相关论文: Estimating Kinetic Rate Constants and Plug Concent…
In a previous work, the meaning of the Planck constant $h = \left( e^2 / 2 \alpha \right) \sqrt{\mu_0 / \epsilon_0}$, accomplished by solving Maxwell's electrodynamics laws with specific electric $1 / \tau_C = 1 / R_q C_q$ and magnetic $1/…
Despite significant fluctuation under thermal noise, biological machines in cells perform their tasks with exquisite precision. Using molecular simulation of a coarse-grained model and theoretical arguments we envisaged how kinesin, a…
We report a direct scheme calculation of kinetic energy functional derivative using Machine Learning. Support Vector Regression and Kernel Ridge Regression techniques were independently employed to estimate the kinetic energy functional and…
Quality control (QC) of medical images is essential to ensure that downstream analyses such as segmentation can be performed successfully. Currently, QC is predominantly performed visually at significant time and operator cost. We aim to…
Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employing the calculated vibronic coupling constants in the excited…
The main goal of the work is to find stationary solutions of the equations of chemical kinematics for mixtures of complex composition. According to the given research goal the system of nonlinear equations for determining the equilibria of…
Two-photon imaging of calcium indicators allows simultaneous recording of responses of hundreds of neurons over hours and even days, but provides a relatively indirect measure of their spiking activity. Existing deconvolution algorithms…
Quantification of information content and its temporal variation in intracellular calcium spike trains in neurons helps one understand functions such as memory, learning, and cognition. Such quantification could also reveal pathological…
The static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D. The method to constrain the electric displacement is the finite temperature…
Intracellular recordings of neuronal membrane potential are a central tool in neurophysiology. In many situations, especially in vivo, the traditional limitation of such recordings is the high electrode resistance, which may cause…
In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…
Effective coupling constant in quantum electrodynamics is investigated. A pole appears in the effective coupling constant for the space-like momentum if it is calculated by perturbation. The pole can be eliminated by the analytic…
Lattice quantum chromodynamics (LQCD) has the promise of constraining low-energy constants (LECs) of nuclear effective field theories (EFTs) from first-principles calculations that incorporate the dynamics of quarks and gluons. Given the…
This work presents precise calculations of important electromagnetic transition amplitudes along with detail of their many-body correlations using relativistic coupled cluster method. Studies of hyperfine interaction constants, useful for…
Treatment non-compliance, where individuals deviate from their assigned experimental conditions, frequently complicates the estimation of causal effects. To address this, we introduce a novel learning framework based on a mixture of experts…
We optimized the performance of quantum confined Stark effect QCSE based voltage nanosensors. A high throughput approach for single particle QCSE characterization was developed and utilized to screen a library of such nanosensors. Type II…
We analyze the density and size dependence of the relaxation time for kinetically constrained spin models (KCSM) intensively studied in the physical literature as simple models sharing some of the features of a glass transition. KCSM are…
A self-consistent mode-coupling theory is presented for the viscosity of solutions of charged rod-like polymers. The static structure factor used in the theory is obtained from polymer integral equation theory; the Debye-H\"{u}ckel…
Kinetic Monte Carlo (KMC) simulations are a powerful tool to study the dynamics of charge carriers in organic photovoltaics. However, the key characteristic of any photovoltaic device, its current-voltage ($J$-$V$) curve under solar…
We investigate the potential of numerical algorithms to decipher the kinetic parameters involved in multi-step chemical reactions. To this end we study a dimerization kinetics of protein as a model system. We follow the dimerization…