Conformational equilibrium and internal dynamics in the iso-propanol–water dimer (English)
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- New search for: Evangelisti, Luca
- New search for: Gou, Qian
- New search for: Feng, Gang
- New search for: Caminati, Walther
- New search for: Mead, Griffin J.
- New search for: Finneran, Ian A.
- New search for: Carroll, P. Brandon
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In:
Physical Chemistry Chemical Physics
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19
, 1
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568-573
;
2016
- Article (Journal) / Electronic Resource
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Title:Conformational equilibrium and internal dynamics in the iso-propanol–water dimer
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Contributors:Evangelisti, Luca ( author ) / Gou, Qian ( author ) / Feng, Gang ( author ) / Caminati, Walther ( author ) / Mead, Griffin J. ( author ) / Finneran, Ian A. ( author ) / Carroll, P. Brandon ( author ) / Blake, Geoffrey A. ( author )
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Published in:Physical Chemistry Chemical Physics ; 19, 1 ; 568-573
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2016-12-21
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Size:6 pages
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ISSN:
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Coden:
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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 19, Issue 1
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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Front cover| 2016
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Inside front cover| 2016
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Contents list| 2016
- 28
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Electrode–particle impacts: a users guideSokolov, Stanislav V. / Eloul, Shaltiel / Kätelhön, Enno / Batchelor-McAuley, Christopher / Compton, Richard G. et al. | 2016
- 44
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Uniform and perfectly linear current–voltage characteristics of nitrogen-doped armchair graphene nanoribbons for nanowiresLiu, Lingling / Li, Xiao-Fei / Yan, Qing / Li, Qin-Kun / Zhang, Xiang-Hua / Deng, Mingsen / Qiu, Qi / Luo, Yi et al. | 2016
- 49
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Do primary carriers of both positive charge and unpaired electron spin exist in irradiated propylene carbonate?Borovkov, V. I. et al. | 2016
- 54
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Nanostructure of the H-terminated p-Si(111)/ionic liquid interface and the effect of added lithium saltHoffmann, Viktor / Lahiri, Abhishek / Borisenko, Natalia / Carstens, Timo / Pulletikurthi, Giridhar / Borodin, Andriy / Atkin, Rob / Endres, Frank et al. | 2016
- 59
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Synthesis, crystal structure and phase transition of a Xe–N2 compound at high pressure: experimental indication of orbital interaction between xenon and nitrogenNiwa, K. / Matsuzaki, F. / Hasegawa, M. et al. | 2016
- 64
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Exploring nanoparticle porosity using nano-impacts: platinum nanoparticle aggregatesJiao, Xue / Sokolov, Stanislav V. / Tanner, Eden E. L. / Young, Neil P. / Compton, Richard G. et al. | 2016
- 69
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Towards improved halogenated BODIPY photosensitizers: clues on structural designs and heavy atom substitution patternsSánchez-Arroyo, Antonio J. / Palao, Eduardo / Agarrabeitia, Antonia R. / Ortiz, María J. / García-Fresnadillo, David et al. | 2016
- 73
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Determination of the thermal, oxidative and photochemical degradation rates of scintillator liquid by fluorescence EEM spectroscopyAndrews, N. L. P. / Fan, J. Z. / Forward, R. L. / Chen, M. C. / Loock, H.-P. et al. | 2016
- 74
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Chaotic variations of electrical conductance in powdered Pd correlating with oscillatory sorption of D2Lalik, E et al. | 2017
- 79
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Effect of chirality on monoacylglycerol ester monolayer characteristics: 3-monostearoyl-sn-glycerolVollhardt, D et al. | 2017
- 82
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Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulationsHellström, Matti / Behler, Jörg et al. | 2016
- 97
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Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehydeRomero-Montalvo, Eduardo / Guevara-Vela, José Manuel / Costales, Aurora / Pendás, Ángel Martín / Rocha-Rinza, Tomá et al. | 2016
- 108
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Photosensitive microgels containing azobenzene surfactants of different chargesSchimka, Selina / Lomadze, Nino / Rabe, Maren / Kopyshev, Alexey / Lehmann, Maren / von Klitzing, Regine / Rumyantsev, Artem M. / Kramarenko, Elena Yu. / Santer, Svetlana et al. | 2016
- 118
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Assembly of 1D nanofibers into a 2D bi-layered composite nanofibrous film with different functionalities at the two layers via layer-by-layer electrospinningWang, Zijiao / Ma, Qianli / Dong, Xiangting / Li, Dan / Xi, Xue / Yu, Wensheng / Wang, Jinxian / Liu, Guixia et al. | 2016
- 127
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The structure and volume phase transition behavior of poly(N-vinylcaprolactam)-based hybrid microgels containing carbon nanodotsSun, Wenhui / Wu, Peiyi et al. | 2016
