Zobrazeno 1 - 10
of 808
pro vyhledávání: '"Verstraelen P"'
ReaxFF is a computationally efficient model for reactive molecular dynamics simulations, which has been applied to a wide variety of chemical systems. When ReaxFF parameters are not yet available for a chemistry of interest, they must be (re)optimize
Externí odkaz:
http://arxiv.org/abs/2404.14338
Autor:
Vekeman, Jelle, Vandenabeele, Dries, Doppelhammer, Nikolaus, Vandeurzen, Elisabeth, Breynaert, Eric, Kirschhock, Christine E. A., Verstraelen, Toon
Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated silicate ionic liquids (HSILs) have been proposed as
Externí odkaz:
http://arxiv.org/abs/2404.14170
A proposal is made for what may well be the most elementary Riemannian spaces which are homogeneous but not isotropic. In other words: a proposal is made for what may well be the nicest symmetric spaces beyond the real space forms, that is, beyond th
Externí odkaz:
http://arxiv.org/abs/2401.00472
A setup that simulates ground states of spin graphs would allow one to solve computationally hard optimisation problems efficiently. Current optical setups to this goal have difficulties decoupling the amplitude and phase degrees of freedom of each e
Externí odkaz:
http://arxiv.org/abs/2306.05743
The non-Hermitian skin effect (NHSE) has been intensely investigated over the past few years and has unveiled new topological phases, which have no counterparts in Hermitian systems. Here we consider the hybridization between the NHSE in an exciton-p
Externí odkaz:
http://arxiv.org/abs/2306.00957
We apply a global sensitivity method, the Hilbert-Schmidt independence criterion (HSIC), to the reparameterization of a Zn/S/H ReaxFF force field to identify the most appropriate parameters for reparameterization. Parameter selection remains a challe
Externí odkaz:
http://arxiv.org/abs/2304.05046
Autor:
Sandra Verstraelen, Dirk Roymans, An Jacobs, Karen Hollanders, Sylvie Remy, Dirk Jochmans, Jelle Klein, Tini Grauwet
Publikováno v:
Virology Journal, Vol 21, Iss 1, Pp 1-11 (2024)
Abstract In 2018, SGS Belgium NV developed RSV-NICA (Respiratory Syncytial Virus-Nasobronchial Infective Challenge Agent), an RSV type A challenge agent for use in RSV Controlled Human Infection Model (CHIM) studies. It is widely recognized that the
Externí odkaz:
https://doaj.org/article/f5fce4b3bfae40df8e50f7f0610fc0ce
Quantum and classical correlations in open quantum-spin lattices via truncated-cumulant trajectories
The study of quantum many-body physics in Liouvillian open quantum systems becomes increasingly important with the recent progress in experimental control on dissipative systems and their technological exploitation . A central question in open quantu
Externí odkaz:
http://arxiv.org/abs/2209.13377
Autor:
Cheng, YingXing, Verstraelen, Toon
A frequency-dependent extension of the polarizable force field ``Atom-Condensed Kohn-Sham density functional theory approximated to the second-order'' (ACKS2) [J. Chem. Phys. 141, 194114 (2014)] is proposed, referred to as ACKS2$\omega$. The method e
Externí odkaz:
http://arxiv.org/abs/2207.11535
Autor:
Peter Verstraelen, Samuel Van Remoortel, Nouchin De Loose, Rosanne Verboven, Gerardo Garcia-Diaz Barriga, Anne Christmann, Manuela Gries, Shingo Bessho, Jing Li, Carmen Guerra, Çagla Tükel, Sales Ibiza Martinez, Karl-Herbert Schäfer, Jean-Pierre Timmermans, Winnok H. De Vos
Publikováno v:
Cellular and Molecular Gastroenterology and Hepatology, Vol 18, Iss 1, Pp 89-104 (2024)
Background & Aims: Mounting evidence suggests the gastrointestinal microbiome is a determinant of peripheral immunity and central neurodegeneration, but the local disease mechanisms remain unknown. Given its potential relevance for early diagnosis an
Externí odkaz:
https://doaj.org/article/9e6f75de89f84982823a97136cab22fe