Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows (English)
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In:
Computational Materials Science
;
139
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140-152
;
2017
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
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Contributors:Mathew, Kiran ( author ) / Montoya, Joseph H. ( author ) / Faghaninia, Alireza ( author ) / Dwarakanath, Shyam ( author ) / Aykol, Muratahan ( author ) / Tang, Hanmei ( author ) / Chu, Iek-heng ( author ) / Smidt, Tess ( author ) / Bocklund, Brandon ( author ) / Horton, Matthew ( author )
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Published in:Computational Materials Science ; 139 ; 140-152
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Publisher:
- New search for: Elsevier B.V.
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Publication date:2017-07-24
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Size:13 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 139
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Ab initio study of F-centers in alkali halidesHoya, J. / Laborde, J.I. / Richard, D. / Rentería, M. et al. | 2017
- 8
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A dislocation density based model for twinning induced softening of TWIP steelGuo, X.R. / Sun, C.Y. / Li, R. / Guo, N. / Wei, Y.C. / Su, Z.X. / Yan, S.P. et al. | 2017
- 16
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Temperature-dependent BN cluster formation dynamics from a boron cluster: Density-functional tight-binding molecular dynamics simulationsOhta, Yasuhito et al. | 2017
- 26
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Accurate representation of formation energies of crystalline alloys with many componentsShapeev, A. et al. | 2017
- 31
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Structural, electronic and optical properties of layered GaSe1−xAsxBahuguna, Bhagwati Prasad / Saini, L.K. / Sharma, Rajesh O. / Tiwari, Brajesh et al. | 2017
- 39
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Supercell size convergence testing in uniaxial tensile test studies of an Al grain boundary: A proposed path to a robust analysisEhlers, F.J.H. / Seydou, M. / Tingaud, D. / Maurel, F. / Charles, Y. / Queyreau, S. et al. | 2017
- 48
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A molecular dynamics study on the surface welding and shape memory behaviors of Diels-Alder networkYang, Hua / Zheng, Xiangrui / Sun, Yaguang / Yu, Kai / He, Manchao / Guo, Yafang et al. | 2017
- 56
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Molecular dynamics study of interfacial stress transfer in graphene-oxide cementitious compositesFan, Ding / Lue, Leo / Yang, Shangtong et al. | 2017
- 65
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Molecular simulation of reverse osmosis for heavy metal ions using functionalized nanoporous graphenesLi, Yaping / Xu, Zhijun / Liu, Shuyan / Zhang, Jinwen / Yang, Xiaoning et al. | 2017
- 75
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Destabilisation of nanoporous membranes through GB grooving and grain growthJoshi, Chaitanya / Abinandanan, T.A. / Mukherjee, Rajdip / Choudhury, Abhik et al. | 2017
- 84
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First-principles insights into role of hydrogen atom in black titaniaAtaei, S. Samaneh / Hashemifar, S. Javad / Mohammadizadeh, Mohammad Reza et al. | 2017
- 89
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Molecular dynamics study of deformation and fracture in SiC with angular dependent potential modelKubo, Atsushi / Nagao, Shijo / Umeno, Yoshitaka et al. | 2017
- 97
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Topological design of phononic band gap crystals with sixfold symmetric hexagonal latticeZhang, Zhaoxuan / Fan Li, Yang / Meng, Fei / Huang, Xiaodong et al. | 2017
- 106
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Coupling effects of thickness and aspect ratio on deformation behavior of Cu50Zr50 metallic glassSong, H.Y. / Li, S. / Deng, Q. et al. | 2017
- 115
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Desulfurization efficiency of polydimethylsiloxane/silica nanoparticle nanocomposite membranes: MD simulationsJalali, Azin Mazloom / Shariatinia, Zahra / Taromi, Faramarz Afshar et al. | 2017