- 135
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Self-assembling, reactivity and molecular dynamics of fullerenol nanoparticlesVraneš, Milan / Borišev, Ivana / Tot, Aleksandar / Armaković, Stevan / Armaković, Sanja / Jović, Danica / Gadžurić, Slobodan / Djordjevic, Aleksandar et al. | 2016
- 145
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Photo-catalyzed surface hydrolysis of iridium(iii) ions on semiconductors: a facile method for the preparation of semiconductor/IrOx composite photoanodes toward oxygen evolution reactionWu, Qingyong / Xu, Di / Xue, Ning / Liu, Tengyi / Xiang, Min / Diao, Peng et al. | 2016
- 155
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A computational study of self-assembled hexapeptide inhibitors against amyloid-β (Aβ) aggregationQiao, Yuan / Zhang, Mingzhen / Liang, Ya'nan / Zheng, Jie / Liang, Guizhao et al. | 2016
- 155
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A computational study of self-assembled hexapeptide inhibitors against amyloid-b (Ab) aggregationQiao, Y. / Zhang, M. / Liang, Y. n. / Zheng, J. / Liang, G. et al. | 2017
- 167
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Electrolytes at interfaces: accessing the first nanometers using X-ray standing wavesben Jabrallah, Soumaya / Malloggi, Florent / Belloni, Luc / Girard, Luc / Novikov, Dmitri / Mocuta, Cristian / Thiaudière, Dominique / Daillant, Jean et al. | 2016
- 175
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Development of a novel carbon-coating strategy for producing core–shell structured carbon coated LiFePO4 for an improved Li-ion battery performancePratheeksha, Parakandy Muzhikara / Mohan, Erabhoina Hari / Sarada, Bulusu Venkata / Ramakrishna, Mantripragada / Hembram, Kalyan / Srinivas, Pulakhandam Veera Venkata / Daniel, Paul Joseph / Rao, Tata Narasinga / Anandan, Srinivasan et al. | 2016
- 189
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Comparative experimental and theoretical study of the rotational excitation of CO by collision with ortho- and para-D2 moleculesStoecklin, T. / Faure, A. / Jankowski, P. / Chefdeville, S. / Bergeat, A. / Naulin, C. / Morales, S. B. / Costes, M. et al. | 2016
- 196
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CO oxidation by the atomic oxygen on silver clusters: structurally dependent mechanisms generating free or chemically bonded CO2Cao, Xizi / Chen, Mengyi / Ma, Jun / Yin, Baoqi / Xing, Xiaopeng et al. | 2016
- 204
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A butterfly motion of formic acid and cyclobutanone in the 1 : 1 hydrogen bonded molecular clusterEvangelisti, Luca / Spada, Lorenzo / Li, Weixing / Blanco, Susana / López, Juan Carlo / Lesarri, Alberto / Grabow, Jens-Uwe / Caminati, Walther et al. | 2016
- 210
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Correlation of dielectric, electrical and magnetic properties near the magnetic phase transition temperature of cobalt zinc ferritePradhan, Dhiren K. / Kumari, Shalini / Puli, Venkata S. / Das, Proloy T. / Pradhan, Dillip K. / Kumar, Ashok / Scott, J. F. / Katiyar, Ram S. et al. | 2016
- 219
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Hydration and self-aggregation of a neutral cosolute from dielectric relaxation spectroscopy and MD simulations: the case of 1,3-dimethylureaAgieienko, Vira / Horinek, Dominik / Buchner, Richard et al. | 2016
- 231
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Understanding dispersive charge-transport in crystalline organic-semiconductorsYavuz, Ilhan / Lopez, Steven A. et al. | 2016
- 237
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Size-controlled growth and antibacterial mechanism for Cu:C nanocomposite thin filmsJavid, Amjed / Kumar, Manish / Yoon, Seokyoung / Lee, Jung Heon / Han, Jeon Geon et al. | 2016
- 245
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Improving the charge carrier transport of organic solar cells by incorporating a deep energy level moleculeLiu, Chunyu / Li, Zhiqi / Zhang, Zhihui / Zhang, Xinyuan / Shen, Liang / Guo, Wenbin / Zhang, Liu / Long, Yongbing / Ruan, Shengping et al. | 2016
- 251
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Enhanced visible light photocatalysis over Pt-loaded Bi2O3: an insight into its photogenerated charge separation, transfer and captureYang, Kailun / Li, Jia / Peng, Yang / Lin, Jun et al. | 2016
- 258
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Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulationsBejagam, Karteek K. / Remsing, Richard C. / Klein, Michael L. / Balasubramanian, Sundaram et al. | 2016
- 267
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Adsorption and diffusion of lithium in a graphene/blue-phosphorus heterostructure and the effect of an external electric fieldFan, Kaimin / Tang, Jing / Wu, Shiyun / Yang, Chengfu / Hao, Jiabo et al. | 2016
- 276
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An optimized charge penetration model for use with the AMOEBA force fieldRackers, Joshua A. / Wang, Qiantao / Liu, Chengwen / Piquemal, Jean-Philip / Ren, Pengyu / Ponder, Jay W. et al. | 2016
- 292
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Energy transduction and signal averaging of fluctuating electric fields by a single protein ion channelVerdia-Baguena, C. / Gomez, V. / Cervera, J. / Ramirez, P. / Mafe, S. et al. | 2016
- 297
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Direct measurements of ionic liquid layering at a single mica–liquid interface and in nano-films between two mica–liquid interfacesGriffin, Lucy R. / Browning, Kathryn L. / Clarke, Stuart M. / Smith, Alexander M. / Perkin, Susan / Skoda, M. W. A. / Norman, Sarah E. et al. | 2016
