Zobrazeno 1 - 10
of 519
pro vyhledávání: '"Tuckerman, Mark"'
Autor:
Wang, Yuanqing, Takaba, Kenichiro, Chen, Michael S., Wieder, Marcus, Xu, Yuzhi, Zhu, Tong, Zhang, John Z. H., Nagle, Arnav, Yu, Kuang, Wang, Xinyan, Cole, Daniel J., Rackers, Joshua A., Cho, Kyunghyun, Greener, Joe G., Eastman, Peter, Martiniani, Stefano, Tuckerman, Mark E.
A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantitative insights, is among the most ardent dreams of
Externí odkaz:
http://arxiv.org/abs/2409.01931
The point cloud is a flexible representation for a wide variety of data types, and is a particularly natural fit for the 3D conformations of molecules. Extant molecule embedding/representation schemes typically focus on internal degrees of freedom, i
Externí odkaz:
http://arxiv.org/abs/2405.13791
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of molecular crystal
Externí odkaz:
http://arxiv.org/abs/2404.00155
We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based learning and
Externí odkaz:
http://arxiv.org/abs/2303.10140
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density matrix. Build
Externí odkaz:
http://arxiv.org/abs/2302.10741
Publikováno v:
J. Phys. Chem. Lett. 2021, 12, 36, 8749-8756
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from biological proton channels to proton exchange membrane fuel cells. Here,
Externí odkaz:
http://arxiv.org/abs/2110.13915
Autor:
Long, Zhuoran, Atsango, Austin O., Napoli, Joseph A., Markland, Thomas E., Tuckerman, Mark E.
Publikováno v:
J. Phys. Chem. Lett. 11 (2020) 6156-6163
Imidazole is a promising anhydrous proton conductor with a high conductivity comparable to that of water at a similar temperature relative to its melting point. Previous theoretical studies of the mechanism of proton transport in imidazole have relie
Externí odkaz:
http://arxiv.org/abs/2110.13357