Results 51 to 60 of about 4,324 (212)
Advanced Science, EarlyView.SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang +8 more
wiley +1 more source
Adsorption of Forever Chemical Pollutants: The Physical Chemistry of PFAS Near Surfaces
Advanced Science, EarlyView.Current adsorption‐based remediation techniques for removing per‐ and polyfluoroalkyl substances (PFAS) from water are limited by knowledge gaps on PFAS behavior near solid surfaces. This review provides a state of the art on theoretical and experimental aspects of PFAS adsorption.
Nada Ben Amor +3 more
wiley +1 more source
Reconstructing complex system dynamics from time series: a method comparison
New Journal of Physics, 2020 Modeling complex systems with large numbers of degrees of freedom has become a grand challenge over the past decades. In many situations, only a few variables are actually observed in terms of measured time series, while the majority of variables—which ...
Forough Hassanibesheli +2 more
doaj +1 more source
Journal of High Energy Physics, 2023 We study the generalized free energy of the dyonic AdS black hole in an ensemble with varying electric charge q E and fixed magnetic charge q M . When we adjust the temperature T and the electric potential Φ E of the ensemble, the Ricci scalar curvature ...
Conghua Liu, Ran Li, Kun Zhang, Jin Wang
doaj +1 more source
On the "generalized Generalized Langevin Equation"
, 2017 In molecular dynamics simulations and single molecule experiments, observables are usually measured along dynamic trajectories and then averaged over an ensemble ("bundle") of trajectories. Under stationary conditions, the time-evolution of such averages is described by the generalized Langevin equation.
Meyer, Hugues +2 more
openaire +2 more sources
Advanced Science, EarlyView.Multiferroic order parameters – polarization, magnetization, and ferroelastic strain – are positioned as dynamic design variables for batteries. Their mechanistic roles, practical tuning through fabrication and external fields, and ferroic‐resolved characterization routes are unified into a closed‐loop framework, revealing how coupled ferroic responses
Jiaqi Su +13 more
wiley +1 more source
Gibbsian dynamics and the generalized Langevin equation
, 2021 We study the statistically invariant structures of the nonlinear generalized Langevin equation (GLE) with a power-law memory kernel. For a broad class of memory kernels, including those in the subdiffusive regime, we construct solutions of the GLE using ...
Herzog, DP, Mattingly, JC, Nguyen, HD
core
, 2020 The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires computationally demanding path integral techniques.
Jinggang Lan +7 more
core +2 more sources
Stochastic resonance at diffusion over potential barrier [PDF]
Ядерна фізика та енергетика, 2013 The general problem of diffusive overcoming of a single-well potential barrier in the presence of a periodic time forcing is studied within the generalized Langevin approach.
V. M. Kolomietz, S. V. Radionov
doaj
Entropy, 2018 The numerical solutions to a non-linear Fractional Fokker–Planck (FFP) equation are studied estimating the generalized diffusion coefficients. The aim is to model anomalous diffusion using an FFP description with fractional velocity derivatives and
Johan Anderson, Sara Moradi, Tariq Rafiq
doaj +1 more source