- 305
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The premolten layer of ice next to a hydrophilic solid surface: correlating adhesion with molecular propertiesLiljeblad, Jonathan F. D. / Furó, István / Tyrode, Eric C. et al. | 2016
- 318
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Hydrogen-bond dynamics at the bio–water interface in hydrated proteins: a molecular-dynamics studyNandi, Prithwish K. / English, Niall J. / Futera, Zdenek / Benedetto, Antonio et al. | 2016
- 330
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CeO2-modified α-MoO3 nanorods as a synergistic support for Pt nanoparticles with enhanced COads tolerance during methanol oxidationLiu, Yanying / Liu, Chuntao / Yu, Xuefeng / Osgood, Hannah / Wu, Gang et al. | 2016
- 330
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CeO2-modified a-MoO3 nanorods as a synergistic support for Pt nanoparticles with enhanced COads tolerance during methanol oxidationLiu, Y. / Liu, C. / Yu, X. / Osgood, H. / Wu, G. et al. | 2017
- 340
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Pathological levels of glucosylceramide change the biophysical properties of artificial and cell membranesVarela, Ana R. P. / Ventura, Ana E. / Carreira, Ana C. / Fedorov, Aleksander / Futerman, Anthony H. / Prieto, Manuel / Silva, Liana C. et al. | 2016
- 347
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A QM/MM study of the reaction mechanism of human β-ketoacyl reductaseMedina, Fabiola E. / Neves, Rui P. P. / Ramos, Maria J. / Fernandes, Pedro A. et al. | 2016
- 347
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A QM/MM study of the reaction mechanism of human b-ketoacyl reductaseMedina, F. / Neves, R. P. / Ramos, M. / Fernandes, P. et al. | 2017
- 356
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VUV photochemistry of the H2O⋯CO complex in noble-gas matrices: formation of the OH⋯CO complex and the HOCO radicalRyazantsev, Sergey V. / Duarte, Luí / Feldman, Vladimir I. / Khriachtchev, Leonid et al. | 2016
- 366
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Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvationDi Remigio, Roberto et al. | 2017
- 380
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Diffusive dynamics of polymer chains in an array of nanopostsYe, Yi / Du, Zhongjie / Tian, Ming / Zhang, Liqun / Mi, Jianguo et al. | 2016
- 388
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Drop coating deposition of a liposome suspension on surfaces with different wettabilities: “coffee ring” formation and suspension preconcentrationKočišová, Eva / Petr, Martin / Šípová, Hana / Kylián, Ondřej / Procházka, Marek et al. | 2016
- 394
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Dehydro-oxazole, thiazole and imidazole radicals: insights into the electronic structure, stability and reactivity aspectsMukhopadhyay, Anamika / Jacob, Lilit / Venkataramani, Sugumar et al. | 2016
- 408
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A heat capacity model of T3/2 dependence for quantum dotsRoslee, Amirul Edham / Muzakir, Saifful Kamaluddin / Ismail, Jamil / Yusoff, Mashitah M. / Jose, Rajan et al. | 2016
- 419
-
An atlas of endohedral Sc2S cluster fullerenesGan, Li-Hua / Wu, Rui / Tian, Jian-Lei / Fowler, Patrick W. et al. | 2016
- 426
-
Influence of p-conjugation structural changes on intramolecular charge transfer and photoinduced electron transfer in donor-p-acceptor dyadsKim, S. Y. / Cho, Y. J. / Lee, A. R. / Son, H. j. / Han, W. S. / Cho, D. / Kang, S. et al. | 2017
- 426
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Influence of π-conjugation structural changes on intramolecular charge transfer and photoinduced electron transfer in donor–π–acceptor dyadsKim, So-Yoen / Cho, Yang-Jin / Lee, Ah-Rang / Son, Ho-jin / Han, Won-Sik / Cho, Dae Won / Kang, Sang Ook et al. | 2016
- 436
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Pursuing reliable thermal analysis techniques for energetic materials: decomposition kinetics and thermal stability of dihydroxylammonium 5,5prime-bistetrazole-1,1prime-diolate (TKX-50)Muravyev, N. / Monogarov, K. / Asachenko, A. / Nechaev, M. / Ananyev, I. / Fomenkov, I. / Kiselev, V. / Pivkina, A. et al. | 2017
- 436
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Pursuing reliable thermal analysis techniques for energetic materials: decomposition kinetics and thermal stability of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50)Muravyev, Nikita V. / Monogarov, Konstantin A. / Asachenko, Andrey F. / Nechaev, Mikhail S. / Ananyev, Ivan V. / Fomenkov, Igor V. / Kiselev, Vitaly G. / Pivkina, Alla N. et al. | 2016
- 450
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Non-scaling behavior of electroosmotic flow in voltage-gated nanoporesLian, Cheng / Gallegos, Alejandro / Liu, Honglai / Wu, Jianzhong et al. | 2016
- 458
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Spectral pointillism of enhanced Raman scattering for accessing structural and conformational information on single proteinClément, Jean-Emmanuel / Leray, Aymeric / Bouhelier, Alexandre / Finot, Eric et al. | 2016
- 467
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Phase specific dispersion of functional nanoparticles in soft nanocomposites resulting in enhanced electromagnetic screening ability dominated by absorptionMenon, Aishwarya V. / Madras, Giridhar / Bose, Suryasarathi et al. | 2016
- 480
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An experimental and theoretical investigation of the C(1D) + D2 reactionHickson, Kevin M. / Suleimanov, Yury V. et al. | 2016
