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Molecular Simulation, Volume 34 Issue 10 - 15 2008 Materials Studio® 全部都是MS的最新文献，可否有大侠来下载共享一下，谢谢。 目录 Editorial Guest Editorial 887 – 888 Author: M. Meunier DOI: 10.1080/08927020802534850 Original Articles A semi-empirical molecular orbital study of freestanding and fullerene-encapsulated Mo nanoclusters 891 – 903 Authors: James A. Elliott; Yasushi Shibuta DOI: 10.1080/08927020802258724 Semiempirical calculations on the electronic properties of finite-length models of carbon nanotubes based on Clar sextet theory 905 – 908 Author: Francesco Mercuri DOI: 10.1080/08927020802101726 Cobalt complex based on cyclam for reversible binding of nitric oxide 909 – 921 Authors: O. Siri; A. Tabard; P. Pullumbi; R. Guilard DOI: 10.1080/08927020802235680 A pragmatic method for location of transition states and calculation of reaction paths 923 – 929 Author: Ian Dance DOI: 10.1080/08927020802175258 On the use of fractional charges for computing Fukui functions 931 – 936 Author: George Fitzgerald DOI: 10.1080/08927020802073065 Simulation of silicate structures in their aqueous solutions 937 – 942 Authors: Istvan Halasz; Agnes Derecskei-Kovacs DOI: 10.1080/08927020802225855 Modelling of bitumen fragment adsorption on Cu+ and Ag+ exchanged zeolite nanoparticles 943 – 951 Authors: Stanislav R. Stoyanov; Sergey Gusarov; Andriy Kovalenko DOI: 10.1080/08927020802101742 Multiscale modelling of asphaltene disaggregation 953 – 960 Authors: Stanislav R. Stoyanov; Sergey Gusarov; Andriy Kovalenko DOI: 10.1080/08927020802411711 Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation 961 – 965 Authors: Jingcheng Xu; Jijun Zhao; Lizhong Sun DOI: 10.1080/08927020802162892 Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111) 967 – 972 Authors: Bin Liu; Mark T. Lusk; James F. Ely; Adri C. T. van Duin; William A. Goddard III DOI: 10.1080/08927020802178609 DFT study of urea interaction with potassium chloride surfaces 973 – 979 Authors: Ajeet Singh; Bishwajit Ganguly DOI: 10.1080/08927020802129966 Modelling of poly(4-vinyl pyridine) and poly(4-vinyl pyridine)/pyridine composites: structural and optical properties 981 – 987 Authors: E. Vaganova; N. Berestetsky; S. Yitzchaik; A. Goldberg DOI: 10.1080/08927020802256041 Simulating the structure of amorphous Si0.5C0.5 using Lin-Harris molecular dynamics 989 – 995 Authors: L.M. Meja Mendoza; R. M. Valladares; Ariel A. Valladares DOI: 10.1080/08927020802454844 A DFT computational study of phosphine ligand dissociation versus hemilability in a Grubbs-type precatalyst containing a bidentate ligand during alkene metathesis 997 – 1012 Authors: M. Jordaan; H. C. M. Vosloo DOI: 10.1080/08927020802411737 Wetting of paracetamol surfaces studied by DMol3-COSMO calculations 1013 – 1017 Authors: T. Todorova; B. Delley DOI: 10.1080/08927020802235672 Molecular physisorption on graphene and carbon nanotubes: a comparative ab initio study 1019 – 1023 Authors: Daniel Henwood; J. David Carey DOI: 10.1080/08927020802175241 Theoretical study of the mechanism behind the para-selective nitration of toluene in zeolite H-Beta 1025 – 1039 Authors: Amity Andersen; Niranjan Govind; Lalitha Subramanian DOI: 10.1080/08927020802191958 Density functional study of sulphur hexafluoride (SF6) and its hydrogen derivatives 1041 – 1050 Authors: Marta Kinga Bruska; Jacek Piechota DOI: 10.1080/08927020802258708 Density functional theory study of the adsorption of oxygen molecule on iron phthalocyanine and cobalt phthalocyanine 1051 – 1056 Authors: Guofeng Wang; Nitia