First principles study on mixed orthorhombic perovskite (English)
- New search for: Fang, Zhou
- New search for: Yi, Zhijun
- New search for: Fang, Zhou
- New search for: Yi, Zhijun
In:
Chemical Physics Letters
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687
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19-22
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2017
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ISSN:
- Article (Journal) / Electronic Resource
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Title:First principles study on mixed orthorhombic perovskite
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Contributors:Fang, Zhou ( author ) / Yi, Zhijun ( author )
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Published in:Chemical Physics Letters ; 687 ; 19-22
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Publisher:
- New search for: Elsevier B.V.
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Publication date:2017-08-28
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Size:4 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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Keywords:
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Source:
Table of contents – Volume 687
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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Phosphorus-doped graphene support to enhance electrocatalysis of methanol oxidation reaction on platinum nanoparticlesAn, Meichen / Du, Chunyu / Du, Lei / Sun, Yongrong / Wang, Yajing / Chen, Cheng / Han, Guokang / Yin, Geping / Gao, Yunzhi et al. | 2017
- 9
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Similarity law and critical properties in ionic systems.Desgranges, Caroline / Delhommelle, Jerome et al. | 2017
- 14
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Experimental study on an evaporation process to deposit MoO2 microflakesGuo, Yaohui / Zhao, Qiyi / Zhan, Yongjie / Xu, Xinlong / Xie, Yong et al. | 2017
- 19
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First principles study on mixed orthorhombic perovskiteFang, Zhou / Yi, Zhijun et al. | 2017
- 23
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Assessment of CCSD(T), MP2, and DFT methods for the calculations of structures and interaction energies of the peptide backbone with water moleculesKang, Nam Sook / Kang, Young Kee et al. | 2017
- 31
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An accurate prediction of the infrared spectra for Rg–CS2 (Rg=He, Ne, Ar) complexes in the ν1 + ν3 region of CS2 monomerLv, Jian / Wang, Hongli / Zheng, Limin / Yang, Dapeng / Zheng, Rui et al. | 2017
- 38
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An X-ray and computational study of liquid pentylammonium nitrateGontrani, Lorenzo / Leonelli, Francesca / Campetella, Marco et al. | 2017
- 44
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Effects of a common worldwide drink (Beer) on l-Phenylalanine and l-Tyrosine fibrillar assembliesBanik, Debasis / Banerjee, Pavel / Sabeehuddin, Ghazi / Sarkar, Nilmoni et al. | 2017
- 54
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Tuning electronic and magnetic properties in monolayer MoSe2 by metal adsorptionHuang, Songlei / Zhang, Quan / Liu, Shuai / Li, Hongping / Li, Changsheng / Meng, Jian / Tian, Yi et al. | 2017
- 60
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Theoretical study on steric deconjugation of poly(3-hexylthiophene) through brominationAndo, Hideo / Tanaka, Senku / Matsumoto, Kouichi / Nakao, Yoshihide et al. | 2017
- 66
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The computational analysis and modelling of substitution effects on hydrolysis of formanilides in acidic aqueous solutionsLukeš, Vladimír / Škorňa, Peter / Michalík, Martin / Klein, Erik et al. | 2017
- 73
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Theoretical and experimental approach on the molecular interactions of the DL-Alanine with an electrolytic environmentCantero-López, Plinio / Yañez-Osses, Osvaldo / Páez-Meza, Manuel Silvestre / López, Johana E. / Páez-Hernández, Dayán / Arratia-Pérez, Ramiro et al. | 2017
- 85
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Insight into the novel inhibition mechanism of apigenin to Pneumolysin by molecular modelingNiu, Xiaodi / Yang, Yanan / Song, Meng / Wang, Guizhen / Sun, Lin / Gao, Yawen / Wang, Hongsu et al. | 2017
- 91
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Dewetting kinetics of metallic liquid films: Competition between unbalanced Young’s force and dissolutive reactionLu, Gui / Lin, Lin / Hui, Sheng / Wang, Shuo-Lin / Wang, Xiao-Dong / Lee, Duu-Jong et al. | 2017
