Using the core-mass approach, we have generated a vibrational-mass surface for the triatomic H3+. The coordinate-dependent masses account for the off-resonance nonadiabatic coupling and permit a very accurate determination of the rovibrational states using a single potential energy surface. The new, high-precision measurements of 12 rovibrational transitions in the ν2 bending fundamental of H3+...

Unidirectional fiber-reinforced composites are often observed to fail in a longitudinal splitting mode in the fiber direction under far-field compressive loading with weak lateral confinement. An energy-based model is developed based on the principle of minimum potential energy and the evaluation of effective properties to obtain an analytical approximation to the critical stress for longitudin...

Transient, broadband infra-red absorption spectroscopy with picosecond time resolution has been used to study the dynamics of reactions of CN radicals with tetrahydrofuran (THF) and d8-THF in liquid solutions ranging from neat THF to 0.5 M THF in chlorinated solvents (CDCl3 and CD2Cl2). HCN and DCN products were monitored via their v1 (CRN stretching) and v3 (C H(D) stretching) vibrational abso...

We propose a DBI vertex brane + Nc fundamental strings configuration for a probe baryon in the finite-temperature thermal gauge field via AdS/CFT correspondence. In particular, we investigate properties of this configuration in QCD4 and warped AdS6×S. We find that, in D4-D8 system, a holographic probe baryon can be described as Nc fundamental strings connecting through a vertex D4 brane wrapped...

Recently in this laboratory the conductometric measurement of aqueous solutions Li, Na and K salt L-leucine were studied at different temperature molar concentration to investigate solute-solvent, ion-solvent interactions (solute means drug) also effect dilution was investigated. During work thermodynamic parameters (change free energy, change entropy enthalpy) investigated concentrations range...

To obtain detailed information about the effect of the solvent temperatures on protein dynamics, multiple long molecular dynamics (MD) simulations of serine protease proteinase K with the solute and solvent coupled to different temperatures (either 300 or 180 K) have been performed. Comparative analyses demonstrate that the internal flexibility and mobility of proteinase K are strongly dependen...

An effective fragment model is developed to treat solvent effects on chemical properties andreactions. The solvent, which might consist of discrete water molecules, protein, or othermaterial, is treated explicitly using a model potential that incorporates electrostatics,polarization, and exchange repulsion effects. The solute, which one can most generally envision as including some number of so...

We study analytically a black-hole-ring system which is composed of a stationary axisymmetric ring of particles in orbit around a perturbed Kerr black hole of mass M . In particular, we calculate the shift in the orbital frequency of the innermost stable circular orbit (ISCO) due to the finite mass m of the orbiting ring. It is shown that for thin rings of half-thickness r M , the dominant fini...

     In this study, the effect of the secondary structure of the protein on the acid strength of three structures of random (R), alpha helix (α) and beta sheet (b) were investigated theoretically. These structures are related to the cationic amino acids of histidine and lysine in the polypeptide chain of eight-glycine residue. Computational methods at the HF, B3LYP, X3LYP and M05-2X levels in t...