- 125
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A key role of tensile strain and surface termination in formation and properties of La0.7Sr0.3MnO3 composites with carbon nanotubesKovaleva, Evgenia A. / Kuzubov, Alexander A. / Avramov, Pavel V. / Kholtobina, Anastasia S. / Kuklin, Artem V. / Tomilin, Felix N. / Sorokin, Pavel B. et al. | 2017
- 132
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Theoretical simulations on the glass transition temperatures and mechanical properties of modified glycidyl azide polymerLu, Ying-ying / Shu, Yuan-jie / Liu, Ning / Shu, Yao / Wang, Ke / Wu, Zong-kai / Wang, Xiao-chuan / Ding, Xiao-yong et al. | 2017
- 140
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Atomate: A high-level interface to generate, execute, and analyze computational materials science workflowsMathew, Kiran / Montoya, Joseph H. / Faghaninia, Alireza / Dwarakanath, Shyam / Aykol, Muratahan / Tang, Hanmei / Chu, Iek-heng / Smidt, Tess / Bocklund, Brandon / Horton, Matthew et al. | 2017
- 153
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A third-generation charge optimized many body (COMB3) potential for nitrogen-containing organic moleculesMartinez, Jackelyn / Liang, Tao / Sinnott, Susan B. / Phillpot, Simon R. / 梁涛 et al. | 2017
- 162
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Design of the P-surfaced shellular, an ultra-low density material with micro-architectureNguyen, Ban Dang / Han, Seung Chul / Jung, Yoon Chang / Kang, Kiju et al. | 2017
- 179
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Tunable electronic properties and optical properties of novel stanene/ZnO heterostructure: First-principles calculationCao, Hanxing / Zhou, Zhaobo / Zhou, Xiaolong / Cao, Jianchun et al. | 2017
- 185
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Strain engineering effect on surprising magnetic semiconducting behavior in zigzag arsenene nanoribbonsAbid, M. / Shoaib, Anwer / Aslam, Imran / Asim Farid, Muhammad et al. | 2017
- 191
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From atomistic structure to thermodynamics and mechanical properties of epoxy/clay nanocomposites: Investigation by molecular dynamics simulationsVo, Van Son / Nguyen, Vu-Hieu / Mahouche-Chergui, Samia / Carbonnier, Benjamin / Di Tommaso, Devis / Naili, Salah et al. | 2017
- 202
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Molecular dynamics simulation of the effects of affinity of functional groups and particle-size on the behavior of a graphene sheet in nanofluidCha, JinHyeok / Kyoung, Woomin et al. | 2017
- 209
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Ab initio investigation on the slip preference of 〈a〉-dislocations in hexagonal metals and alloysZhou, G. / Li, Y.J. / Wang, H. / Ye, L.H. / Xu, D.S. / Meng, C.G. / Yang, R. et al. | 2017
- 216
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Effects of morphology, tension and vibration on wettability of graphene: A molecular dynamics studyHuang, Chengpeng / Xu, Fei / Sun, Yu et al. | 2017
- 225
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Development and application of Ni-Ti and Ni-Al-Ti 2NN-MEAM interatomic potentials for Ni-base superalloysKim, Young-Kwang / Kim, Hong-Kyu / Jung, Woo-Sang / Lee, Byeong-Joo et al. | 2017
- 234
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Elastic constants and mechanical properties of PEDOT from first principles calculationsAgbaoye, R.O. / Adebambo, P.O. / Akinlami, J.O. / Afolabi, T.A. / Karazhanov, Smagul Zh. / Ceresoli, Davide / Adebayo, G.A. et al. | 2017
- 243
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First principles determination of static, dynamic and electronic properties of liquid Ti near meltingdel Rio, B.G. / Rodriguez, O. / González, L.E. / González, D.J. et al. | 2017
- 252
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Structure and electronic properties of perylene and coronene under pressure: First-principles calculationsFedorov, I.A. et al. | 2017
- 260
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Structural properties and energy analysis of ZrxCu92−xAl8 ternary metallic glassesZhao, Jingfeng / Liu, C.T. / Inoue, A. / Liaw, P.K. / Chen, Guang / Fan, Cang et al. | 2017
- 266
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Efficiency and fidelity of molecular simulations relevant to dislocation evolutionsShuang, Fei / Xiao, Pan / Ke, Fujiu / Bai, Yilong et al. | 2017
