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Influences of Temperature and Solvent Ions in Solution on States and Properties of Deoxyribonucleic Acid （DNA）

Communications in Theoretical Physics 2005年第6期43卷 1141-1152页

作者： PANGXiao-feng fENGYuan-Ying ZHANGHuai-Wu a.f.jalbout DONGRui-Xin InstituteofLifeScienceandTechnology UniversityofElectronicScienceandTechnologyofChinaChengdu610054China／／DepartmentofPhysicsNationalUniversityofSingaporeSingapore119260 DepartmentofPhysics NationalUniversityofSingaporeSingapore119260 CollegeofSolid-StateElectronics UniversityofElectronicScienceandTechnologyofChinaChengdu610054China DepartmentofPhysics DillardUniversityNewOrleansLA70112USA InstituteofLifeScienceandTechnology UniversityofElectronicScienceandTechnologyofChinaChengdu610054China

We here study the influences of the temperature and solvent ions in solution on the states and properties of DNA by a new dynamical model. This model admits three degrees of freedom per base-pair: two displacement variables related to the vibrations of the hydrogen atom in the hydrogen bonds and base (nucleotide), respectively, and an angular variable related to the rotation of each base, which delineate different forms of motion of the hydrogen atom and bases and the relations among them. In this -model we stress specially the important role of the hydrogen atom in the hydrogen bonds of the bases in the dynamics of DNA. According to their properties of motion we give the Hamiltonian of the system and the corresponding equations of motion, and End out their soliton solutions. The solitons formed by the displacements of the hydrogen atoms and bases and their rotations are the excitation states arising from the energy absorbed by the DNA working at the biological temperature. We give further the free energy of the thermal excitation state in DNA system by transfer integral way and End out the corresponding specific heat. The specific heat increases with the increasing of the temperature and concentration of the solvent ions in the solution, but is not linear changes in the region of high temperature. If compared with experimental data, they are approximately consistent. Meanwhile we End that the solvent ion conceptration influences seriously on the stability, states, and configurations of DNA.

关键词： dynamical property DNA nonlinearity soliton solvent ion specific heat

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Condensed Extended Hyper-Wiener Index

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Chinese Journal of Structural Chemistry 2008年第9期27卷 1134-1140页

作者：李新华 Abraham f.jalbout 吉智 College of Chemistry and Materials Engineering Wenzhou University Instituto de Quimica Universidad Nacional Autonoma de MexicoMexico D.F Instituto de fisica Universidad Nacional Autonoma de MexicoMexico D.F

According to the definitions of molecular connectivity and hyper-Wiener index, a novel set of hyper-Wiener indexes （Dn, ^mDn） were defined and named as condensed extended hyper-Wiener index, the potential usefulness of which in QSAR/QSPR is evaluated by its correlation with a number of C3-C8 alkanes as well as by a favorable comparison with models based on molecular connectivity index and overall Wiener index.

关键词： hyper-Wiener index (R) condensed extended hyper-Wiener index molecular connectivity index

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Influence of PtMo Structure and Composition on the Adsorption Energies, Adsorption Site and Vibrational frequency of Carbon Monoxide

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Chinese Journal of Structural Chemistry 2007年第7期26卷 843-849页

作者：吉智 Abraham f. jalbout 李俊篯 Department of Chemistry Fuzhou University Fuzhou Institute of Chemistry National Autonomous University of Mexico Mexico City MX

Density functional theory periodic slab calculations were carded out for CO adsorption on a series of Mo modified Pt（111） surfaces to provide an insight into the interaction between CO and doped metal surface, an important issue in CO oxidation as well as in promotion and poisoning effects of catalysis. The modification of adsorption properties with respect to those of adsorption on the pure Mo（110） and Pt（111） is described in terms of changes in the adsorption energies, adsorption sites and vibrational properties occurring upon alloying. We believe that the present DfT calculations can provide important information into optimal alloy composition for CO-tolerance, which is not easily obtained by experimental methods.

关键词： density functional calculations adsorption molybdenum platinum carbon monoxide bimetallic surfaces

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Theoretical Study of the N-NO_2 Bond Dissociation Energies for Energetic Materials with Density functional Theory

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Chinese Journal of Structural Chemistry 2008年第6期27卷 677-682页

作者：李小红汤正新 Abraham f.jalbout 张现周程新路 College of Science Henan University of Science and Technology NASA Astrobiology Institute Department of Chemistry The University of ArizonaTucsonAZ 5721 USA Department of Physics Henan Normal University Institute of Atomic and Molecular Physics Sichuan University

The N-NO2 bond dissociation energies （BDEs） for 7 energetic materials were computed by means of accurate density functional theory （B3LYP, B3PW91 and B3P86） with 6-31G＊＊ and 6-311G＊＊ basis sets. By comparing the computed energies and experimental results, we find that the B3P86/6-311G＊＊ method can give good results of BDE, which has the mean absolute deviation of 1.30kcal/mol. In addition, substituent effects were also taken into account. It is noted that the Hammett constants of substituent groups are related to the BDEs of the N-NO2 bond and the bond dissociation energies of the energetic materials studied decrease when increasing the number of NO2 group.

关键词： density functional theory bond dissociation energy energetic materials,substituent effect

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