The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction potential equilibrium structures in the interactions between Cl2 and HX: X∙∙∙Cl type geometry and hy...

Thin film growth of molecules on substrates are governed by the convolution inter-molecular forces and template-adsorbate interactions. Often initial dimer formation plays a crucial role in outcome molecular structure surface. Here, behavior naphtho-merocyanine an Au(111) substrate was investigated using computational chemistry methods Scanning Tunneling Microscopy. The experiments show strong ...

this paper investigates the lateral vibration of single-layered graphene sheets based on a new theory called doublet mechanics with a length scale parameter. after a brief reviewing of doublet mechanics fundamentals, a sixth order partial differential equation that governs the lateral vibration of single-layered graphene sheets is derived. using doublet mechanics, the relation between natural f...

Background: The consideration of neurons as coupled mechanical-electrophysiological systems is supported by a growing body experimental evidence, including observations that cell membranes mechanically deform during the propagation an action potential. However, short-term (seconds to minutes) influence membrane voltage on mechanical properties neuron at single-cell level remains unknown. Materi...

To take into account polarization effects, the linear interaction energy model with continuum electrostatic solvation (LIECE) is supplemented by the linear-scaling semiempirical quantum mechanical calculation of the intermolecular electrostatic energy (QMLIECE). QMLIECE and LIECE are compared on three enzymes belonging to different classes: the West Nile virus NS3 serine protease (WNV PR), the ...

A multidisciplinary approach, based on molecular dynamics/mechanics, ab initio calculations, dynamic docking studies, and chemical reactions, has been employed to gain insight into the mechanism of the antimalarial action of plakortin and dihydroplakortin, simple 1,2-dioxanes isolated from the sponge Plakortis simplex. Our results show that these molecules, after interaction of the endoperoxide...

system of numerical particles that move according to the laws of mechanics and collide according to stochastic rules based on the intermolecular potential. This method has been successfully applied in aerospace engineering. A challenge is to extend the method to applications, e.g., low Mach number flows, where the signal-to-noise ratio is small. Some recent results related to weighted particles...

A method for calculating the nuclear magnetic shielding constant of atoms in solution is proposed based on the ab initio electronic structure theory combined with the extended reference interaction site model in statistical mechanics for molecular liquids. The method is applied to a water molecule solvated in water, acetone, chloroform, and carbon tetrachloride. The results for solvation effect...

Liquid water consistently expands our appreciation of the rich statistical mechanics that can emerge from simple molecular constituents. Here I review several interrelated areas of recent work on aqueous systems that aim to explore and explain this richness by revealing molecular arrangements, their thermodynamic origins, and the timescales on which they change. Vibrational spectroscopy of OH s...