- 96
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Diffusion dynamics of nanoparticle and its coupling with polymers in polymer nanocompositesChen, Tao / Qian, Hu-Jun / Lu, Zhong-Yuan et al. | 2017
- 101
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Investigations of press-induced band gap changes in PbSLi, Wei / He, Qin-yu / Wang, Yin-zhen / Wang, Teng et al. | 2017
- 106
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Improved performance of CH3NH3PbBr3 perovskite solar cells utilizing PbI2 precursorsYang, Yang / Zhang, Taiyang / Tian, Hongxiang / Zhao, Zhiguo / Qin, Xiaojun / Wu, Junbo et al. | 2017
- 110
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Computational estimation of parity violation effects in a metal-organic framework containing DABCOMirzaeva, Irina V. / Kozlova, Svetlana G. et al. | 2017
- 116
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Symmetry-broken effects on electron momentum spectroscopy caused by adiabatic vibrationZhu, Yinghao / Ma, Xiaoguang / Lou, Wenhua / Wang, Meishan / Yang, Chuanlu et al. | 2017
- 125
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Observation of excited state absorption in the V-Cr Prussian blue analogueHedley, Luke / Horbury, Michael D. / Liedy, Florian / Johansson, J. Olof et al. | 2017
- 131
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Is there a generalized anomeric effect? Analyses from energy components and information-theoretic quantities from density functional reactivity theoryCao, Xiaofang / Liu, Shaoqian / Rong, Chunying / Lu, Tian / Liu, Shubin et al. | 2017
- 138
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A theoretical insight into CO2 sensing performance on the orthorhombic LaMnO3 (010) surfaceWang, Xiao-Feng / Ma, Wei / Song, Xue-Zhi / Hu, Ji-Fan et al. | 2017
- 143
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Synthesis of hierarchical porous flower-like ZnO-AlOOH structures and their applications in adsorption of Congo RedLei, Chunsheng / Pi, Meng / Zhou, Wen / Guo, Yingqing / Zhang, Fenge / Qin, Jiaqian et al. | 2017
- 152
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Preparation of plasmonic monolayer with Ag and Au nanoparticles for dye-sensitized solar cellsSong, Da Hyun / Kim, Hyun-Young / Kim, Ho-Sub / Suh, Jung Sang / Jun, Bong-Hyun / Rho, Won-Yeop et al. | 2017
- 158
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DFT study on the ionic cyclization mechanism of copolymers of acrylonitrile-itaconic acid: Direct or autocatalytic?Luo, Qiuhan / Shi, Zhijun / Li, Dingxiong / Zhu, Caizhen / Wang, Mingliang et al. | 2017
- 163
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Optimization of convergence criteria for fragmentation methodsSun, Zhaoxi / Zhu, Tong / Wang, Xiaohui / Mei, Ye / Zhang, John Z.H. et al. | 2017
- 171
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The low-lying states of AlC and GaC: Molecular constants, transition probabilities and radiative lifetimeFernandes, Gabriel F.S. / Pontes, Marcelo A.P. / de Oliveira, Marcos H. / Ferrão, Luiz F.A. / Machado, Francisco B.C. et al. | 2017
- 178
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A theoretical study of the formation of glycine via hydantoin intermediate in outer space environmentKayanuma, Megumi / Kidachi, Kaori / Shoji, Mitsuo / Komatsu, Yu / Sato, Akimasa / Shigeta, Yasuteru / Aikawa, Yuri / Umemura, Masayuki et al. | 2017
- 184
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Reactive molecular simulation on the calcium silicate hydrates/polyethylene glycol compositesZhou, Yang / Hou, Dongshuai / Jiang, Jinyang / She, Wei / Yu, Jiao et al. | 2017
- 188
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The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubesDabaghmanesh, Samira / Neek-Amal, Mehdi / Partoens, Bart / Neyts, Erik C. et al. | 2017
- 194
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Obtaining time-dependent multi-dimensional dividing surfaces using Lagrangian descriptorsFeldmaier, Matthias / Junginger, Andrej / Main, Jörg / Wunner, Günter / Hernandez, Rigoberto et al. | 2017
- 200
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Dynamic evolutions of electron properties: A theoretical study for condensed-phase β-HMX under shock loadingHe, Zheng-Hua / Chen, Jun / Wu, Qiang / Ji, Guang-Fu et al. | 2017
- 205
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A cost- and time-saving strategy of spraying TiO2 self-cleaning coatings in tubular substrates by air cold plasmaZhang, Lujie / Yu, Shuang / Wang, Kaile / Zhang, Jue / Fang, Jing et al. | 2017
