Related papers: Computing and Bounding Equilibrium Concentrations …
The specificity of molecular recognition is important to molecular self-organization. A prominent example is the biological cell where, within a highly crowded molecular environment, a myriad of different molecular receptor pairs recognize…
In this review we provide an organized summary of the theoretical and computational results which are available for polymers subject to spatial or topological constraints. Because of the interdisciplinary character of the topic, we provide…
When applied to binary solutions, thermal gradients lead to the generation of concentration-gradients and thus to inhomogeneous systems. While being known for more than 150 years, the molecular origins for this phenomenon are still debated,…
Quantum thermodynamics with open systems is often based on the quantum optical weak-coupling master equation or on operational repeated interaction models, whereas early works on thermalisation and on decoherence theory were mostly…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
By means of Langevin dynamics simulations, we investigate the gel formation of randomly functionalized polymers in solution, with the ability to form both intra- and intermolecular reversible bonds. Under highly dilute conditions, these…
Reversibility, weak reversibility and deficiency, detailed and complex balancing are generally not "encoded" in the kinetic differential equations but they are realization properties that may imply local or even global asymptotic stability…
Mixture quality plays a crucial role in the physical properties of multi-component immiscible polymer mixtures including nanocomposites and polymer blends. Such complex mixtures are often characterized by hierarchical internal structures,…
We use a generalization of Hoeffding's inequality to show concentration results for the free energy of disordered pinning models, assuming only that the disorder has a finite exponential moment. We also prove some concentration inequalities…
We consider the numerical solution of coupled volume-surface reaction-diffusion systems having a detailed balance equilibrium. Based on the conservation of mass, an appropriate quadratic entropy functional is identified and an…
Data mixing methods play a crucial role in semi-supervised learning (SSL), but their application is unexplored in long-tailed semi-supervised learning (LTSSL). The primary reason is that the in-batch mixing manner fails to address class…
This work introduces a generic quantitative framework for studying dynamical processes that involve interactions of polymer sequences. Possible applications range from quantitative studies of the reaction kinetics of polymerization…
We derive thermodynamically consistent models for diblock copolymer solutions coupled with the electric and magnetic field, respectively. These models satisfy the second law of thermodynamics and therefore are therefore thermodynamically…
Chemical and biological networks can describe a wide variety of processes, from gene regulatory networks to biochemical oscillations. Modeled by chemical master equations, these processes are inherently stochastic, as fluctuations dominate…
An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus expected to provide important features for large-scale data analysis and machine learning…
We rigorously analyze the non-equilibrium thermodynamic behavior of various formulations of quantum Brownian motion (QBM) using the framework of stochastic thermodynamics. While the widely used Caldeira-Leggett master equation exhibits…
We combine the formalisms of diagonal entropy and Jarzynski Equality to study the thermodynamic properties of closed quantum systems. Applying this approach to a quantum harmonic oscillator, the diagonal entropy offers a notion of…
The optical nondestructive method for in situ detection of the bound states of ultracold polar molecules is developed. It promises a minimally destructive measurement scheme up to a physically exciting quantum non-demolition (QND) level.…
We introduce a class of thermal operations based on the collision model, where the system sequentially interacts with uncorrelated bath molecules via energy-preserving unitaries. To ensure finite complexity, each molecule is constrained to…
We analyze the problem of high-order polynomial approximation from a many-body physics perspective, and demonstrate the descriptive power of entanglement entropy in capturing model capacity and task complexity. Instantiated with a…