相关论文: An Empirical Approach to the Bond Additivity Model…
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous development of surface-specific spectroscopies, such as vibrational…
Much work over the last 25 years has demonstrated that the interface-specific, alloptical technique, vibrational sum frequency generation (v-SFG) spectroscopy, is often uniquely capable of characterizing the structure and dynamics of…
Understanding the molecular-level structure and dynamics of ice surfaces is crucial for deciphering several chemical, physical, and atmospheric processes. Vibrational sum-frequency generation (SFG) spectroscopy is the most prominent tool…
Vibrational sum frequency generation (SFG) is a nonlinear spectroscopic technique widely used to study the molecular structure and dynamics of surface systems. However, the spatial resolution achieved by far-field observations is…
Vibrational sum frequency generation (SFG) spectroscopy is a powerful technique for investigating molecular structures, orientations, and dynamics at surfaces. However, its spatial resolution is fundamentally restricted to the micrometer…
In the present work, we provide an electronic structure based method for the "on-the-fly" determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface.…
Calculation of Raman scattering from molecular dynamics (MD) simulations requires accurate modeling of the evolution of the electronic polarizability of the system along its MD trajectory. For large systems, this necessitates the use of…
The authors propose a new modeling approach based on the impedance field method (IFM) to analyze the general geometric variations in device simulations. Compared with the direct modeling of multiple variational devices, the proposed…
Variational regression methods are an increasingly popular tool for their efficient estimation of complex. Given the mixed model representation of penalized effects, additive regression models with smoothed effects and scalar-on-function…
Interface-specific hydrogen- (H-)bonding network of water next to a substrate (including air) directly controls the energy transfer and chemical reaction pathway at many charged aqueous interfaces. Yet, experimental characterization of such…
Vibrational spectroscopy, comprised of infrared absorption and Raman scattering spectroscopy, is widely used for label-free optical sensing and imaging in various scientific and industrial fields. The group theory states that the two…
Sum-frequency generation (SFG) spectroscopy provides a versatile method for the investigation of non-centrosymmetric media and interfaces. Here, using tunable picosecond infrared (IR) pulses from a free-electron laser, the nonlinear optical…
A simple molecular thermodynamic approach is applied to the study of the adsorption of gases of chain molecules on solid surfaces. We use a model based on the Statistical Associating Fluid Theory for Variable Range (SAFT-VR) potentials [A.…
In developing data-driven modeling methodologies, there is an ongoing need to reconcile the strong predictive performance of opaque black-box models with the transparency required for critical applications. This work introduces an…
The Gaussian graphical model (GGM) incorporates an undirected graph to represent the conditional dependence between variables, with the precision matrix encoding partial correlation between pair of variables given the others. To achieve…
Multimodal recommendation aims to integrate collaborative signals with heterogeneous content such as visual and textual information, but remains challenged by modality-specific noise, semantic inconsistency, and unstable propagation over…
In this paper, a novel decomposition method for non-stationary and nonlinear signals is proposed. This method is inspired by the adaptive wavelet filter bank of the empirical wavelet transform (EWT) and Fourier intrinsic band functions…
Current generative models for drug discovery primarily use molecular docking to evaluate the quality of generated compounds. However, such models are often not useful in practice because even compounds with high docking scores do not…
Sum-frequency generation (SFG) is a powerful second-order nonlinear spectroscopic technique that provides detailed insights into molecular structures and absolute orientations at surfaces and interfaces. However, conventional SFG based on…
Infrared and visible image fusion (IVIF) is essential for integrating thermal saliency with textural details to support downstream perception. However, most existing approaches suffer from "semantic blindness," leading to the erroneous…