- 209
-
Assorted interactions of amino acids prevailing in aqueous vitamin C solutions probed by physicochemical and ab-initio contrivancesDas, Koyeli / Roy, Milan Chandra / Rajbanshi, Biplab / Roy, Mahendra Nath et al. | 2017
- 222
-
Cyclodextrin-carbon nanotube composites for fluorescent detection of cholesterolGilbert, Simeon / Jeong, Hae Kyung / Dowben, P.A. et al. | 2017
- 227
-
Partition functions of thermally dissociating diatomic molecules and related momentum problemBuchowiecki, Marcin et al. | 2017
- 233
-
Magnetic, electrochemical and thermoelectric properties ofAssadi, M.H.N. / Li, S. / Zheng, R.K. / Ringer, S.P. / Yu, A.B. et al. | 2017
- 238
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Morphology controllable time-dependent CoSnanoparticle thin films as efficient counterelectrodeforquantumdot-sensitizedsolarcellsReddy, Araveeti Eswar / Rao, S. Srinivasa / Gopi, Chandu V.V.M. / Anitha, Tarugu / Thulasi-Varma, Chebrolu Venkata / Punnoose, Dinah / Kim, Hee-Je et al. | 2017
- 244
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Cu- and Fe-hexacyanoferrate as cathode materials for Potassium ion battery: A First-principles studyTargholi, Ehsan / Mousavi-Khoshdel, S. Morteza / Rahmanifara, Mohmmadsafi / Yahya, M.Z.A. et al. | 2017
- 250
-
Theoretical study of isostructural compounds MTe2 (M=Ni, Pd and Pt) on structure and thermodynamic properties under high pressuresLei, Jin-Qiao / Liu, Ke / Huang, Sha / Mao, Xiao-Chun / Hou, Bao-Sen / Tan, Jiao / Zhou, Xiao-Lin et al. | 2017
- 258
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Solvent control of the morphology of the hole transport layer for high-performance perovskite solar cellsXie, Xiaoyin / Liu, Guanchen / Chen, Li / Li, Shuangcui / Liu, Zhihai et al. | 2017
- 264
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Effect of the additives on clouding behavior and thermodynamics of coenzyme Q10-Kolliphor HS15 micelle aqueous solutionsHu, Li / Zhang, Jing / Zhu, Chao / Pan, Hong-chun / Liu, Hong et al. | 2017
- 270
-
Thermal characterization assessment of rigid and flexible water models in a nanogap using molecular dynamicsAkıner, Tolga / Mason, Jeremy / Ertürk, Hakan et al. | 2017
- 276
-
Mechanistic and kinetic study on the reaction of methylperoxyl radical with atomic hydrogenZhang, Yunju / Song, Ruojing / Sun, Yuxi / Sun, Jingyu / Tang, Yizhen / Liu, Yong-guo / Wang, Rongshun et al. | 2017
- 284
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A measurement of the photoionization cross section of CH2Cl via photofragment translational spectroscopy of dichloromethaneScrape, Preston G. / Xu, Rosalind J. / Adams, Jonathan D. / Lee, Shih-Huang / Butler, Laurie J. et al. | 2017
- 290
-
A DFT study on catalytic epoxidation of ethylene over Ti-doped graphene nanoflake in the presence of NO moleculesEsrafili, Mehdi D. / Saeidi, Nasibeh / Dinparast, Leila et al. | 2017
- 297
-
Reaction kinetics of (CF3)2CFCN with OH radicals as a function of temperature (278–358K): A good replacement for greenhouse SF6?Blázquez, Sergio / Antiñolo, María / Nielsen, Ole J. / Albaladejo, José / Jiménez, Elena et al. | 2017
- 303
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Graphene-laminated architectures obtained by chemical vapor deposition: From graphene to graphiteKitayama, Hiroki / Shimizu, Kengo / Ohba, Tomonori et al. | 2017
- 307
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Boron nitride nanotubes grown on stainless steel from a mixture of diboron trioxide and boronE, Songfeng / Long, Xiaoyang / Li, Chaowei / Geng, Renjie / Han, Dongbo / Lu, Weibang / Yao, Yagang et al. | 2017
- 312
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Click polymerization and characterization of TiO2 nanoparticles to one-dimensional nanochainsXia, Ru / Ruan, Zheng / Zhang, Yujiao / Zhu, Hui / Cao, Ming / Chen, Peng / Miao, Jibin / Qian, Jiasheng et al. | 2017
- 317
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Fabrication of nickel phthalocyanine free-standing film on ionic liquid surface and photoelectrical responseXiao, Yan / Zhang, Miao-Rong / Li, Jia-Jia / Pan, Ge-Bo et al. | 2017
- 322
-
Various complexity measures in confined hydrogen atomMajumdar, Sangita / Mukherjee, Neetik / Roy, Amlan K. et al. | 2017
- 330
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The reactivity of C(1D) with oxygen bearing molecules NO and O2 at low temperatureNuñez-Reyes, Dianailys / Hickson, Kevin M. et al. | 2017
- IFC
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Editorial Board| 2017
- iii
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Contents| 2017