- 487
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An efficient 2D 11B–11B solid-state NMR spectroscopy strategy for monitoring covalent self-assembly of boronic acid-derived compounds: the transformation and unique architecture of bortezomib molecules in the solid stateBrus, J. / Czernek, J. / Urbanova, M. / Kobera, L. / Jegorov, A. et al. | 2016
- 496
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Regarding the torsional flexibility of the dihydrolipoic acid's pharmacophore: 1,3-propanedithiolVigorito, Annalisa / Calabrese, Camilla / Paltanin, Ettore / Melandri, Sonia / Maris, Assimo et al. | 2016
- 503
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Mechanism for the enhanced oxygen reduction reaction of La0.6Sr0.4Co0.2Fe0.8O3−δ by strontium carbonateLi, Mei / Sun, Zhongti / Yang, Wenqiang / Hong, Tao / Zhu, Zhesheng / Zhang, Yanxiang / Wu, Xiaojun / Xia, Changrong et al. | 2016
- 503
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Mechanism for the enhanced oxygen reduction reaction of La0.6Sr0.4Co0.2Fe0.8O3-d by strontium carbonateLi, M. / Sun, Z. / Yang, W. / Hong, T. / Zhu, Z. / Zhang, Y. / Wu, X. / Xia, C. et al. | 2017
- 510
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The conformational landscape of 2-(4-fluoro-phenyl)-ethylamine: consequences of fluorine substitution at the para positionShachar, Afik / Mayorkas, Nitzan / Sachs, Hanan / Bar, Ilana et al. | 2016
- 523
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An improved model of homogeneous nucleation for high supersaturation conditions: aluminum vaporSavel'ev, A. M. / Starik, A. M. et al. | 2016
- 539
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The intramolecular H-bonding effect on the growth and stability of Schiff-base surface covalent organic frameworksMo, Yi-Ping / Liu, Xuan-He / Sun, Bing / Yan, Hui-Juan / Wang, Dong / Wan, Li-Jun et al. | 2016
- 544
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Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithmHsu, Po-Jen / Ho, Kun-Lin / Lin, Sheng-Hsien / Kuo, Jer-Lai et al. | 2016
- 557
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Designing hierarchical hollow nanostructures of Cu2MoS4 for improved hydrogen evolution reactionZhang, Ke / Zheng, Yongli / Lin, Yunxiang / Wang, Changda / Liu, Hengjie / Liu, Daobin / Wu, Chuanqiang / Chen, Shuangming / Chen, Yanxia / Song, Li et al. | 2016
- 562
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Enzyme-immobilized clay nanotube–chitosan membranes with sustainable biocatalytic activitiesSun, Jiajia / Yendluri, Raghuvara / Liu, Kai / Guo, Ying / Lvov, Yuri / Yan, Xuehai et al. | 2016
- 568
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Conformational equilibrium and internal dynamics in the iso-propanol–water dimerEvangelisti, Luca / Gou, Qian / Feng, Gang / Caminati, Walther / Mead, Griffin J. / Finneran, Ian A. / Carroll, P. Brandon / Blake, Geoffrey A. et al. | 2016
- 574
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Solvation behavior of carbonate-based electrolytes in sodium ion batteriesCresce, Arthur V. / Russell, Selena M. / Borodin, Oleg / Allen, Joshua A. / Schroeder, Marshall A. / Dai, Michael / Peng, Jing / Gobet, Mallory P. / Greenbaum, Steven G. / Rogers, Reginald E. et al. | 2016
- 587
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Proton conduction mechanisms in the phosphoric acid–water system (H4P2O7–H3PO4·2H2O): a 1H, 31P and 17O PFG-NMR and conductivity studyMelchior, Jan-Patrick / Kreuer, Klaus-Dieter / Maier, Joachim et al. | 2016
- 601
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Why do proton conducting polybenzimidazole phosphoric acid membranes perform well in high-temperature PEM fuel cells?Melchior, Jan-Patrick / Majer, Günter / Kreuer, Klaus-Dieter et al. | 2016
- 613
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A systematic study of 25Mg NMR in paramagnetic transition metal oxides: applications to Mg-ion battery materialsLee, Jeongjae / Seymour, Ieuan D. / Pell, Andrew J. / Dutton, Siân E. / Grey, Clare P. et al. | 2016
- 626
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Infrared dynamics study of thermally treated perfluoroimide acid proton exchange membranesPuskar, L. / Ritter, E. / Schade, U. / Yandrasits, M. / Hamrock, S. J. / Schaberg, M. / Aziz, E. F. et al. | 2016
- 636
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Trapping of gaseous pollutants on defective N-doped grapheneGhosh, Dibyajyoti / Pati, Swapan K. et al. | 2016
- 644
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Reactive–convective dissolution in a porous medium: the storage of carbon dioxide in saline aquifersGhoshal, Parama / Kim, Min Chan / Cardoso, Silvana S. S. et al. | 2016
- 656
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Investigating the behavior of various cocatalysts on LaTaON2 photoanode for visible light water splittingSi, Wenping / Pergolesi, Daniele / Haydous, Fatima / Fluri, Aline / Wokaun, Alexander / Lippert, Thoma et al. | 2016
- 663
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Straintronics in two-dimensional in-plane heterostructures of transition-metal dichalcogenidesWei, Wei / Dai, Ying / Huang, Baibiao et al. | 2016
- 673
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Reversible ultrafast spin switching on Ni@B80 endohedral fullereneLi, Chun / Liu, Jing / Lefkidis, Georgio / Hübner, Wolfgang et al. | 2016
- 681
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Impact of position and number of boron atom substitution on hydrogen uptake capacity of Li-decorated pentaleneTavhare, Priyanka / Deshmukh, Amol / Chaudhari, Ajay et al. | 2016
