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Tho N H T Tran, Kim-Cuong T Nguyen, Mauricio D Sacchi, Lawrence H Le
Multichannel analysis of dispersive ultrasonic energy requires a reliable mapping of the data from the time-distance (t-x) domain to the frequency-wavenumber (f-k) or frequency-phase velocity (f-c) domain. The mapping is usually performed with the classic 2-D Fourier transform (FT) with a subsequent substitution and interpolation via c = 2πf/k. The extracted dispersion trajectories of the guided modes lack the resolution in the transformed plane to discriminate wave modes. The resolving power associated with the FT is closely linked to the aperture of the recorded data...
November 2014: Ultrasound in Medicine & Biology
Y F Tang, Z G Du, Z F He, Judith K Brown, X M She
Two monopartite begomoviruses were isolated from Pouzolzia zeylanica (L.) Benn. plants showing yellow mosaic symptoms in Gaoyao, Guangdong Province, China (GD1) and in Phu Tho, Vietnam (VN), respectively. A comparison of the complete genome sequence of GD1 (2,739 nucleotides [nt]) with VN (2,741 nt) indicated that they shared 86.2 % nt sequence identity. GD1 and VN shared the highest nucleotide sequence identity at 86.7 % and 91.4 % respectively, with isolate TY01 of pouzolzia golden mosaic virus (PGMV-TY01), another begomovirus isolated from P...
October 2014: Archives of Virology
Anshuman Jakhmola, Nicolas Anton, Thierry F Vandamme
Nanomaterials have gained considerable attention and interest in the development of new and efficient molecular probes for medical diagnosis and imaging. Heavy metal nanoparticles as such are excellent absorber of X-rays and can offer excellent improvement in medical diagnosis and X-ray imaging. Substantial progress has been made in the synthesis protocol and characterization studies of these materials but a major challenge still lies in the toxicological studies, which are rather incomplete. The worst known cases were those associated with Thorotrast (suspension of ThO(2) nanoparticles) which resulted in many deaths over years...
July 2012: Advanced Healthcare Materials
G W Chinthaka Silva, Charles B Yeamans, Philppe F Weck, John D Hunn, Gary S Cerefice, Alfred P Sattelberger, Ken R Czerwinski
Using a new, low-temperature, fluoride-based process, thorium nitride imide of the chemical formula Th(2)N(2)(NH) was synthesized from thorium dioxide via an ammonium thorium fluoride intermediate. The resulting product phase was characterized by powder X-ray diffraction (XRD) analysis and was found to be crystallographically similar to Th(2)N(3). Its unit cell was hexagonal with a space group of P3m1 and lattice parameters of a = b = 3.886(1) and c = 6.185(2) Å. The presence of -NH in the nitride phase was verified by Fourier transform infrared spectroscopy (FTIR)...
March 5, 2012: Inorganic Chemistry
Truong Ba Tai, Minh Tho Nguyen
A theoretical investigation on small silicon-doped lithium clusters Li(n)Si with n = 1-8, in both neutral and cationic states is performed using the high accuracy CCSD(T)/complete basis set (CBS) method. Location of the global minima is carried out using a stochastic search method and the growth pattern of the clusters emerges as follows: (i) the species Li(n)Si with n ≤ 6 are formed by directly binding one Li to a Si of the smaller cluster Li(n-1)Si, (ii) the structures tend to have an as high as possible symmetry and to maximize the coordination number of silicon...
March 15, 2012: Journal of Computational Chemistry
Tien Trung Nguyen, Phi Hung Nguyen, Thanh Hue Tran, Tho Nguyen Minh
In this study, 16 gas phase complexes of the pairs of XCHZ and CO(2) (X = F, Cl, Br; Z = O, S) have been identified. Interaction energies calculated at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ level including both BSSE and ZPE corrections range from -5.6 to -10.5 kJ mol(-1) for XCHOCO(2) and from -5.7 to -9.1 kJ mol(-1) for XCHS···CO(2). Substitution of one H atom by one halogen in formaldehyde and thioformaldehyde reduces the interaction energy of XCHZ···CO(2), while a CH(3) substitution increases the interaction energy of both CH(3)CHO···CO(2) and CH(3)CHS···CO(2)...
August 21, 2011: Physical Chemistry Chemical Physics: PCCP
T T Dao, F Marin, P Pouletaut, F Charleux, P Aufaure, M C Ho Ba Tho
For patients with patterns ranging out of anthropometric standard values, patient-specific musculoskeletal modelling becomes crucial for clinical diagnosis and follow-up. However, patient-specific modelling using imaging techniques and motion capture systems is mainly subject to experimental errors. The aim of this study was to quantify these experimental errors when performing a patient-specific musculoskeletal model. CT scan data were used to personalise the geometrical model and its inertial properties for a post polio residual paralysis subject...
