2024年11月5日 · In this work, we use QM/MM and TVCF methods combined with DFT-D calculations to study the RTP properties of SeAN molecule under different hydrostatic pressures. The change of molecular structures is measured by RMSD values, and the intermolecular interactions are visualized and quantitatively analyzed by IGMH and sobEDAw methods.

2020年10月1日 · A novel mechanochemical method for the simulation of molecules and molecular crystals under hydrostatic pressure, the eXtended Hydrostatic Compression Force Field (X-HCFF) approach, is introduced. In contrast to comparable methods, the desired pressure can be adjusted non-iteratively and molecules of general shape retain chemically reasonable ...

2021年8月18日 · Here, we report a comprehensive comparison of structural and dynamic properties of 30 commonly used 3-point, 4-point, 5-point, and polarizable water models simulated using consistent settings and analysis methods.

2017年2月7日 · Here we present a comprehensive thermodynamic model that provides in-depth analysis of the contribution of various molecular determinants to the volume changes upon protein unfolding.

2020年3月13日 · In particular, the extreme pressure polarizable continuum model (XP-PCM), the generalized force-modified potential energy surface (G-FMPES), and the hydrostatic compression force field (HCFF) approaches are reviewed from a theoretical and practical perspective.

The chemical evolution of gas and dust flowing in a molecular cloud from the outer layers to the centre according to a circulation model is studied by calculating the chemical rate equations and the

2025年1月7日 · Furthermore, by applying high hydrostatic pressure for the Bp-OEt crystal, the RTP emission efficiencies and lifetimes are enhanced and blue-shifted. All of these results demonstrate the crucial role of molecular structure and stacking modes as well as the hydrostatic pressure effect in regulating RTP properties.

2022年11月1日 · In this review, we discuss how hydrostatic pressure is generated at the cellular and tissue level and how the pressure can cause deformations. We highlight and review findings demonstrating the mechanical roles of pressures from fluid-filled lumens and viscous gel-like components of the extracellular matrix.

2020年12月22日 · Here, a new electronic structure method for modeling atoms and molecules under pressure, Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) approach, is introduced. In this method, a set of Gaussian potentials is distributed evenly on the van der Waals surface of the investigated chemical system, leading to a compression of ...

2021年6月1日 · In this paper, a new linear viscoelastic constitutive model is developed that regards Young's modulus and Poisson's ratio as functions of time, temperature, and hydrostatic pressure. Modified logistic functions are employed, which provide appealing mathematical and physical simplicity.