Zobrazeno 1 - 10
of 38
pro vyhledávání: '"David M. Wilkins"'
Autor:
Andrea Grisafi, Alberto Fabrizio, Benjamin Meyer, David M. Wilkins, Clemence Corminboeuf, Michele Ceriotti
Publikováno v:
ACS Central Science, Vol 5, Iss 1, Pp 57-64 (2018)
Externí odkaz:
https://doaj.org/article/d28a9cfb45a94c22a91596fd4570b331
Publikováno v:
The Journal of Physical Chemistry Letters. 14:3063-3068
Publikováno v:
Kurapothula, P K J, Shepherd, S & Wilkins, D M 2023, ' Competing nuclear quantum effects and hydrogen-bond jumps in hydrated kaolinite ', Journal of Physical Chemistry Letters, vol. 14, no. 6, pp. 1542–1547 . https://doi.org/10.1021/acs.jpclett.2c03896
Recent work has shown that the dynamics of hydrogen bonds in pure clays are affected by nuclear quantum fluctuations, with different effects for the hydrogen bonds holding different layers of the clay together and for those within the same layer. At
Publikováno v:
Shepherd, S, Tribello, G A & Wilkins, D M 2023, ' A fully quantum-mechanical treatment for kaolinite ', Journal of Chemical Physics, vol. 158, no. 20, 204704 . https://doi.org/10.1063/5.0152361
Neural network potentials for kaolinite minerals have been fitted to data extracted from density functional theory calculation that were performed using the revPBE + D3 and revPBE + vdW functionals. These potentials have then been used to calculate s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d474bda0daf4597f679440f121e65ce5
https://pure.qub.ac.uk/en/publications/9e42164e-3538-48dd-b15d-7b0e5394472c
https://pure.qub.ac.uk/en/publications/9e42164e-3538-48dd-b15d-7b0e5394472c
Publikováno v:
Shepherd, S, Lan, J, Wilkins, D M & Kapil, V 2021, ' Efficient Quantum Vibrational Spectroscopy of Water with HighOrder Path Integrals: From Bulk to Interfaces ', Journal of Physical Chemistry Letters, vol. 12, pp. 9108-9114 . https://doi.org/10.1021/acs.jpclett.1c02574
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine them with
Autor:
David M. Wilkins, Noam Bernstein, Gábor Csányi, Albert P. Bartók, Volker L. Deringer, Michele Ceriotti
Publikováno v:
Deringer, V L, Bartók, A P, Bernstein, N, Wilkins, D M, Ceriotti, M & Csányi, G 2021, ' Gaussian Process Regression for Materials and Molecules ', Chemical Reviews, vol. 121, no. 16, pp. 10073-10141 . https://doi.org/10.1021/acs.chemrev.1c00022
Chemical Reviews
Chemical Reviews
We provide an introduction to Gaussian process regression (GPR) machine-learning methods in computational materials science and chemistry. The focus of the present review is on the regression of atomistic properties: in particular, on the constructio
Autor:
Tereza Schönfeldová, Nathan Dupertuis, Yixing Chen, Narjes Ansari, Emiliano Poli, David M. Wilkins, Ali Hassanali, Sylvie Roke
Publikováno v:
The journal of physical chemistry letters. 13(32)
Water is the matrix of life and is generally considered a homogeneous, uniform, liquid. Recent experiments report that water is instead a two-state liquid. However, subsequently, these findings were contested. The structure of water and whether we sh
Publikováno v:
Kurapothula, P K J, Shepherd, S & Wilkins, D M 2022, ' Hydrogen-bonding and nuclear quantum effects in clays ', Journal of Chemical Physics . https://doi.org/10.1063/5.0083075
Hydrogen bonds are of paramount importance in the chemistry of clays, mediating the interaction between the clay surface and water, and for some materials between separate layers. It is well-established that the accuracy of a computational model for
We report the static and dynamical properties of liquid water at the level of second-order Møller-Plesset per- perturbation theory (MP2) with classical and quantum nuclear dynamics using a neural network potential. We examined the temperature-depend
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60b2de4bceeee90390fe178d15393f5f
https://doi.org/10.26434/chemrxiv-2021-n32q8
https://doi.org/10.26434/chemrxiv-2021-n32q8
Autor:
Ondrej Marsalek, Gareth A. Tribello, Venkat Kapil, Igor Poltavsky, David M. Wilkins, Alexandre Tkatchenko, Benjamin A. Helfrecht, Jelle Wieme, Veronique Van Speybroeck, Thomas D. Kühne, Robert H. Meißner, Wei Fang, Clémence Corminboeuf, David E. Manolopoulos, Thomas E. Markland, Michele Ceriotti, Alice Cuzzocrea, Steven Vandenbrande, Jan Kessler, Bingqing Cheng, Yair Litman, Mariana Rossi, Thomas Spura, Riccardo Petraglia, Sébastien P. Bienvenue, Jeremy O. Richardson, Przemysław Juda
Publikováno v:
Computer Physics Communications
Kapil, V, Rossi, M, Marsalek, O, Petraglia, R, Litman, Y, Spura, T, Cheng, B, Cuzzocrea, A, Meißner, R H, Wilkins, D M, Helfrecht, B A, Juda, P, Bienvenue, S P, Fang, W, Kessler, J, Poltavsky, I, Vandenbrande, S, Wieme, J, Corminboeuf, C, Kühne, T D, Manolopoulos, D E, Markland, T E, Richardson, J O, Tkatchenko, A, Tribello, G A, Van Speybroeck, V & Ceriotti, M 2018, ' i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations ', Computer Physics Communications . https://doi.org/10.1016/j.cpc.2018.09.020
ResearcherID
Computer Physics Communications, 236
COMPUTER PHYSICS COMMUNICATIONS
Kapil, V, Rossi, M, Marsalek, O, Petraglia, R, Litman, Y, Spura, T, Cheng, B, Cuzzocrea, A, Meißner, R H, Wilkins, D M, Helfrecht, B A, Juda, P, Bienvenue, S P, Fang, W, Kessler, J, Poltavsky, I, Vandenbrande, S, Wieme, J, Corminboeuf, C, Kühne, T D, Manolopoulos, D E, Markland, T E, Richardson, J O, Tkatchenko, A, Tribello, G A, Van Speybroeck, V & Ceriotti, M 2018, ' i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations ', Computer Physics Communications . https://doi.org/10.1016/j.cpc.2018.09.020
ResearcherID
Computer Physics Communications, 236
COMPUTER PHYSICS COMMUNICATIONS
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem e