Theoretically Revealing the Response of Intermolecular Vibration Energy Transfer and Decomposition Process of the DNTF System to Electric Fields Using Two-Dimensional Infrared Spectra.

The external electric field (E-field), which is an important stimulus, can change the decomposition mechanism and sensitivity of energetic materials. As a result, understanding the response of energetic materials to external E-fields is critical for their safe use. Motivated by recent experiments and theories, the two-dimensional infrared (2D IR) spectra of 3,4-bis (3-nitrofurazan-4-yl) furoxan (DNTF), which has a high energy, a low melting point, and comprehensive properties, were theoretically investigated.

Enhanced Effect of an External Electric Field on NHBH Dehydrogenation: an AIMD Study for Thermolysis.

How to improve the dehydrogenation properties of ammonia borane (AB, NHBH) is always a challenge for its practical application in hydrogen storage. In this study, we reveal the enhanced effect of an external electric field ( ) on AB dehydrogenation by means of the ab initio molecular dynamics method. The molecular rotation induced by an electrostatic force can facilitate the formation of the H-N···B-H framework, which would aggregate into poly-BN species and further suppress the generation of the volatile byproducts.

Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra.

Inspired by the recent cocrystallization and theory of energetic materials, we theoretically investigated the intermolecular vibrational energy transfer process and the non-covalent intermolecular interactions between explosive compounds. The intermolecular interactions between 2,4,6-trinitrotoluene (TNT) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and between 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and CL-20 were studied using calculated two-dimensional infrared (2D IR) spectra and the independent gradient model based on the Hirshfeld partition (IGMH) method, respectively. Based on the comparison of the theoretical infrared spectra and optimized geometries with experimental results, the theoretical models can effectively reproduce the experimental geometries.

Revealing the Relationship between Electric Fields and the Conformation of Oxytocin Using Quasi-Static Amide-I Two-Dimensional Infrared Spectra.

It is reported that the cis/trans conformation change of the peptide hormone oxytocin plays an important role in its receptors and activation and the cis conformation does not lead to antagonistic activity. Motivated by recent experiments and theories, the quasi-static amide-I 2D IR spectra of oxytocin are investigated using DFT/B3LYP (D3)/6-31G (d, p) in combination with the isotope labeling method under different electric fields. The theoretical amide-I IR spectra and bond length of the disulfide bond are consistent with the experimental values, which indicates that the theoretical modes are reasonable.

Artificial Neural Networks for Prediction of Tuberculosis Disease.

The global burden of tuberculosis (TB) and antibiotic resistance is attracting the attention of researchers to develop some novel and rapid diagnostic tools. Although, the conventional methods like culture are considered as the gold standard, they are time consuming in diagnostic procedure, during which there are more chances in the transmission of disease. Further, the Xpert MTB/RIF assay offers a fast diagnostic facility within 2 h, but due to low sensitivity in some sample types may lead to more serious state of the disease.

Acquired hemophilia a: retrospective analysis of 49 cases from a single Chinese hemophilia center.

Acquired hemophilia A (AHA) is a rare bleeding disorder caused by the autoantibody directed against factor VIII in patients without previous history of a bleeding disorder. We retrospectively analyzed the characteristics and outcomes of 49 patients with AHA diagnosed in our center from February 1994 to October 2012. Twenty-four patients with acute bleeding episodes were treated with prothrombin complex concentrate (PCC) at a relative low dose of 30 to -50 U/kg/d and achieved good outcomes without any adverse reaction.

[Clinical analysis of 438 patients with essential thrombocythemia].

Objective: To analyse the clinical feature and natural course of essential thrombocythemia (ET).

Methods: A retrospective analysis was conducted in ET patients treated in our hospital during May 1980 to December 2006.

Results: Four hundred and thirty eight patients (201 males and 237 females with a median age of 48 years) were diagnosed.

Splenectomy for chronic idiopathic thrombocytopenic purpura in children: a single center study in China.

The management of chronic and refractory idiopathic thrombocytopenic purpura (ITP) in children is controversial. We conducted a retrospective review of our single center experience in China between 1990 and 2003 with splenectomy for chronic ITP in children in order to determine the initial and long-term hematological response, morbidity, mortality, predictors of response to splenectomy and the therapy in children who failed splenectomy. Of 65 children analyzed, the overall immediate clinical response to splenectomy was 89.

Splenectomy for adult chronic idiopathic thrombocytopenic purpura: experience from a single center in China.

Objectives: The aim of this study was to explore the results of Chinese chronic idiopathic thrombocytopenic purpura (ITP) patients who underwent splenectomy (SE).

Subjects And Methods: Data of 149 chronic ITP patients were retrospectively analyzed. Relapse-free survival was estimated by Kaplan-Meier analysis.

Retrospective analysis of 472 Chinese children with chronic idiopathic thrombocytopenic purpura: a single center experience.

We retrospectively analyzed the clinical characteristics and management of 472 Chinese children (age 1~14 years) with chronic idiopathic thrombocytopenic purpura (ITP). The distribution of cases by age showed a maximum at 4 years and more patients below 7 years old than between 7 and 14 years old had ITP (337, 71.4% vs.

Chronic idiopathic thrombocytopenic purpura in adult Chinese patients: a retrospective single-centered analysis of 1791 cases.

Background: Adult chronic idiopathic thrombocytopenic purpura (ITP) is a common hematologic disease characterized by persistent thrombocytopenia. So far, there were only a few reports on adult Chinese patients with chronic ITP. This study aimed at defining the treatment outcome and prognostic factors for chronic ITP based on a large cohort of Chinese patients followed up for over 25 years at a single center.

Ph-negative acute lymphocytic leukemia occurring after interferon therapy for Ph-positive chronic myelocytic leukemia.

We report a unique case of chronic myelocytic leukemia (CML) with the Philadelphia (Ph) chromosome. The patient obtained cytogenetic complete remission (CR) after treatment with interferon (IFN). When he transformed to acute lymphocytic leukemia (ALL), cytogenetic analysis showed that the karyotype was normal and fluorescence in situ hybridization (FISH) indicated that blast cells were Ph-negative.