We have re-examined the B-N distance potential of CH3CN-BF3 using MP2, DFT, and high-accuracy multicoefficient methods (MCG3 and MC-QCISD). In addition, we have solved a 1-D Schrödinger equation for nuclear motion along the B-N stretching coordinate, thereby obtaining vibrational energy levels, wave functions, and vibrationally averaged B-N distances. For the gas-phase, MCG3//MP2/aug-cc-pVTZ po...

We investigate the force acting between two parallel plates held at different temperatures. The force reproduces, as limiting cases, the well-known Casimir-Lifshitz surface-surface force at thermal equilibrium and the surface-atom force out of thermal equilibrium recently derived by M. Antezza et al., Phys. Rev. Lett. 95, 113202 (2005)10.1103/PhysRevLett.95.113202. The asymptotic behavior of th...

where r is the distance between covalently bonded atoms , a is the corresponding equilibrium distance, and ka is the spring constant. The equilibrium distance between atoms can be obtained from X-ray diffraction experiments or using ab initio quantum calculations. The spring constant can be determined using the results of infrared adsorption and Raman spectroscopy. The frequency of bond length ...

Protein-protein recognition and binding are governed by diffusion, noncovalent forces and conformational flexibility, entangled in a way that only molecular dynamics simulations can dissect at high resolution. Here we exploited ubiquitin's noncovalent dimerization equilibrium to assess the potential of atomistic simulations to reproduce reversible protein-protein binding, by running submicrosec...

This article analyzes the analogue ofHotellingls duopoly model when products are dejned by two characteristics. Using the assumptions of the original model of Hotelling, we show that demand and projt functions are continuous for a wide class of utility functions. When the utilityfunction is linear in the Euclidean distance in the space of characteristics, a noncooperative equilibrium in prices ...

Colloidal gels are out-of-equilibrium structures, made up of a rarefied network of colloidal particles. Comparing experiments to numerical simulations, with hydrodynamic interactions switched off, we demonstrate the crucial role of the solvent for gelation. Hydrodynamic interactions suppress the formation of larger local equilibrium structures of closed geometry, and instead lead to the formati...

In a nanoscale system out of thermodynamic equilibrium, it is important to account for thermal fluctuations. Typically, the thermal noise contributes fluctuations, e.g., of distances that are substantial in comparison to the size of the system and typical distances measured. If the thermal fluctuations are ignored, misinterpretation of measured quantities such as interaction forces, potentials,...