Ramesh; Andrew Hsu; Deryn Chu; Rongrong Chen DOI: 10.1080/08927020802258690 A DMol3 study of the methanol addition-elimination oxidation mechanism by methanol dehydrogenase enzyme 1057 – 1064 Authors: N. B. Idupulapati; D. S. Mainardi DOI: 10.1080/08927020802235656 Underpotential deposition of hydrogen on Pt(111): a combined direct molecular dynamics/density functional theory study 1065 – 1072 Authors: Juan J. Mateo; Donald A. Tryk; Carlos R. Cabrera; Yasuyuki Ishikawa DOI: 10.1080/08927020802178591 A study of synthesis gas conversion to methane and methanol over a Mo6P3 cluster using density functional theory 1073 – 1084 Authors: Sharif F. Zaman; Kevin J. Smith DOI: 10.1080/08927020802073040 Electronic properties of graphene nanoribbons with armchair-shaped edges 1085 – 1090 Authors: S. S. Yu; Q. B. Wen; W. T. Zheng; Q. Jiang DOI: 10.1080/08927020801958795 Computational designing of gradient type catalytic membrane: application to the conversion of methanol to ethylene 1091 – 1097 Authors: Abhijit Chatterjee; Maya Chatterjee DOI: 10.1080/08927020802225848 Study of ZrO2 phase structure and electronic properties 1099 – 1103 Authors: Fan Qunbo; Wang Fuchi; Zhang Huiling; Zhang Feng DOI: 10.1080/08927020802101759 Crystallographic phase stabilities and electronic structures in AgNbO3 by first-principles calculation 1105 – 1114 Authors: Akio Shigemi; Takahiro Wada DOI: 10.1080/08927020802235698 Density functional theory calculations of 11B NMR parameters in crystalline borates 1115 – 1120 Author: Sabyasachi Sen DOI: 10.1080/08927020802258716 Density functional studies on Lewis acidity of alkaline earth metal exchanged faujasite zeolite 1121 – 1128 Authors: P. Mondal; K. K. Hazarika; A. Deka; R. C. Deka DOI: 10.1080/08927020802073032 Prediction of the intrinsic thermal conductivity of phonons in dielectric and semiconductor materials based on the density of the lattice vibration energy 1129 – 1132 Authors: Fan Qunbo; Zhang Feng; Wang Fuchi; Zhang Huiling DOI: 10.1080/08927020802101718 Barrier properties of small gas molecules in amorphous cis-1,4-polybutadiene estimated by simulation 1135 – 1141 Authors: P. Gestoso; M. Meunier DOI: 10.1080/08927020802183559 Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations 1143 – 1148 Authors: J. Diani; B. Fayolle; P. Gilormini DOI: 10.1080/08927020801993388 On the mechanical properties and auxetic potential of various organic networked polymers 1149 – 1158 Authors: Joseph N. Grima; Daphne Attard; Richard N. Cassar; Luke Farrugia; Lara Trapani; Ruben Gatt DOI: 10.1080/08927020802512187 Molecular dynamics simulations of temperature- and pressure-induced solid-solid phase transitions in crystalline para-terphenyl 1159 – 1166 Authors: Bohdan Schatschneider; Eric L. Chronister DOI: 10.1080/08927020802411729 Molecular modelling simulations to predict density and solubility parameters of ionic liquids 1167 – 1175 Authors: Bela Derecskei; Agnes Derecskei-Kovacs DOI: 10.1080/08927020802412362 Molecular dynamics simulation of configurational properties of complexes between β-cyclodextrin and 2,6-diaziadamantane in water 1177 – 1183 Authors: Gerhard Zifferer; Andreas Kornherr; Udo H. Brinker DOI: 10.1080/08927020802193145 The molecular basis of the adsorption of bacterial exopolysaccharides on montmorillonite mineral surface 1185 – 1195 Authors: Lina Henao; Karim Mazeau DOI: 10.1080/08927020802235714 Molecular dynamics simulations for drug dosage form development: thermal and solubility characteristics for hot-melt extrusion 1197 – 1207 Authors: Martin