Related papers: Automated Microsolvation for Minimum Energy Path C…
Biomolecular condensates are small droplets forming spontaneously in biological cells via phase separation. They play a role in many cellular processes, but it is unclear how cells control them. Cellular regulation often relies on…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…
Free energies govern the behavior of soft and liquid matter, and improving their predictions could have a large impact on the development of drugs, electrolytes or homogeneous catalysts. Unfortunately, it is challenging to devise an…
We present a systematic theory of chemically active emulsions in the hydrodynamic limit by constructing a thermodynamically consistent framework in which the equilibrium is broken by chemo-stating of fuel molecules. For ternary solutions…
Theoretical studies of protein folding on lattice models relie on the assumption that water close to amino-acids is always in thermal equilibrium all along the folding pathway. Within this framework, it has always been considered that…
We present a method to search low energy configurations of polar molecules in the complex potential energy surfaces associated with dense fluids. The search is done in the configurational space of the translational and rotational degrees of…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
Particle beams are important tools for probing atomic and molecular interactions. Here we demonstrate that particle beams also offer a unique opportunity to investigate interactions in macroscopic systems, such as granular media. Motivated…
Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…
We report a numerical simulation for the phase diagram of a simple two dimensional model, similar to one proposed by Noro and Frenkel [J. Chem. Phys. \textbf{114}, 2477 (2001)] for membrane proteins, but one that includes the role of the…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
The lack of a procedure to determine equilibrium thermodynamic properties of a small system interacting with a bath is frequently seen as a weakness of conventional statistical mechanics. A typical example for such a small system is a…
We provide a numerical study of the macroscopic model of [3] derived from an agent-based model for a system of particles interacting through a dynamical network of links. Assuming that the network remodelling process is very fast, the…
In order to study the viscoelastic properties of certain complex fluids which are described in terms of a multiconnected transient network we have developed a convenient model system composed of microemulsion droplets linked by telechelic…
New multipurpose skeletal and reduced chemical-kinetic mechanisms for ethanol combustion are developed, along the same philosophical lines followed in our previous work on methanol. The resulting skeletal mechanism contains 66 reactions,…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
We propose a biochemical model providing the kinetic and energetic descriptions of the processivity dynamics of kinesin and dinein molecular motors. Our approach is a modified version of a well known model describing kinesin dynamics and…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…
The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…
Despite many attempts, ordered equilibrium microphases have yet to be obtained in experimental colloidal suspensions. The recent computation of the equilibrium phase diagram of a microscopic, particle-based microphase former [Zhuang et al.,…