相关论文: Developing a Molecular Theory of Electromechanical…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
The dynamics of biomolecules are crucial for our understanding of their functioning in living systems. However, current 3D imaging techniques, such as cryogenic electron microscopy (cryo-EM), require freezing the sample, which limits the…
We develop a new quantitative molecular theory of liquid-phase dipolar polymer gels. We model monomer units of the polymer network as a couple of charged sites separated by a fluctuating distance. For the first time, within the random phase…
We put forward the idea of establishing a novel interdisciplinary field of research at the interface between quantum mechanics and proteomics. The new field, called quantum proteomics, is defined as the large-scale study of the electronic…
Time-resolved investigations of ultrafast electronic and molecular dynamics were not possible until recently. The typical time scale of these processes is in the picosecond to attosecond realm. The tremendous technological progress in…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We present a self-consistent kinetic theory for the electronic response of a plasma-facing dielectric solid. Based on the Poisson equation and two sets of spatially separated Boltzmann equations, one for electrons and ions in the plasma and…
We construct a tensor model for nematic phases of bent-core molecules from molecular theory. The form of free energy is determined by molecular symmetry, which includes the couplings and derivatives of a vector and two second-order tensors,…
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…
The behavior of a strongly charged polymer adsorbed on an oppositely charged surface of low-dielectric constant is formulated by the functional integral method. By separating the translational, conformational, and fluctuational degrees of…
We consider molecular communication networks consisting of transmitters and receivers distributed in a fluidic medium. In such networks, a transmitter sends one or more signalling molecules, which are diffused over the medium, to the…
Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…
A simple and efficient analytical model is proposed for analyzing plasmonic phenomena arising in nanoscale defects on metal surfaces, specifically low aspect ratio dome-shaped protrusions and depressions. The model enables the calculation,…
High-entropy pyrochlore oxides possess ultra-low thermal conductivity and excellent high-temperature phase stability, making them promising candidate for next-generation thermal barrier coating (TBC) materials. However, reliable predictive…
We present a unifying framework that allows us to study the mixed crystalline-electromagnetic responses of topological semimetals in spatial dimensions up to $D = 3$ through dimensional augmentation and reduction procedures. We show how…
Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative…
We present a theory of the dielectric response of a solution containing large solutes, of a nanometer size, in a molecular solvent. It combines the molecular dipole moment of the solute with the polarization of a large subensemble of…
The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…
The electrostatic potential in the neighborhood of a biomolecule can be computed thanks to the non-linear divergence-form elliptic Poisson-Boltzmann PDE. Dedicated Monte-Carlo methods have been developed to solve its linearized version (see…