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Mechanochemical processes on surfaces such as the cellular cortex or epithelial sheets, play a key role in determining patterns and shape changes of biological systems. To understand the complex interplay of hydrodynamics and material flows…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…
The infrared range optical absorption mechanism of Carbon-Copper composite thin layer coated on the Diamond-Like Carbon (DLC) buffer layer has been investigated. By consideration of weak interactions between copper nanoparticles in their…
This chapter aims at emphasizing the crucial role of partial reactivity of a catalytic surface or a target molecule in diffusion-controlled reactions. We discuss various microscopic mechanisms that lead to imperfect reactions, the Robin…
Optimizing energy and charge transport is key in design and implementation of efficient two-dimensional (2D) conductive metal-organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role of…
We apply the bosonization technique to derive the phase diagram of a balanced unit density two-component dipolar Fermi gas in a one dimensional lattice geometry. The considered interaction processes are of the usual contact and dipolar…
This paper proposes probabilistic conformal prediction (PCP), a predictive inference algorithm that estimates a target variable by a discontinuous predictive set. Given inputs, PCP construct the predictive set based on random samples from…
Exploiting topological ideas has been a major theme in modern photonics, which provides unprecedented opportunities to design photonic devices with robustness against defects and flaws. While most previous works in topological photonics…
The technologies of heating, photovoltaics, water photocatalysis and artificial photosynthesis depend on the absorption of light and novel approaches such as coherent absorption from a standing wave promise total dissipation of energy.…
Matching dynamical systems, through different forms of conjugacies and equivalences, has long been a fundamental concept, and a powerful tool, in the study and classification of nonlinear dynamic behavior (e.g. through normal forms). In…
We construct an effective Hamiltonian of interacting bosons, based on scattered radiation off vibrational modes of designed molecular architectures. Making use of the infinite yet countable set of spatial modes representing the scattering…
We present a method for computing optical absorption spectra by means of a Bethe-Salpeter equation approach, which is based on a conserving linear response calculation for electron-hole coherences in the presence of an external…
Molecular conformer generation is a fundamental task in computational chemistry. Several machine learning approaches have been developed, but none have outperformed state-of-the-art cheminformatics methods. We propose torsional diffusion, a…
Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…
Rare event sampling algorithms are essential for understanding processes that occur infrequently on the molecular scale, yet they are important for the long-time dynamics of complex molecular systems. One of these algorithms, transition…
We propose a method using reduced size of Hilbert space to describe an electron dynamics in molecule and aggregate based on our previous theoretical scheme [ T. Yonehara and T. Nakajima, J. Chem. Phys. \textbf{147}, 074110 (2017) ]. The…
We study the scattering of photons from periodically modulated quantum-optical systems. For excitation-number conserving quantum optical systems, we connect the analytic structure of the frequency-domain N-photon scattering matrix of the…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
We show that a bounded temporal increment prior on the sample dynamics is sufficient to reconstruct a time-varying phase object from a near-field diffraction movie, under the thin-film approximation. The time evolution of the field is…
We present a new class of sequential adsorption models in which the adsorbing particles reach the surface following an inclined direction (shadow models). Capillary electrophoresis, adsorption in the presence of a shear or on an inclined…