- 695
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Effect of ferrous ion concentration on the kinetics of radiation-induced iron-oxide nanoparticle formation and growthSutherland, T. I. / Sparks, C. J. / Joseph, J. M. / Wang, Z. / Whitaker, G. / Sham, T. K. / Wren, J. C. et al. | 2016
- 709
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Highly efficient polymer solar cells by step-by-step optimizing donor molecular packing and acceptor redistributionSun, Qianqian / Zhang, Fujun / An, Qiaoshi / Zhang, Miao / Wang, Jian / Zhang, Jian et al. | 2016
- 711
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Partitioning of caffeine in lipid bilayers reduces membrane fluidity and increases membrane thicknessKhondker, Adree et al. | 2017
- 717
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Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effectsBurnham, Christian J. / Futera, Zdenek / English, Niall J. et al. | 2016
- 724
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CH3NH3PbI3 films prepared by combining 1- and 2-step deposition: how crystal growth conditions affect propertiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00471kMokhtar, Muhamad Z et al. | 2017
- 725
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Vacancy-induced MnO6 distortion and its impacts on structural transition of Li2MnO3Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08441aGao, Yurui et al. | 2017
- 727
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Stabilization of carbocations CH3+, C2H5+, i-C3H7+, tert-Bu+, and cyclo-pentyl+ in solid phases: experimental data versus calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06839aStoyanov, Evgenii S et al. | 2017
- 728
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Simulations and spectra of water in CO matricesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08248cEscribano, Rafael et al. | 2017
- 729
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Intramolecular cation–π interactions in protonated phenylalanine derivativesFu, Weiqiang / Carr, Patrick J. J. / Lecours, Michael J. / Burt, Michael / Marta, Rick A. / Steinmetz, Vincent / Fillion, Eric / McMahon, Terrance B. / Hopkins, W. Scott et al. | 2016
- 729
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Intramolecular cation-p interactions in protonated phenylalanine derivativesFu, W. / Carr, P. J. / Lecours, M. / Burt, M. / Marta, R. / Steinmetz, V. / Fillion, E. / McMahon, T. / Hopkins, W. S. et al. | 2017
- 732
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Tuning the band gap and polarization of BaSnO3/SrSnO3 superlattices for photovoltaic applicationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06042kZhang, Yajun et al. | 2017
- 735
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Atmospheric chemistry of Z- and E-CF3CH&z.dbd;CHCF3Østerstrøm, Freja F. / Andersen, Simone Thirstrup / Sølling, Theis I. / Nielsen, Ole John / Sulbaek Andersen, Mads P. et al. | 2016
- 737
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Adsorption dynamics of molecular nitrogen at an Fe(111) surfaceNosir, M. A et al. | 2017
- 737
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Study of the role of oxygen vacancies as active sites in reduced graphene oxide-modified TiO2Electronic supplementary information (ESI) available: Raman spectra; the average crystallite sizes of TiO2 nanoparticles in the samples; liquid-phase photocatalytic activity test of RGO/TiO2-OV composites and RGO/TiO2 composites toward degradation of HCHO; surface area and SEM images of blank-TiO2-OV, blank-TiO2, 5% RGO/TiO2, and 5% RGO/TiO2-OV. See DOI: 10.1039/c7cp00630fZhang, Yanhui et al. | 2017
- 738
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Interfacial water effect on cooperativity and signal communication in Scapharca dimeric hemoglobinElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00280gSheu, Sheh-Yi et al. | 2017
- 739
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Spin relaxation studies of Li+ ion dynamics in polymer gel electrolytesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08756fBrinkkötter, M et al. | 2017
- 741
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Two-bead polarizable water models combined with a two-bead multipole force field (TMFF) for coarse-grained simulation of proteinsLi, Min et al. | 2017
- 742
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Gas-phase vs. material-kinetic limits on the redox response of nonstoichiometric oxidesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00449dJi, Ho-Il et al. | 2017
- 751
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A driving force for polypeptide and protein collapseMerlino, Antonello / Pontillo, Nicola / Graziano, Giuseppe et al. | 2016
- 754
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Adsorption behaviors and vibrational spectra of hydrogen peroxide molecules at quartz/water interfacesLv, Yeqing et al. | 2017
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Local environment inside a novel aromatic micelle investigated by steady-state and femtosecond fluorescence spectroscopy of an encapsulated solvatochromic probeSartin, Matthew M. / Kondo, Kei / Yoshizawa, Michito / Takeuchi, Satoshi / Tahara, Tahei et al. | 2016
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Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT studyBatalovi, K et al. | 2017
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Kinetics of the reversible inclusion of flavopereirine in cucurbit[7]urilMiskolczy, Zsombor / Biczók, László / Jablonkai, István et al. | 2016
- 772
