Recently the initial attempt has been made to use segment-based direct models on their own for phone classification and recognition without the aid of an HMM lattice. This paper follows this line of research to further investigate these one-pass segmental direct models on phone recognition using posteriors as input. We make the first direct comparison between a frame-based system and a segmenta...

We propose a hybrid approach which employs the dynamical mean field theory (DMFT) self-energy for correlated, typically rather localized orbitals and conventional density functional (DFT) exchange-correlation potential less orbitals. implement this (plus charge density) self-consistent $\mathrm{DFT}+\mathrm{DMFT}$ scheme in basis of maximally Wannier using wien2k, wien2wannier, DMFT impurity so...

The phosphodiester linkage central to biological systems has been modeled by methyl phosphodiester (MPDE) in various theoretical and experimental studies. Under physiological conditions, hydrolysis of the phosphodiester is negligible, however this process can be catalyzed in the presence of metal ions. To understand the role of alkali metals in MPDE hydrolysis and, in particular, how it influen...

We have used the dissipative particle dynamics (DPD) method in the grand canonical ensemble to study the compression of grafted polymer brushes in good solvent conditions. The force-distance profiles calculated from DPD simulations in the grand canonical ensemble are in very good agreement with the self-consistent field (SCF) theoretical models and with experimental results for two polystyrene ...

We present an atomistic simulation of the cobalt hexammine(ii/iii) self-exchange reaction using path integral (PI) methods. We construct a simple force field for the system in its reactant state that includes parameters for both atom-atom interactions, and interactions with an explicit transferring electron represented in the PI framework. We then calculate the outer sphere free energy barrier ...

Computer simulations of reaction processes in solution in general rely on the definition of a reaction coordinate and the determination of the thermodynamic changes of the system along the reaction coordinate. The reaction coordinate often is constituted of characteristic geometrical properties of the reactive solute species, while the contributions of solvent molecules are implicitly included ...

Statistical-mechanical, molecular theory of solvation (a.k.a. 3D-RISM-KH) predicts from the first principles the solvation structure and thermodynamics of nanosystems and properly accounts for chemical functionalities by representing both electrostatic and non-polar features of solvation structure such as hydrogen bonding and solvophobicity, salt bridges, structural solvent, associative and ele...