs.jpca.2c02732
https://doi.org/10.1021/acs.jpca.2c02732
Publikováno v:
Soft matter.
Topological defects are a ubiquitous phenomenon across different physical systems. A better understanding of defects can be helpful in elucidating the physical behaviors of many real materials systems. In nematic liquid crystals, defects exhibit uniq
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9dd7c42d4da445eb1cd08f8c5f94e06
https://pubmed.ncbi.nlm.nih.gov/36533944
https://pubmed.ncbi.nlm.nih.gov/36533944
Publikováno v:
Journal of Chemical Theory and Computation. 16:1448-1455
An adaptive, machine learning-based sampling method is presented for simulation of systems having rugged, multidimensional free energy landscapes. The method's main strength resides in its ability to learn both from the frequency of visits to distinc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3083a9547c7d887062c3dff93d7eb0f9
https://doi.org/10.1021/acs.jctc.9b00883
https://doi.org/10.1021/acs.jctc.9b00883
Publikováno v:
Molecular Systems Design & Engineering. 5:1131-1136
New applications of liquid crystalline materials have increased the need for precise engineering of elastic properties. Recently, Sidky et al. [H. Sidky, J. J. de Pablo, and J. K. Whitmer Phys. Rev. Lett., 2018, 120, 107801] presented methods by whic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::925ed5a7aefd47a949b69cd25cbb98b4
https://doi.org/10.1039/c9me00065h
https://doi.org/10.1039/c9me00065h
Publikováno v:
Materials, Vol 14, Iss 120, p 120 (2021)
Materials
Materials
Ionic liquid crystals occupy an intriguing middle ground between room-temperature ionic liquids and mesostructured liquid crystals. Here, we examine a non-polarizable, fully atomistic model of the 1-alkyl-3-methylimidazolium nitrate family using mole
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::532c7e5609c4351935bcbd8f93bb3ab7
https://www.mdpi.com/1996-1944/14/1/120
https://www.mdpi.com/1996-1944/14/1/120
Publikováno v:
Soft Matter. 15:744-751
The kinetics of colloidal gels under narrow confinement are of widespread practical relevance, with applications ranging from flow in biological systems to 3D printing. Although the properties of such gels under uniform shear have received considerab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5af2a5c687d044598e3bfe6d247936ea
https://doi.org/10.1039/c8sm01451e
https://doi.org/10.1039/c8sm01451e
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-10 (2021)
The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::741c7778230de65afeb62e7dbaaa1f3f
https://doi.org/10.1038/s41524-021-00501-z
https://doi.org/10.1038/s41524-021-00501-z