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Analysis of charging-induced structural damage in electrochemical systemsYang, Fuqian et al. | 2017
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Oxygen vacancies at the Au/SrTiO3(001) interface: stabilities, electronic properties and effect on photocatalysisMa, Xiangchao / Dai, Ying / Li, Mengmeng / Huang, Baibiao et al. | 2016
- 778
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High chloride content calcium silicate glassesElectronic supplementary information (ESI) available: Characteristic temperatures of glass frits (Table S1), the XRD pattern of the as-quenched glass GCl 0.0 (Fig. S1), DSC traces for the glass frits of CaCl2 containing glasses with annotations with the characteristic temperatures (Fig. S2), the FTIR spectrum of the as-quenched GCl 0.0 (Fig. S3), the FTIR spectra of the as-quenched glasses (Fig. S4), the XRD patterns of the GCl glass series upon heat treatment (Fig. S5-S7), and the XRD patterns of the glass precipitates with 0 and 3.1 mol% CaCl2 collected after 3 days of immersion in Tris (Fig. S8). See DOI: 10.1039/c6cp07905aChen, Xiaojing et al. | 2017
- 782
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The role of the binding salt sodium salicylate in semidilute ionic cetylpyridinium chloride micellar solutions: a rheological and scattering studyGaudino, D. / Pasquino, R. / Stellbrink, J. / Szekely, N. / Krutyeva, M. / Radulescu, A. / Pyckhout-Hintzen, W. / Grizzuti, N. et al. | 2016
- 786
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Proton transfer dynamics dictate quinone speciation at lipid-modified electrodesElectronic supplementary information (ESI) available: Additional information including synthesis procedures and further electrochemical characterization data as discussed in the text. See DOI: 10.1039/c6cp07586jTse, Edmund C. M et al. | 2017
- 791
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On the role of charge transfer in halogen bondingŘezáč, Jan / de la Lande, Aurélien et al. | 2016
- 804
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DNA ionogel: Structure and self-assemblyPandey, Pankaj Kumar / Rawat, Kamla / Aswal, V. K. / Kohlbrecher, J. / Bohidar, H. B. et al. | 2016
- 813
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Principal molecular axis and transition dipole moment orientations in liquid crystal systems: an assessment based on studies of guest anthraquinone dyes in a nematic hostSims, Mark T. / Abbott, Laurence C. / Cowling, Stephen J. / Goodby, John W. / Moore, John N. et al. | 2016
- 828
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Correlation of annealing time with crystal structure, composition, and electronic properties of CH3NH3PbI3−xClx mixed-halide perovskite filmsRalaiarisoa, Maryline / Busby, Yan / Frisch, Johanne / Salzmann, Ingo / Pireaux, Jean-Jacque / Koch, Norbert et al. | 2016
- 837
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Sheet-like and truncated-dodecahedron-like AgI structures via a surfactant-assisted protocol and their morphology-dependent photocatalytic performanceDan Xiao, / Geng, Guangwei / Chen, Penglei / Li, Tiesheng / Liu, Minghua et al. | 2016
- 846
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Molecular dynamics simulation of the structure and interfacial free energy barriers of mixtures of ionic liquids and divalent salts near a graphene wallGómez-González, Víctor / Docampo-Álvarez, Borja / Méndez-Morales, Trinidad / Cabeza, Oscar / Ivaništšev, Vladislav B. / Fedorov, Maxim V. / Gallego, Luis J. / Varela, Luis M. et al. | 2016
- 854
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Non-collinear ferromagnetic short range order in MgO decked multi-layered grapheneSreenivasulu, Kummari V. / Rotte, Naresh K. / Srikanth, Vadali V. S. S. / Kaul, Sharika Nandan et al. | 2016
- 863
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Conformational adjustment for high-pressure glass formation of 1-alkyl-3-methylimidazolium tetrafluoroborateTakekiyo, Takahiro / Koyama, Yoshihiro / Shigemi, Machiko / Matsuishi, Kiyoto / Abe, Hiroshi / Hamaya, Nozomu / Yoshimura, Yukihiro et al. | 2016
- 871
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The effect of gme topology on multicomponent adsorption in zeolitic imidazolate frameworksGotzias, Anastasio et al. | 2016
- 878
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Probing helical transitions in a DNA duplexChakraborty, Debayan / Wales, David J. et al. | 2016
- 893
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Correction: Modeling the surface chemistry of biomass model compounds on oxygen-covered Rh(100)Caglar, B. / Niemantsverdriet, J. W. (Hans) / Weststrate, C. J. (Kees-Jan) et al. | 2016
- 895
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Inside back cover| 2016
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Back cover| 2016
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An integrated perspective on RNA aptamer ligand-recognition models: clearing muddy watersMcCluskey, K et al. | 2017
- 6933
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The role of charge transfer in the stability and reactivity of chemical systems from experimental findingsFalcinelli, S et al. | 2017
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Interfacial defects induced electronic property transformation at perovskite SrVO3/SrTiO3 and LaCrO3/SrTiO3 heterointerfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07691bLi, Junjie et al. | 2017
