Intelligent Identification and Prediction of Roof Deterioration Areas Based on Measurements While Drilling.

During roadway excavation, the presence of roof deterioration zones, such as layered spaces and weak interlayers, significantly affects the stability of the surrounding rock. To achieve timely and effective support for roadways, it is essential to utilize drilling measurement signals obtained during the construction of anchorage holes for the identification and prediction of these deterioration zones. This study systematically investigates the response characteristics of thrust, torque, and Y-direction vibration signals to different combinations of rock layers through theoretical analysis, laboratory experiments, ABAQUS dynamic numerical simulations, and field measurements.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods.

vConTACT: an iVirus tool to classify double-stranded DNA viruses that infect and .

Taxonomic classification of archaeal and bacterial viruses is challenging, yet also fundamental for developing a predictive understanding of microbial ecosystems. Recent identification of hundreds of thousands of new viral genomes and genome fragments, whose hosts remain unknown, requires a paradigm shift away from traditional classification approaches and towards the use of genomes for taxonomy. Here we revisited the use of genomes and their protein content as a means for developing a viral taxonomy for bacterial and archaeal viruses.

The Hydrated Electron at the Surface of Neat Liquid Water Appears To Be Indistinguishable from the Bulk Species.

Experiments have suggested that the aqueous electron, e(-)(aq), may play a significant role in the radiation chemistry of DNA. A recent measurement of the energy (below vacuum level) of the putative "interfacial" hydrated electron at the water/vacuum interface, performed using liquid microjet photoelectron spectroscopy, has been interpreted to suggest that aqueous electrons at the water/biomolecule interface may possess the appropriate energetics to induce DNA strand breaks, whereas e(-)(aq) in bulk water lies too far below the vacuum level to induce such reactions. Other such experiments, however, find no evidence of a long-lived feature at low binding energy.

Reparameterization of an Accurate, Few-Parameter Implicit Solvation Model for Quantum Chemistry: Composite Method for Implicit Representation of Solvent, CMIRS v. 1.1.

CMIRS (composite method for implicit representation of solvent) is a relatively new implicit solvation model that adds terms representing solute-solvent dispersion, Pauli repulsion, and hydrogen bonding to a continuum treatment of electrostatics. A small error in the original implementation of the dispersion term, but one that can modify dispersion energies by up to 8 kcal/mol in some cases, necessitates refitting the parameters in the model, which we do here. We refer to the modified implementation and parameter set as CMIRS v.

Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models.

The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation.

Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates.

A fragment-based method for computing vertical excitation energies of molecular clusters is introduced based on an ab initio implementation of a Frenkel-Davydov exciton model consisting of singly excited monomer basis states. Our strategy is to construct and diagonalize the exact Hartree-Fock Hamiltonian in such a basis. Matrix elements between nonorthogonal determinants are computed via the corresponding orbital transformation and the resulting generalized eigenvalue problem is solved to determine collective excitation energies and wave functions.

Empirical Studies on the Network of Social Groups: The Case of Tencent QQ.

Background: Participation in social groups are important but the collective behaviors of human as a group are difficult to analyze due to the difficulties to quantify ordinary social relation, group membership, and to collect a comprehensive dataset. Such difficulties can be circumvented by analyzing online social networks.

Methodology/principal Findings: In this paper, we analyze a comprehensive dataset released from Tencent QQ, an instant messenger with the highest market share in China.

A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics.

The design and synthesis of functional self-assembled nanostructures is frequently an empirical process fraught with critical knowledge gaps about atomic-level structure in these noncovalent systems. Here, we report a structural model for a semiconductor nanotube formed via the self-assembly of naphthalenediimide-lysine (NDI-Lys) building blocks determined using experimental C-C and C-N distance restraints from solid-state nuclear magnetic resonance supplemented by electron microscopy and X-ray powder diffraction data. The structural model reveals a two-dimensional-crystal-like architecture of stacked monolayer rings each containing ∼50 NDI-Lys molecules, with significant π-stacking interactions occurring both within the confines of the ring and along the long axis of the tube.

Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution.

We report the implementation and evaluation of a perturbative, density-based correction scheme for vertical excitation energies calculated in the framework of a polarizable continuum model (PCM). Because the proposed first-order correction terms depend solely on the zeroth-order excited-state density, a transfer of the approach to any configuration interaction-type excited-state method is straightforward. Employing the algebraic-diagrammatic construction (ADC) scheme of up to third order as well as time-dependent density-functional theory (TD-DFT), we demonstrate and evaluate the approach.

Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals.

The density functional theory (DFT) with commonly used functionals is known to be incorrect for charge-transfer problems. With long-range-corrected (LC) density functionals, the asymptotic exchange potential is gradually switched to the Hartree-Fock exchange at a long range, and the prediction for charge-transfer states is greatly improved. In this work, we test LC-DFT's performance on charge-transfer couplings.

[Clinical effect of hyperbaric oxygen therapy on groupment acute carbon monoxide poisoning].

Objective: To summarize the clinical experience of hyperbaric oxygen therapy in the patients with groupment acute carbon monoxide poisoning.

Method: 172 patients with acute carbon monoxide poisoning were received hyperbaric oxygen therapy besides some other regular therapies from january 2007 to december 2011. The clinical effect were analyzed retrospectively.

The role of CH-π interaction in the charge transfer properties in tris(8-hydroxyquinolinato)aluminium(III).

The charge mobility is a key property in many electro-optical materials, with charge transfer (CT) taking place in a solid matrix of molecules. Large intermolecular electronic interaction is one of the key factors for a good CT rate, which is dependent on both intra- and intermolecular structures. The connection of the molecular structure with the intermolecular CT property would facilitate the search for a new material with desirable CT property, but currently it is still quite limited by the lack of knowledge for intermolecular configurations.

Ab inito study on triplet excitation energy transfer in photosynthetic light-harvesting complexes.

We have studied the triplet energy transfer (TET) for photosynthetic light-harvesting complexes, the bacterial light-harvesting complex II (LH2) of Rhodospirillum molischianum and Rhodopseudomonas acidophila, and the peridinin-chlorophyll a protein (PCP) from Amphidinium carterae. The electronic coupling factor was calculated with the recently developed fragment spin difference scheme (You and Hsu, J. Chem.

The fragment spin difference scheme for triplet-triplet energy transfer coupling.

To calculate the electronic couplings in both inter- and intramolecular triplet energy transfer (TET), we have developed the "fragment spin difference" (FSD) scheme. The FSD was a generalization from the "fragment charge difference" (FCD) method of Voityuk et al. [J.

The mediated excitation energy transfer: Effects of bridge polarizability.

The observation of bridge-mediated excitation energy transfer (EET) has raised questions on the physical origin of such an effect. In this work, we studied the effect of bridge fragments in the Coulomb coupling, the major contribution to the electronic coupling in an EET process. For a series of ortho-phenyleneethynylene oligomers spaced donor-acceptors, we found that a large influence of the bridge fragment in EET coupling is through changes in the Coulomb couplings.

Triplet-triplet energy-transfer coupling: theory and calculation.

Triplet-triplet (TT) energy transfer requires two molecular fragments to exchange electrons that carry different spin and energy. In this paper, we analyze and report values of the electronic coupling strengths for TT energy transfer. Two different methods were proposed and tested: (1) Directly calculating the off-diagonal Hamiltonian matrix element.

Charge transport properties of tris(8-hydroxyquinolinato)aluminum(III): why it is an electron transporter.

The charge transport properties of mer-tris(8-hydroxyquinolinato)aluminum(III) (mer-Alq), which is the most widely used electron transport material in OLED, were investigated by quantum chemistry calculations within the framework of the charge hopping model and Marcus electron transfer theory. Internal reorganization energies of 0.276 and 0.