2012: Computer Methods in Biomechanics and Biomedical Engineering
Pius O Adelani, Thomas E Albrecht-Schmitt
The hydrothermal reactions of thorium nitrate and uranyl acetate with carboxyphenylphosphonic acid and HF result in the formation of ThF(2)(PO(3)C(6)H(4)CO(2)H) and UO(2)(PO(3)HC(6)H(4)CO(2)H)(2).2H(2)O, respectively. ThF(2)(PO(3)C(6)H(4)CO(2)H) adopts a pillared structure constructed from thorium oxyfluoride layers built from [ThO(4)F(4)] units that are bridged by carboxyphenylphosphonate to yield a three-dimensional network. UO(2)(PO(3)HC(6)H(4)CO(2)H)(2).2H(2)O forms one-dimensional chains of UO(6) tetragonal bipyramids that are bridged by the phosphonate moiety of the ligand...
June 21, 2010: Inorganic Chemistry
Vitaly G Kiselev, Saartje Swinnen, Vinh Son Nguyen, Nina P Gritsan, Minh Tho Nguyen
Different uni- and bimolecular reactions of hydroxymethylene, an important intermediate in the photochemistry of formaldehyde, as well as its halogenated derivatives (XCOH, X = H, F, Cl, Br), have been considered using high-level CCSD(T)/CBS quantum chemical methods. The Wentzel-Kramers-Brillouin (WKB) and Eckart approximations were applied to estimate the tunneling rate constant of isomerization of trans-HCOH to H(2)CO, and the WKB procedure was found to perform better in this case. In agreement with recent calculations and experimental observations [Schreiner et al...
May 6, 2010: Journal of Physical Chemistry. A
F Marin, N Hoang, P Aufaure, M-C Ho Ba Tho
BACKGROUND: The main functions of the cervical spine are the stabilization and the orientation of the head. Pathologies are complex and difficult to diagnose. The first sign of the dysfunction is an abnormal intervertebral motion. It is the purpose of this feasibility study to determine the intersegmental motions and loading conditions of the cervical spine in vivo with standard clinical investigation methods. METHODS: We propose a new approach which merges full flexion-extension X-ray images, and continuous motion of the whole cervical spine obtained with a tracking motion system...
June 2010: Clinical Biomechanics
G W Chinthaka Silva, Charles B Yeamans, Gary S Cerefice, Alfred P Sattelberger, Kenneth R Czerwinski
Synthesis of (NH(4))(4)ThF(8) by a solid state reaction of ThO(2) and NH(4)HF(2) and the formation of ThNF by ammonolysis of (NH(4))(4)ThF(8) and ThF(4) under different experimental conditions were investigated. The solid state reaction of ThO(2) with NH(4)HF(2) led to the terminal product (NH(4))(4)ThF(8) through a known intermediate (NH(4))(3)ThF(7) and most likely two other unknown chemical phases as determined by X-ray powder diffraction. Conversion of (NH(4))(4)ThF(8) into ThNF occurs through a ThF(4) intermediate phase...
July 6, 2009: Inorganic Chemistry
Nguyen Tien Trung, Tran Thanh Hue, Minh Tho Nguyen
Weak interactions of monosubstituted formaldehydes and thioformaldehydes with nitrosyl hydride were investigated by using ab initio MO calculations at the MP2/aug-cc-pVTZ level. Thirty two equilibrium structures having different complex forms were located on the corresponding potential energy surfaces (all having C(s) symmetry). Obtained binding energies, which include both ZPE and BSSE corrections, range from 7 to 14 kJ x mol(-1) and 6 to 12 kJ x mol(-1) for complexes of substituted formaldehydes and thioformaldehydes, respectively...
April 2, 2009: Journal of Physical Chemistry. A
Nguyen Tien Trung, Tran Thanh Hue, Minh Tho Nguyen
The hydrogen-bonded complexes formed from interaction of trihalomethanes CHX(3) (X = F, Cl, Br) with nitrosyl hydride HNO were studied using ab initio MO calculations at the second-order perturbation theory (MP2/6-311++G(d,p)). Each interaction contains at least five separate equilibrium structures. Calculated binding energies range from 4 to 8 kJ mol(-1) with both ZPE and BSSE corrections. While CHBr(3) leads to the most stable complexes with HNO, CHF(3) forms the least stable counterparts. The strength of complexes thus tends to increase from F to Cl to Br, which is consistent with a decrease of deprotonation enthalpy of the corresponding C-H bonds...
February 14, 2009: Physical Chemistry Chemical Physics: PCCP
Yu-Kai Lee, Daniel J Parks, Tianbao Lu, Tho V Thieu, Thomas Markotan, Wenxi Pan, David F McComsey, Karen L Milkiewicz, Carl S Crysler, Nisha Ninan, Marta C Abad, Edward C Giardino, Bruce E Maryanoff, Bruce P Damiano, Mark R Player
We have developed a novel series of potent and selective factor Xa inhibitors that employ a key 7-fluoroindazolyl moiety. The 7-fluoro group on the indazole scaffold replaces the carbonyl group of an amide that is found in previously reported factor Xa inhibitors. The structure of a factor Xa cocrystal containing 7-fluoroindazole 51a showed the 7-fluoro atom hydrogen-bonding with the N-H of Gly216 (2.9 A) in the peptide backbone. Thus, the 7-fluoroindazolyl moiety not only occupied the same space as the carbonyl group of an amide found in prior factor Xa inhibitors but also maintained a hydrogen bond interaction with the protein's beta-sheet domain...