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Light-driven rotary molecular motors without point chirality: a minimal designElectronic supplementary information (ESI) available: Computational details, Scheme S1, Fig. S1-S10, Tables S1-S8, description of multimedia files, and Cartesian coordinates for equilibrium geometries. See DOI: 10.1039/c6cp08484bWang, Jun et al. | 2017
- 6957
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Catalytic decomposition and mechanism of formaldehyde over Pt-Al2O3 molecular sieves at room temperatureZhu, Xiaofeng et al. | 2017
- 6964
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Nonstoichiometric copper chalcogenides for photo-activated alkyne/azide cycloadditionElectronic supplementary information (ESI) available: Experimental details and characterization. See DOI: 10.1039/c7cp00724hZou, Hong Yan et al. | 2017
- 6969
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Non-covalent π-π stacking interactions turn off non-adiabatic effects in proton-coupled electron transfer reactionsElectronic supplementary information (ESI) available: Optimized molecular geometries in Cartesian coordinates for transition state structures; SOMO−1 and SOMO orbitals for C2H3O&z.rad;/C3H2OH models (Fig. S1); evolution of the atomic charges and spin densities as functions of the IRC for C2H3O&z.rad;/C3H2OH models (Fig. S2); SOMO−1 and SOMO orbitals for C3H5O&z.rad;/C3H5OH models (Fig. S3); and evolution of the atomic charges and spin densities as functions of the IRC for C4H5O&z.rad;/C4H5OH model (Fig. S4). See DOI: 10.1039/c6cp08610aMuñoz-Rugeles, Leonardo et al. | 2017
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A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dicationElectronic supplementary information (ESI) available. CCDC 1479516-1479519. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cp07538jLeblanc, Nicolas et al. | 2017
- 6989
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Spectroscopic evidence for the origin of odd-even effects in self-assembled monolayers and effects of substrate roughnessElectronic supplementary information (ESI) available: SFG signal fitting, equation explanation, and more. See DOI: 10.1039/c6cp07580kChen, Jiahao et al. | 2017
- 7112
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How persistent microbubbles shield nanoparticle productivity in laser synthesis of colloids - quantification of their volume, dwell dynamics, and gas compositionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07011fKalus, Mark-Robert et al. | 2017
- 7124
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Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentialsElectronic supplementary information (ESI) available: The transformation of density matrices expressed in real spherical-harmonic basis sets to density matrices in Cartesian basis sets is described in detail. The Cartesian coordinates of the studied molecules are reported. See DOI: 10.1039/c7cp00194kRauhalahti, Markus et al. | 2017
- 7132
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Functionalized diamond nanothreads from benzene derivativesElectronic supplementary information (ESI) available: Atomic coordinates of selected atomic configurations of functionalized nanothreads in cif format. Additional DFT results and discussion. See DOI: 10.1039/c6cp08655aSilveira, J. F. R. V et al. | 2017
- 7138
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Tuning calcium biosensors with a single-site mutation: structural dynamics insights from femtosecond Raman spectroscopyElectronic supplementary information (ESI) available: Further discussion on the significance and perspective of this work, Fig. S1-S4 and Tables S1, S2, and additional references. See DOI: 10.1039/c6cp08821jTachibana, Sean R et al. | 2017
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A combined high-temperature experimental and theoretical kinetic study of the reaction of dimethyl carbonate with OH radicalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07318bKhaled, Fethi et al. | 2017
- 7158
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Ultrafast electron and hole transfer dynamics of a solar cell dye containing hole acceptors on mesoporous TiO2 and Al2O3Electronic supplementary information (ESI) available: Steady-state absorption and fluorescence spectra; transient absorption spectra; kinetic traces; global kinetic analysis; transition densities for the excited singlet states of E6; the results of DFT/TDDFT calculations for different functionals; the influence of the S0 structure and Tamm-Dancoff approximation (TDA); comparison of structures for the ground electronic state S0; singlet transitions of E6 in vacuum and methyl acetate; comparison of S0 and S1 structures; contour plots of PSCP spectra for E6 and D49 in methyl acetate; optimised geometries used in the quantum chemical calculations. See DOI: 10.1039/c6cp08609hScholz, Mirko et al. | 2017
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Dimer crystallization of chiral proteoidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08350aWang, Po-Yuan et al. | 2017
- 7176
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Anticipating hyperthermic efficiency of magnetic colloids using a semi-empirical model: a tool to help medical decisionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08059fFernández van Raap, M. B et al. | 2017
- 7188
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Decay times of the spin-forbidden and spin-enabled transitions of Yb2+ doped in CsCaX3 and CsSrX3 (X = Cl, Br, I)Suta, Markus et al. | 2017
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Raman spectra of single walled carbon nanotubes at high temperatures: pretreating samples in a nitrogen atmosphere improves their thermal stability in airMolina-Duarte, J et al. | 2017
