To assess the accuracy of density functional theory (DFT) methods in describing hydrogen bonding in condensed phases, we benchmarked their performance in describing phase transitions among different phases of ice. We performed DFT calculations of ice for phases Ih, II, III, VI and VII using BLYP, PW91, PBE, PBE-D, PBEsol, B3LYP, PBE0, and PBE0-D, and compared the calculated phase transition pre...

The molecular Gaussian surface has been frequently used in the field of molecular modeling and simulation. Typically, the Gaussian surface is defined using two controlling parameters; the decay rate and isovalue. Currently, there is a lack of studies in which a systematic approach in the determination of optimal parameterization according to the geometric features has been done. In this paper, ...

The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with carbon nanotubes (CNTs) remain scarce despite the importance of having reliable benchmark data to inform experiments and to validate computational models. He...

Van der Waals (vdW) interaction energies between different atom types, energies of hydrogen bonds (H-bonds), and atomic solvation parameters (ASPs) have been derived from the published thermodynamic stabilities of 106 mutants with available crystal structures by use of an originally designed model for the calculation of free-energy differences. The set of mutants included substitutions of uncha...

Abstract Two-dimensional (2D) van der Waals (vdW) magnetic materials have attracted a lot of attention owing to the stabilization long range order down atomic dimensions, and prospect novel spintronic devices with unique functionalities. The clarification magnetoresistive properties its correlation underlying configurations is essential for 2D vdW-based devices. Here, effect Co-doping on magnet...

Alexandre Tkatchenko, Lorenz Romaner, Oliver T. Hofmann, Egbert Zojer, Claudia Ambrosch-Draxl, and Matthias Scheffler actions play a noticeable role even for chemisorption when strong chemical bonds are formed between docking groups of a molecule and the substrate (e.g., for self-assembled monolayers [SAMs] bonded to gold by thiolates).10 Here they can decisively influence the molecular tilting...

OBJECTIVES The aim of this in-vitro study was to compare the accuracy of two new electronic apex-locator controlled handpieces (EALHs) using the first rotary Mtwo file while rotating in the canal. MATERIALS AND METHODS A total of 36 extracted mandibular molar teeth were selected. The lengths of the mesio-buccal canals to the major foramina were measured directly using a size 10 K-file introdu...

Thas paper addresses the problem of equalizing a (narrowband) multipath channel using data f r o m a n array of sensors. By exploiting the structure inherent i n the data, i t i s shown that the number o f multipath rays that can he uniquely identified is o n the order of the numher of data samples collected, rather than the number of sensor.s as in most direction finding npplicalions. Two equa...