Zobrazeno 1 - 10
of 4 500
pro vyhledávání: '"P. Devereux"'
Autor:
Devereux, Harvey L., Withington, Margaret-Ann, Cockrell, Cillian, Trachenko, Kostya, Elena, Alin Marin
We perform molecular dynamics simulations of molten Lithium Fluoride using the MACE-MP-0 (small) machine learnt interatomic potential and the classical Buckingham and Born-Huggins-Mayer potentials. We find that the MACE-MP-0, out-of-the-box, is able
Externí odkaz:
http://arxiv.org/abs/2410.23679
Autor:
Cockrell, C., Withington, M., Devereux, H. L., Elena, A. M., Todorov, I. T., Liu, Z. K., Shang, S. L., McCloy, J. S., Bingham, P. A., Trachenko, K.
We use extensive molecular dynamics simulations to calculate thermal conductivity and thermal diffusivity in two common molten salts, LiF and KCl. Our analysis includes the total thermal conductivity and intrinsic conductivity involving mass currents
Externí odkaz:
http://arxiv.org/abs/2409.03775
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given the importan
Externí odkaz:
http://arxiv.org/abs/2408.07638
A kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose positions adapts to the molecular geometry. Using Gaussian kernels and ato
Externí odkaz:
http://arxiv.org/abs/2406.00513
The BioNLP ACL'24 Shared Task on Streamlining Discharge Documentation aims to reduce the administrative burden on clinicians by automating the creation of critical sections of patient discharge letters. This paper presents our approach using the Llam
Externí odkaz:
http://arxiv.org/abs/2406.00041
Autor:
Withington, M., Devereux, H. L., Cockrell, C., Elena, A. M., Todorov, I. T., Liu, Z. K., Shang, S. L., McCloy, J. S., Bingham, P. A., Trachenko, K.
Publikováno v:
Phys. Rev. B 109, 094205,19 March 2024
Recently, it was realised that liquid viscosity has a lower bound which is nearly constant for all liquids and is governed by fundamental physical constants. This was supported by experimental data in noble and molecular liquids. Here, we perform lar
Externí odkaz:
http://arxiv.org/abs/2401.03212
Autor:
Devereux, Christian, Yang, Yoona, Martí, Carles, Zádor, Judit, Eldred, Michael S., Najm, Habib N.
Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However, such potentia
Externí odkaz:
http://arxiv.org/abs/2311.07910
The impact of targeted replacement of individual terms in empirical force fields is quantitatively assessed for pure water, dichloromethane (DCM), and solvated K$^+$ and Cl$^-$ ions. For the electrostatics, point charges (PCs) and machine learning (M
Externí odkaz:
http://arxiv.org/abs/2310.18655
Publikováno v:
Phys. Rev. Lett. 130, 168201 (16 Apr. 2023)
Inspired by the swarming or flocking of animal systems we study groups of agents moving in unbounded 2D space. Individual trajectories derive from a ``bottom-up'' principle: individuals reorient to maximise their future path entropy over environmenta
Externí odkaz:
http://arxiv.org/abs/2303.17906
Autor:
Wil Lieberman-Cribbin, PhD, Irene Martinez-Morata, MD, PhD, Arce Domingo-Relloso, PhD, Jason G. Umans, MD, PhD, Shelley A. Cole, PhD, Marcia O’Leary, RN, Maria Grau-Perez, PhD, Gernot Pichler, MD, PhD, MSc, Richard B. Devereux, MD, Anne E. Nigra, ScM, PhD, Allison Kupsco, PhD, Ana Navas-Acien, PhD
Publikováno v:
JACC: Advances, Vol 3, Iss 12, Pp 101408- (2024)
Background: Uranium is a potentially cardiotoxic, nonessential element commonly found in drinking water throughout the United States. Objectives: The purpose of this study was to evaluate if urinary uranium concentrations were associated with measure
Externí odkaz:
https://doaj.org/article/1af6bec815804e1a858a206b73ca7936
