In the title compound, C(16)H(16)N(2)O(3), the benzohydrazide group is not planar and the mol-ecule exists in a trans configuration with respect to the methyl-idene unit. The dihedral angle between the two substituted benzene rings is 26.9 (2)°. In the crystal structure, the mol-ecular packing is stabilized by intra-molecular O-H⋯N and inter-molecular N-H⋯O hydrogen bonds. The inter-molecular h...

Molecular dynamics simulation has been carried out to explore the configuration and quantity threshold of multiple graphene nanoribbons (GNRs) in single-walled carbon nanotube (SWCNT). The simulation results showed that several GNRs tangled together to form a perfect spiral structure to maximize the π-π stacking area when filling inside SWCNT. The formation of multiple helical configuration is ...

We consider the convergence behavior of replica-exchange molecular dynamics (REMD) [Sugita and Okamoto, Chem. Phys. Lett. 314, 141 (1999)] based on properties of the numerical integrators in the underlying isothermal molecular dynamics (MD) simulations. We show that a variety of deterministic algorithms favored by molecular dynamics practitioners for constant-temperature simulation of biomolecu...

This study presents the bioreduction of six β-ketoesters by whole cells of Kluyveromyces marxianus and molecular investigation of a series of 13 β-ketoesters by hologram quantitative structure-activity relationship (HQSAR) in order to relate with conversion and enantiomeric excess of β-stereogenic-hydroxyesters obtained by the same methodology. Four of these were obtained as (R)-configuration a...

A population protocol stably elects a leader if, for all n, starting from an initial configuration with n agents each in an identical state, with probability 1 it reaches a configuration y that is correct (exactly one agent is in a special leader state `) and stable (every configuration reachable from y also has a single agent in state `). We show that any population protocol that stably elects...

Typically two configurations are used for energy harvesting with different advantages: piezoelastic and piezomagnetoelastic. Best performance of the piezoelastic configuration is when the excitation frequency is close to the resonance frequency. If the input frequency slightly deviates from the natural frequency, the generated power is severely decreased. To tackle the problem, the piezomagneto...