Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL) as well as their parent hybrid and GGA counterparts, in combination with the most modern version of the nonlocal (NL) van der Waals correction to describe very large weakly interacting molecular systems dominated by noncovalent interactions. Prior to the assessment, an accurate and homogeneous set of reference interaction energies was computed for the supramolecular complexes constituting the L7 and S12L data sets by using the novel, precise, and efficient DLPNO-CCSD(T) method at the complete basis set limit (CBS). The correction of the basis set superposition error and the inclusion of the deformation energies (for the S12L set) have been crucial for obtaining precise DLPNO-CCSD(T)/CBS interaction energies. Among the density functionals evaluated, the double-hybrid revPBE0-DH-NL and B2PLYP-NL with the three-body dispersion correction provide remarkably accurate association energies very close to the chemical accuracy. Overall, the NL van der Waals approach combined with proper density functionals can be seen as an accurate and affordable computational tool for the modeling of large weakly bonded supramolecular systems.

Effects of whole body vibration on strength and jumping performance in volleyball and beach volleyball players

The primary aim of this study was to examine the effects of 6-week strength training with whole body vibration (WBV) on leg strength and jumping performance in volleyball and beach volleyball players. Twenty-three sub-elite male volleyball (VB; n=12) and beach volleyball players (BVB; n=11) aged 21.2±3.0 years were divided into two groups and subjected to 6 weeks of strength training (three one-hour sessions per week): (I) 12 players (6 VB and 6 BVB players) underwent training with WBV (30-40 Hz, 1.7-2.5 mm, 3.0-5.7 g), and (II) 11 players (6 VB and 5 BVB players) underwent traditional strength training. Squat jump (SJ) and countermovement squat jump (CMJ) measurements by the Ergo Tester contact platform and maximum leg press test (1RM) were conducted. Three-factor (2 time x 2 WBV use x 2 discipline) analysis of variance for SJ, CMJ and 1RM revealed a significant time main effect (p<0.001), a WBV use effect (p<0.001) and a discipline effect (p<0.001). Significantly greater improvements in the SJ (p<0.001) and CMJ (p<0.001) and in 1RM (p<0.001) were found in the WBV training groups than in traditional training groups. Significant 3-way interaction effects (training, WBV use, discipline kind) were also found for SJ, CMJ and 1RM (p=0.001, p<0.001, p=0.001, respectively). It can be concluded that implementation of 6-week WBV training in routine practice in volleyball and beach volleyball players increases leg strength more and leads to greater improvement in jump performance than traditional strength training, but greater improvements can be expected in beach volleyball players than in volleyball players.