- 273
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Precipitation during cooling of 7XXX aluminum alloysPriya, Pikee / Johnson, David R. / Krane, Matthew J.M. et al. | 2017
- 285
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Phase-field simulations of thermomechanical behavior of MnNi shape memory alloys using finite element methodCui, Shushan / Wan, Jianfeng / Rong, Yonghua / Zhang, Jihua et al. | 2017
- 295
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Insights into the radiation behavior of Ln2TiO5 (Ln=La-Y) from defect energeticsLiu, Xiao / Yang, Dongyan / Liu, Chenguang / Liu, Huan / Ji, Shiyin / Mu, Pengcheng / Wu, Yiyuan / Li, Yuhong et al. | 2017
- 301
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Computational study of the impact of regeneration and unwanted recombination reactions of Ru(II) phenanthroline compounds used as sensitizers in dyes sensitized solar cellsAdeniyi, Adebayo A. / Ajibade, Peter A. et al. | 2017
- 313
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Tuning magnetic properties of Cr2M2C3T2 (M=Ti and V) using extensile strainYang, Jianhui / Luo, Xuepiao / Zhou, Xumeng / Zhang, Shaozheng / Liu, Jia / Xie, Yan / Lv, Liang / Chen, Liang et al. | 2017
- 320
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AQUAMI: An open source Python package and GUI for the automatic quantitative analysis of morphologically complex multiphase materialsStuckner, Joshua / Frei, Katherine / McCue, Ian / Demkowicz, Michael J. / Murayama, Mitsuhiro et al. | 2017
- 330
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Thermal rectification in partially hydrogenated graphene with grain boundary, a non-equilibrium molecular dynamics studyShavikloo, Masoumeh / Kimiagar, Salimeh et al. | 2017
- 335
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Theoretical study on hydrogen storage capacity of expanded h-BN systemsFu, Peng / Wang, Jing / Jia, Ran / Bibi, Shamsa / Eglitis, Roberts I. / Zhang, Hong-Xing et al. | 2017
- 341
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Regulate the polarity of phosphorene’s mechanical properties by oxidationLü, Tie-Yu / Feng, Hai / Zhang, Yufeng / Lu, Yuerui / Zheng, Jin-Cheng et al. | 2017
- 347
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Tetracyanobenzene-Al-graphene efficiency as an organic electrode material for Na-ion batteries: A theoretical approachMolaei, Masoumeh / Mousavi-Khoshdel, S. Morteza et al. | 2017
- 354
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Thermal transport across isotopic 28Si/mSi interfacesFrieling, Rafael / Bracht, Hartmut et al. | 2017
- 361
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Monolayer enhanced thermoelectric properties compared with bulk for BiTeBrGuo, San-Dong / Li, Hui-Chao et al. | 2017
- 368
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Intergranular fracture of tungsten containing phosphorus impurities: A first principles investigationOlsson, Pär A.T. / Blomqvist, Jakob et al. | 2017
- 379
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Design of fracture-resistant silicon structure with molecular dynamics simulationDas, Suvankar / Dutta, Amlan et al. | 2017
- 387
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New scheme for calculating the kinetic coefficients in CdTe based on first-principle wave functionMalyk, Orest / Syrotyuk, Stepan et al. | 2017
- 395
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Effective elastic constants of hexagonal array of soft fibersDrygaś, Piotr / Gluzman, Simon / Mityushev, Vladimir / Nawalaniec, Wojciech et al. | 2017
- 406
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Ab initio study of the likely orientation relationships of interphase and homophase interfaces in a two-phase HCP+BCC Mg-Li alloyMahjoub, Reza / Xu, Wanqiang / Laws, Kevin J. / Ferry, Michael et al. | 2017
- 412
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Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculationsLi, Yue / Dai, Jianhong / Song, Yan / Yang, Rui et al. | 2017
- 419
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First principles study on HenV clusters in α-Fe bulk and grain boundariesBai, Yongan / Shi, Jingyi / Peng, Lei / Wu, Xuebang / Li, Liuliu et al. | 2017
- IFC
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IFC| 2017