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High performance computing (HPC) architectures have undergone rapid development in recent years. As a result, established software suites face an ever increasing challenge to remain performant on and portable across modern systems. Many of…
The development of new electrolyte solutions with improved characteristics is a key challenge for creating high-performance batteries, fuel cells, supercapacitors, and other electrochemical devices. The study of the potential energy…
Modern microscopy techniques are aimed at imaging an individual molecule at atomic resolution. Here we show that low-energy electrons with kinetic energies of 50-250 eV offer a possibility of overcome the problem of radiation damage, and…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
We study systems with local vibrating potentials, one-dimensional single and double wells and the tight-binding 1D model with single vibrating site. In general, these systems transmit, or reflect particles inelastically, with absorption or…
The long-standing, dominant approach to robotic obstacle negotiation relies on mapping environmental geometry to avoid obstacles. However, this approach does not allow for traversal of cluttered obstacles, hindering applications such as…
Understanding how biological homochirality emerged remains a challenge for the researchers interested in the origin of life. During the last decades, stable non-racemic steady states of nonequilibrium chemical systems have been discussed as…
Energy beamforming (EB) is a key technique for achieving efficient radio-frequency (RF) transmission enabled wireless energy transfer (WET). By optimally designing the waveforms from multiple energy transmitters (ETs) over the wireless…
Effect of a complicated many-body environment is analyzed on the electron random scattering by a 2D mesoscopic open ballistic structure. A new mechanism of decoherence is proposed. The temperature of the environment is supposed to be zero…
Bypass rewiring improves connectivity and robustness of networks against removal of nodes including failures and attacks. A concept of bypass rewiring on directed networks is proposed, and random bypass rewiring on infinite directed random…
Free energy perturbation (FEP) was proposed by Zwanzig more than six decades ago as a method to estimate free energy differences, and has since inspired a huge body of related methods that use it as an integral building block. Being an…
Energy landscapes provide a valuable means for studying the folding dynamics of short RNA molecules in detail by modeling all possible structures and their transitions. Higher abstraction levels based on a macro-state decomposition of the…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
The minimum energy path (MEP) is the most probable transition path that connects two equilibrium states of a potential energy landscape. It has been widely used to study transition mechanisms as well as transition rates in the fields of…
In this article the configurational space of two simple protein models consisting of polymers composed of a periodic sequence of four different kinds of monomers is studied as a function of temperature. In the protein models, hydrogen bond…
This paper points out some key drawbacks of today's modeling and control underlying hierarchical electric power system operations and planning as the hidden roadblocks on the way to decarbonization. We suggest that these can be overcome by…
Effective Field Theory (EFT) provides a powerful framework that exploits a separation of scales in physical systems to perform systematically improvable, model-independent calculations. Particularly interesting are few-body systems with…
Using a kinetic simulation of magnetic reconnection it was recently shown that magnetic-field-aligned electric fields (E||) can be present over large spatial scales in reconnection exhausts. The largest values of E|| are observed within…
Broadband electromagnetic transparency phenomenon is realized with a well-designed graded-permittivity sphere, which has an extremely low scattering cross section over a wide frequency range, based on the generalized Mie scattering theory…
Microscopic biological systems operate far from equilibrium, are subject to strong fluctuations, and are composed of many coupled components with interactions varying in nature and strength. Researchers are actively investigating the…