Maus; Karl G. Wagner; Andreas Kornherr; Gerhard Zifferer DOI: 10.1080/08927020802411695 Design of highly selective industrial performance chemicals: a molecular modelling approach 1209 – 1214 Authors: Beena Rai; Pradip DOI: 10.1080/08927020802350927 Scripting approach in hybrid organic-inorganic condensation simulation: the GPTMS proof-of-concept 1215 – 1236 Authors: Marek Maly; Paola Posocco; Maurizio Fermeglia; Sabrina Pricl DOI: 10.1080/08927020802235706 Behaviour of water molecules in Nafion 117 for polymer electrolyte membrane fuel cell by molecular dynamics simulation 1237 – 1244 Authors: Kyung Su Oh; Dong Hyun Kim; Seungho Park DOI: 10.1080/08927020802191941 Movement of hydrogen molecules in pristine, hydrogenated and nitrogen-doped single-walled carbon nanotubes 1245 – 1252 Authors: Kyung Su Oh; Dong Hyun Kim; Seungho Park; Joon Sik Lee; Ohmyoung Kwon; Young Ki Choi DOI: 10.1080/08927020802129958 Molecular dynamics simulation study of compatibility for the polyvinylmethylether/polystyrene mixture 1253 – 1258 Authors: Amirhossein Ahmadi; Juan J. Freire DOI: 10.1080/08927020802175233 Validating software and force fields for predicting the mechanical and physical properties of poly(bisbenzoxazine)s 1259 – 1266 Authors: S. A. Hall; I. Hamerton; B. J. Howlin; A. L. Mitchell DOI: 10.1080/08927020802534835 Water infiltration behaviours in carbon nanotubes under quasi-static and dynamic loading conditions 1267 – 1274 Authors: Guoxin Cao; Yu Qiao; Qulan Zhou; Xi Chen DOI: 10.1080/08927020802175225 Structure-property relations between silicon-containing polyimides and their carbon-containing counterparts 1275 – 1282 Authors: Silke Pelzer; Dieter Hofmann DOI: 10.1080/08927020802301888 Molecular simulations of in-plane stiffness and shear modulus of double-walled carbon nanotubes 1283 – 1287 Author: Q. Wang DOI: 10.1080/08927020801953242 Molecular modelling of N,N-disubstituted hydrazine phosphorus-containing dendrimers of the fourth generation 1289 – 1295 Authors: Ahmed I. Abou-Kandil; Wolfgang Knoll DOI: 10.1080/08927020801961468 Simulated annealing effects on Na-FAU crystal reconstruction and sorption efficiency 1299 – 1309 Authors: P. Krokidas; E. D. Skouras; V. Nikolakis; V. N. Burganos DOI: 10.1080/08927020802208950 Monte Carlo study of sII and sH argon hydrates with multiple occupancy of cages 1311 – 1320 Authors: N. I. Papadimitriou; I. N. Tsimpanogiannis; A.Th. Papaioannou; A. K. Stubos DOI: 10.1080/08927020802101734 GCMC simulations in zeolite MFI and activated carbon for benzene removal from exhaust gaseous streams 1321 – 1327 Authors: P. Cosoli; M. Fermeglia; M. Ferrone DOI: 10.1080/08927020802350919 Light gas adsorption of all-silica DDR- and MFI-type zeolite: computational and experimental investigation 1329 – 1336 Authors: S. Himeno; M. Takenaka; S. Shimura DOI: 10.1080/08927020802411703 Adsorption equilibrium in one-dimensional molecular sieve: a study of force fields effect on linear alkanes molecules 1337 – 1349 Authors: Sebastiao M. P. Lucena; Clio L. Cavalcante Jr DOI: 10.1080/08927020802301896 Empirical molecular modelling of suspension stabilisation with Polysorbate 80 1353 – 1357 Authors: Jamie T. Konkel; Allan S. Myerson DOI: 10.1080/08927020802512195 Crystal structure prediction could have helped the experimentalists with polymorphism in benzamide 1359 – 1370 Authors: Juergen Thun; Markus Schoeffel; Josef Breu DOI: 10.1080/08927020802208943 http://www.informaworld.com/smpp/title~content=g905799660~db=all?stem=2#messages |
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