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GSW全文库(5)	Springer电子图书(1)	CNKI学位论文(4486)	知网期刊论文(1428)
馆藏书目(2)	CNKI会议论文(21)	CNKI期刊论文0611(6)

在“Elsevier电子期刊”中，命中：3,121条，耗时：0.1419341 秒

在所有数据库中总计命中：5,949条

1.A novel method for calculating relative free energy of similar molecules in two environments

作者：Asaf Farhi^a ; ^{asaffarhi@post.tau.ac.il} ; Bipin Singh^b

关键词：Free energy ; Decoupling partition functions ; Monotonicity of free energy derivative ; Replica exchange ; Molecular dynamics

刊名：Computer Physics Communications

出版年：2017

2.Energetics of cobalt alloys and compounds and solute-vacancy binding in fcc cobalt: A first-principles database

作者：S. Shahab Naghavi ; Vinay I. Hegde ; Abhinav Saboo ; C. Wolverton ; ^{c-wolverton@northwestern.edu}

关键词：First-principles calculations ; Solute-vacancy binding ; Cobalt-based superalloys

刊名：Acta Materialia

出版年：2017

3.Competing analysis of α and 2p2n-emission from compound nuclei formed in neutron induced reactions

作者：Amandeep Kaur ; Manoj K. Sharma ; ^{msharma@thapar.edu}

关键词：n-induced reactions ; DCM ; Temperature-dependent binding energy

刊名：Nuclear Physics A

出版年：2017

4.Binding and selectivity of phenazino-18-crown-6-ether with alkali, alkaline earth and toxic metal species: A DFT study

作者：Nasarul Islam ; Swapandeep Singh Chimni ; ¹ ; ^{sschimni.chem@gndu.ac.in} ; ^{sschimni@yahoo.com}

关键词：Phenazino-18-crown-6-ether ; Electron affinity ; Perturbation energy ; Macrocyclic ligand ; Dipole moment

刊名：Journal of Molecular Structure

出版年：2017

5.Theoretical evaluation of the corrosion inhibition performance of 1,3-thiazole and its amino derivatives

作者：Lei Guo ; Xiaolei Ren ; Yang Zhou ; Shenying Xu ; Yulong Gong ; Shengtao Zhang ; ^{stzhcq@163.com}

关键词：Thiazole ; Corrosion inhibitors ; Surface energy ; Density functional theory ; Molecular dynamics simulation

刊名：Arabian Journal of Chemistry

出版年：2017

6.Interaction of hydrogen and helium with nanometric dislocation loops in tungsten assessed by atomistic calculations

作者：Petr Grigorev^a ; ^b ; ^c ; ; Alexander Bakaev^a ; Dmitry Terentyev^a ; Guido Van Oost^b ; Jean-Marie Noterdaeme^b ; Evgeny E. Zhurkin^c

关键词：Hydrogen retention ; Helium ; Tungsten ; Dislocation loops ; Molecular Dynamics

刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

出版年：2017

7.Ozonization, Amination and Photoreduction of Graphene Oxide for Triiodide Reduction Reaction: An Experimental and Theoretical Study

作者：Hongyu Jing ; Suzhen Ren ; ^{rensz@dlut.edu.cn} ; Yantao Shi ; Xuedan Song ; Ying Yang ; Yanan Guo ; Yonglin An ; Ce Hao ; ^{haoce@dlut.edu.cn}

关键词：Dye-sensitized solar cells ; Counter electrode ; Graphene-based catalysts ; DFT calculation ; Photovoltaic performance

刊名：Electrochimica Acta

出版年：2017

8.Ab initio study of He trapping, diffusion and clustering in Y₂O₃

作者：Wensheng Lai^a ; ^{wslai@tsinghua.edu.cn} ; Yidian Ou^a ; Xiaofeng Lou^a ; Fei Wang^a ; ^b

关键词：Helium ; Y2O3 ; Vacancy cluster ; First-principles calculation

刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

出版年：2017

9.A molecular dynamics approach to identify an oxysterol-based hedgehog pathway inhibitor

作者：Radha Charan Dash ; Chad R. Maschinot ; M. Kyle Hadden ; ^{kyle.hadden@uconn.edu}

关键词：Hedgehog signaling ; Smoothened ; Cysteine-rich domain ; Oxysterols ; Molecular dynamics

刊名：Biochimica et Biophysica Acta (BBA) - General Subjects

出版年：2017

10.Synthesis of Sb doping hierarchical WO₃ microspheres and mechanism of enhancing sensing properties to NO₂

作者：Jianhua Sun^a ; ^b ; Jun Guo^a ; Jingyao Ye^a ; Bangjun Song^a ; Kewei Zhang^a ; Shouli Bai^a ; ^{baisl@mail.buct.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Ruixian Luo^a ; Dianqing Li^a ; ; Aifan Chen^a

关键词：WO3 ; Sb-doping ; NO2 sensing ; L&ndash ; H reaction mechanism ; First-principle calculation

刊名：Journal of Alloys and Compounds

出版年：2017

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