- 7228
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Lysozyme encapsulated gold nanoclusters: effects of cluster synthesis on natural protein characteristicsRussell, B. A et al. | 2017
- 7236
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Monte Carlo simulation of magnetic domain structure and magnetic properties near the morphotropic phase boundaryWei, Songrui et al. | 2017
- 7245
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Splitting methanol on ultra-thin MgO(100) films deposited on a Mo substrateElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08123aSong, Zhenjun et al. | 2017
- 7252
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Metal-passivated PbS nanoparticles: fabrication and characterizationTchaplyguine, M et al. | 2017
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Ferrocene-diketopyrrolopyrrole based small molecule donors for bulk heterojunction solar cellsElectronic supplementary information (ESI) available: Experimental details, TGA, and CV.af0 See DOI: 10.1039/c7cp00231aPatil, Yuvraj et al. | 2017
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H-Bonding controls the emission properties of functionalized carbon nano-dotsElectronic supplementary information (ESI) available: The synthesis of N-CDs using the MWAH method wherein citric acid and urea were used as precursors. Characterization techniques and their interpretation are also included. Derivation of the mathematical model used to infer the spectral shifts observed with the absorption spectra of the N-CDs. Lifetime decay spectra and a graphical interpretation of the formation of an aqueous shell around the N-CDs in polar protic and hygroscopic aprotic solvents are also included. See DOI: 10.1039/c6cp08889aMukherjee, Soumalya et al. | 2017
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Solvent control of intramolecular proton transfer: is 4-hydroxy-3-(piperidin-1-ylmethyl)-1-naphthaldehyde a proton crane?Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00220cManolova, Y et al. | 2017
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Spectral evidence for multi-pathway contribution to the upconversion pathway in NaYF4:Yb3+,Er3+ phosphorsElectronic supplementary information (ESI) available: A comparison of one-photon luminescence of cw, ns and various wavelength laser, time-resolved photoluminescence spectra, the knife edge method and the power conversion table. See DOI: 10.1039/c7cp00048kCho, Youngho et al. | 2017
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Electronic properties of carbon nanotubes complexed with a DNA nucleotideElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08376eChehelamirani, Morteza et al. | 2017
- 7343
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Optimization of highly sensitive YAG:Cr3+,Nd3+ nanocrystal-based luminescent thermometer operating in an optical window of biological tissuesMarciniak, L et al. | 2017
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Bonding-induced thermal transport enhancement across a hard/soft material interface using molecular monolayersElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00209bYuan, Chao et al. | 2017
- 7359
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Absorption behavior of poly(methyl methacrylate)-multiwalled carbon nanotube composites: effects of UV irradiationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08738hHsu, Je-Chuan et al. | 2017
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Effects of multivalent hexacyanoferrates and their ion pairs on water molecule dynamics measured with terahertz spectroscopyElectronic supplementary information (ESI) available: Vapor subtraction for effective ion absorption coefficients and analysis of damped harmonic fitting residuals with and without the Debye relaxation mode. See DOI: 10.1039/c6cp08423kDiTucci, Matthew J et al. | 2017
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A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surfaceBoateng, Isaac W et al. | 2017
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Organic photodiodes from homochiral l-proline derived squaraine compounds with strong circular dichroismElectronic supplementary information (ESI) available: Pictures of ProSQ-C16 solutions and ProSQ-C16 and ProSQ-C6 thin film samples; AFM thickness and roughness data; as-measured CD-spectra; sketch of the photodiode architecture; ProSQ-C16 photodiode characterization (J-V-curves, EQE spectra, performance parameters); ProSQ-C6 differential J-V-curves; normalized intensity dependent J-V-characteristics. See DOI: 10.1039/c7cp00306dSchulz, Matthias et al. | 2017
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Stability of reverse micelles in rare-earth separation: a chemical model based on a molecular approachElectronic supplementary information (ESI) available: Justification of the calculation of the association constant, Fig. S1, S2 and Table S1. See DOI: 10.1039/c6cp07843eChen, Yushu et al. | 2017
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Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulationsOhto, Tatsuhiko et al. | 2017
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Ag-LaFeO3 fibers, spheres, and cages for ultrasensitive detection of formaldehyde at low operating temperaturesZhang, Yumin et al. | 2017
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Aggregation and insertion of melittin and its analogue MelP5 into lipid bilayers at different concentrations: effects on pore size, bilayer thickness and dynamicsWoo, Sun Young et al. | 2017