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1.New N- and O-arylpiperazinylalkyl pyrimidines and 2-methylquinazolines derivatives as 5-HTb>7b> and 5-HTb>1Ab> receptor ligands: Synthesis, structure-activity relationships, and molecular modeling studies

作者：Sebastiano Intagliata^a ; ¹ ; ^{s.intagliata@studium.unict.it} ; Maria N. Modica^a ; ¹ ; Valeria Pittalà ; ^a ; Loredana Salerno^a ; Maria A. Siracusa^a ; Alfredo Cagnotto^b ; Mario Salmona^b ; Rafał Kurczab^c ; Giuseppe Romeo^a

关键词：5-HT7 receptor ligands ; 5-HT1A receptor ligands ; Long-chain arylpiperazines ; Molecular modeling

刊名：Bioorganic & Medicinal Chemistry

出版年：2017

2.Studies on the effect of magnetite nanoparticles on magnetic, mechanical, thermal, temperature dependent electrical resistivity and DC conductivity modeling of poly (vinyl alcohol-co-acrylic acid)/Feb>3b>Ob>4b> nanocomposites

作者：P. Jayakrishnan ; M.T. Ramesan ; ^{mtramesan@uoc.ac.in}

关键词：Poly (vinyl alcohol-co-acrylic acid) ; Iron oxide nanoparticles ; Magnetic properties ; Crystallinity ; Thermal properties ; Conductivity ; Modeling

刊名：Materials Chemistry and Physics

出版年：2017

3.Kinetics of plasma assisted pyrolysis and oxidation of ethylene. Part 2: Kinetic modeling studies

作者：Nicholas Tsolas^a ; ; Richard A. Yetter^a ; ^ray8@psu.edu ; Igor V. Adamovich^b

关键词：Plasma-assisted combustion ; Kinetic modeling ; Plasma flow reactor ; Path flux analysis ; Nanosecond plasma discharge

刊名：Combustion and Flame

出版年：2017

4.Spectroscopic, calorimetric, cyclic voltammetric and molecular modeling studies of new methylene blue-polyadenylic acid interaction and comparison to thionine and toluidine blue O: Understanding self-structure formation by planar dyes

作者：Puja Paul^a ; ^b ; Soumya Sundar Mati^b ; ¹ ; Subhash Chandra Bhattacharya^b ; Gopinatha Suresh Kumar^a ; ^{gskumar@iicb.res.in" class="auth_mail" title="E-mail the corresponding author} ; ^{gsk.iicb@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Phenothiazinium dyes ; Poly(A) ; Thermodynamics ; Self-structure ; Modeling

刊名：Dyes and Pigments

出版年：2017

5.Synthesis, structural characterization, antibacterial activity, DNA binding and computational studies of bis(2-methyl-1H-imidazole κN³)silver(I)dichromate(VI)

作者：Azizolla Beheshti^a ; ^{a.beheshti@scu.ac.ir} ; Faezeh Hashemi^a ; Mohamad Fattahi Monavvar^a ; Rahman Khorrmdin^a ; Carmel T. Abrahams^b ; Hossein Motamedi^c ; Ehsan Shakerzadeh^a

关键词：Ag(I) complex ; DFT and AIM studies ; Molecular-modeling ; Antibacterial activity ; Scanning probe microscopy

刊名：Journal of Molecular Structure

出版年：2017

6.Cohesive fracture of elastically heterogeneous materials: An integrative modeling and experimental study

作者：Neng Wang ; Shuman Xia ; ^{shuman.xia@me.gatech.edu}

关键词：Effective fracture properties ; Heterogeneous materials ; Cohesive zone modeling ; 3D printing

刊名：Journal of the Mechanics and Physics of Solids

出版年：2017

7.Extensive air shower Monte Carlo modeling at the ground and aircraft flight altitude in the South Atlantic Magnetic Anomaly and comparison with neutron measurements

作者：M.T. Pazianotto^a ; ^{mpazianotto@gmail.com} ; M.A. Corté ; s-Giraldo^b ; ^{miancortes@us.es} ; C.A. Federico^d ; ^{claudiofederico@ieav.cta.br} ; G. Hubert^c ; ^{guillaume.hubert@onera.fr} ; O.L. Gonç ; alez^d ; ^{odairl@ieav.cta.br} ; J.M. Quesada^b ; ^{quesada@us.es} ; B.V. Carlson^a ; ^{brett@gmail.com}

关键词：Extensive air shower modeling ; South Atlantic Magnetic Anomaly ; Flight altitude ; Monte Carlo method simulation ; Geant4 ; MCNPX

刊名：Astroparticle Physics

出版年：2017

8.Modeling Resumption of Glass Alteration Due to Zeolites Precipitation

作者：Pierre Frugier ; ^{pierre.frugier@cea.fr} ; Maxime Fournier ; Sté ; phane Gin

关键词：glass ; alteration ; zeolite precipitation ; nucleation ; growth ; geochemical modeling.

刊名：Procedia Earth and Planetary Science

出版年：2017

9.Thermal analysis of FGM plates - A critical review of various modeling techniques and solution methods

作者：K. Swaminathan ; ^{swami7192@yahoo.co.in} ; D.M. Sangeetha

关键词：Thermal analysis ; FGM plates ; Mathematical modeling ; Temperature variation ; Analytical methods ; Numerical methods

刊名：Composite Structures

出版年：2017

10.Design, synthesis, molecular modeling and biological evaluation of novel 2,3-dihydrophthalazine-1,4-dione derivatives as potential anticonvulsant agents

作者：Abdel Ghany A. El-Helby^a ; Rezk R. Ayyad^a ; ^b ; Helmy M. Sakr^a ; Adel S. Abdelrahim^a ; K. El-Adl^a ; Farag S. Sherbiny^c ; ^d ; Ibrahim H. Eissa^a ; ^{ibrahimeissa@azhar.edu.eg} ; Mohamed M. Khalifa^a ; ^{khalifa_mohamed22@yahoo.com}

关键词：2 ; 3-Dihydrophthalazine-1 ; 4-dione ; Molecular modeling ; Anticonvulsant ; GABA-A

刊名：Journal of Molecular Structure

出版年：2017

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