January 24, 2008: Journal of Medicinal Chemistry
Myrna H Matus, Minh Tho Nguyen, David A Dixon
The heats of formation of diphosphene (cis- and trans-P2H2), phopshinophosphinidene (singlet and triplet H2PP) and diphosphine (P2H4), as well as those of the P2H and P2H3 radicals resulting from PH bond cleavages, have been calculated by using high-level ab initio electronic structure theory. Energies were calculated using coupled-cluster theory with a perturbative treatment for triple excitations (CCSD(T)) and employing augmented correlation consistent basis sets with additional tight d-functions on P (aug-cc-pV(n+d)Z) up to quadruple- or quintuple-zeta, to perform a complete basis set extrapolation for the energy...
March 8, 2007: Journal of Physical Chemistry. A
Pham Cam Nam, Minh Tho Nguyen, Asit K Chandra
The S-H bond dissociation enthalpies [BDE(S-H)] of a set of 5-X- and 6-X-3-pyridinethiols (X = F, Cl, CH3, OCH3, NH2, N(CH3)2, CF3, CN, and NO2) have been computed using the density functional theory based (RO)B3LYP procedure with 6-311++G(2df,2p) basis set. The effects of substituents on the BDE(S-H), proton affinity of the pyridinethiol anion [PA(S-)] and ionization energy (IE) are analyzed and their correlations with Hammett's substituent constants are examined. Subsequently, a series of 6-substituted 3-pyridinethiols have been explored to find out their antioxidant potentials...
September 21, 2006: Journal of Physical Chemistry. A
Pham-Cam Nam, Minh Tho Nguyen, Asit K Chandra
The homolytic C-H bond dissociation enthalpies (BDEs) of toluene and its para- and meta-substituted derivatives have been estimated by using the (RO)B3LYP/6-311++G(2df,2p)//(U)B3LYP/6-311G(d,p) procedure. The performance of two other hybrid functionals of DFT, namely, B3PWP91 and O3LYP, has also been evaluated using the same basis sets and molecules. Our computed results are compared with the available experimental values and are found to be in good agreement. The (RO)B3LYP and (RO)O3LYP procedures are found to produce reliable BDEs for the C-H bonds in toluene and the C-X (X = F, Cl) bond in alpha-substituted toluene (C6H5-CH2X) and their substituted derivatives...
November 17, 2005: Journal of Physical Chemistry. A
Nam Pham-Cam, Minh Tho Nguyen, Asit K Chandra
Theoretical calculations using B3LYP density functional theory (DFT) with the 6-311++G(d,p) basis set have been performed to determine proton affinities (PAs) of a series of H-X compounds and the corresponding methyl- (H(3)C-X) and phenyl- (Ph-X) substituted derivatives with a variety of proton acceptor atoms, such as C, O, N, F, Si, P, S, Cl, etc. Our results illustrate an interesting substituent effect on PAs. The PAs of ring carbon atoms for a series of monosubstituted benzene molecules (Y-C(6)H(5); Y = F, Cl, CH(3), OCH(3), NH(2), PH(2), OH, SH, SiH(3), CN, CF(3), and NO(2)) have also been estimated...
April 6, 2006: Journal of Physical Chemistry. A
Robert Abouaf, Jacqueline Pommier, Henri Dunet, Phung Quan, Pham-Cam Nam, Minh Tho Nguyen
The excitation of the lowest electronic states and vibrational excitation of cytosine (C) have been studied using electron energy loss spectroscopy (EELS, 0-100 eV) with angular analysis. The singlet states have been found to be in good agreement with UV-VIS absorption results on sublimed films, slightly blueshifted by about 0.1 eV. The EEL spectra recorded at residual energy below 2 eV show clear shoulders at energy losses of 3.50 and 4.25 eV (+/-0.1 eV). They are assigned to the lowest triplet electronic states of cytosine...
December 15, 2004: Journal of Chemical Physics
Oksana Tishchenko, Eugene S Kryachko, Minh Tho Nguyen
Harmonic vibrational frequencies of a representative series of X-phenols (X = F, Cl, Br) in ortho, meta and para positions are determined using density functional theory (B3LYP) in conjunction with 6-311 + + G(d,p), 6-311 + + G(2d,2p), and 6-311 + + G(2df,2p) basis sets. Their complete and clear-cut vibrational assignment based on the concept of the potential energy distribution is carried out. Such assignment allows to resolve a number of uncertainties appeared in the previous studies and to propose a new explanation of frequency alterations of particular vibrational modes in this series...
July 2002: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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