A microiterative intrinsic reaction coordinate method for large QM/MM systems (English)
- New search for: Polyak, Iakov
- New search for: Polyak, Iakov
- New search for: Boulanger, Eliot
- New search for: Sen, Kakali
- New search for: Thiel, Walter
In:
Physical chemistry, chemical physics
;
15
, 34
; 14188-14195
;
2013
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ISSN:
- Article (Journal) / Print
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Title:A microiterative intrinsic reaction coordinate method for large QM/MM systems
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Contributors:
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Published in:Physical chemistry, chemical physics ; 15, 34 ; 14188-14195
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Publisher:
- New search for: The Royal Soc. of Chemistry
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Place of publication:Cambridge
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Publication date:2013
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
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Keywords:
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Classification:
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Source:
Table of contents – Volume 15, Issue 34
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.
- 14133
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Front cover| 2013
- 14134
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Inside front cover| 2013
- 14135
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Contents list| 2013
- 14147
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Miniaturized biological and electrochemical fuel cells: challenges and applicationsYang, Jie / Ghobadian, Sasan / Goodrich, Payton J. / Montazami, Reza / Hashemi, Nastaran et al. | 2013
- 14162
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Water and water-like liquids: relationships between structure, entropy and mobilityNayar, Divya / Chakravarty, Charusita et al. | 2013
- 14178
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Functionalized 129Xe as a potential biosensor for membrane fluiditySchnurr, Matthia / Witte, Christopher / Schröder, Leif et al. | 2013
- 14182
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A low-cost bio-inspired integrated carbon counter electrode for high conversion efficiency dye-sensitized solar cellsWang, Chunlei / Meng, Fanning / Wu, Mingxing / Lin, Xiao / Wang, Tonghua / Qiu, Jieshan / Ma, Tingli et al. | 2013
- 14188
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A microiterative intrinsic reaction coordinate method for large QM/MM systemsPolyak, Iakov / Boulanger, Eliot / Sen, Kakali / Thiel, Walter et al. | 2013
- 14196
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Observing reduction of 4-nitrobenzenthiol on gold nanoparticles in situ using surface-enhanced Raman spectroscopyRen, Xiaoqian / Tan, Enzhong / Lang, Xiufeng / You, Tingting / Jiang, Li / Zhang, Hongyan / Yin, Penggang / Guo, Lin et al. | 2013
- 14202
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Remarkable magnetism and ferromagnetic coupling in semi-sulfuretted transition-metal dichalcogenidesZhou, Yungang / Yang, Chengfei / Xiang, Xia / Zu, Xiaotao et al. | 2013
- 14210
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A reduction-sensitive carrier system using mesoporous silica nanospheres with biodegradable polyester as capsHe, Hongyan / kuang, Huihui / Yan, Lesan / Meng, Fanbo / Xie, Zhigang / Jing, Xiabin / Huang, Yubin et al. | 2013
- 14219
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Freezing out all-optical poling dynamics of azophenylcarbazole molecules in polycarbonateSeniutinas, Gedimina / Balčytis, Armanda / Tomašiūnas, Roland / Petruškevičius, Raimonda / Getautis, Vytauta et al. | 2013
- 14229
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Tailoring electronic states of a single molecule using adamantane-based molecular tripodsKatano, Satoshi / Kim, Yousoo / Kitagawa, Toshikazu / Kawai, Maki et al. | 2013
- 14234
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A molecular dynamics simulation study of the electric double layer and capacitance of [BMIM][PF6] and [BMIM][BF4] room temperature ionic liquids near charged surfacesHu, Zongzhi / Vatamanu, Jenel / Borodin, Oleg / Bedrov, Dmitry et al. | 2013
- 14248
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Manipulating spin hyper-polarization by means of adiabatic switching of a spin-locking RF-fieldKiryutin, Alexey S. / Ivanov, Konstantin L. / Yurkovskaya, Alexandra V. / Vieth, Hans-Martin / Lukzen, Nikita N. et al. | 2013
- 14256
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Redox characterization of semiconductors based on electrochemical measurements combined with UV-Vis diffuse reflectance spectroscopyŚwiętek, Elżbieta / Pilarczyk, Kacper / Derdzińska, Justyna / Szaciłowski, Konrad / Macyk, Wojciech et al. | 2013
- 14262
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Surface photovoltage phase spectra for analysing the photogenerated charge transfer and photocatalytic activity of ZnFe2O4–TiO2 nanotube arraysChen, Liping / Li, Shuo / Liu, Zhipeng / Lu, Yongchun / Wang, Dejun / Lin, Yanhong / Xie, Tengfeng et al. | 2013
- 14270
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Blackbody-mediated rotational laser cooling schemes in MgH+, DCl+, HCl+, LiH and CsHDeb, Nabanita / Heazlewood, Brianna R. / Bell, Martin T. / Softley, Timothy P. et al. | 2013
- 14282
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The effects of NaNbO3 particle size on the photocatalytic activity for 2-propanol photodegradationLi, Xiukai / Li, Qing / Wang, Liya et al. | 2013
- 14290
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Improved cathode for high efficient microbial-catalyzed reduction in microbial electrosynthesis cellsNie, Huarong / Zhang, Tian / Cui, Mengmeng / Lu, Haiyun / Lovley, Derek R. / Russell, Thomas P. et al. | 2013
- 14295
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Band structure and near infrared quantum cutting investigation of GdF3:Yb3+, Ln3+ (Ln = Ho, Tm, Er, Pr, Tb) nanoparticlesGuo, Linna / Wang, Yuhua / Zeng, Wei / Zhao, Lei / Han, Lili et al. | 2013
- 14295
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Band structure and near infrared quantum cutting investigation of GdF3:Yb3+, Ln3+ (LnGuo, Linna et al. | 2013
- 14303
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Elastic properties of functionalized carbon nanotubesMilowska, Karolina Z. / Majewski, Jacek A. et al. | 2013
- 14303
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Elastic properties of functionalizecl carbon nanotubesMilowska, Karolina Z. / Majewski, Jacek A. et al. | 2013
- 14310
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Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bondsSánchez-Sanz, Goar / Trujillo, Cristina / Solimannejad, Mohammad / Alkorta, Ibon / Elguero, José et al. | 2013
- 14319
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Limitations and high pressure behavior of MOF-5 for CO2 captureJung, Joo Young / Karadas, Ferdi / Zulfiqar, Sonia / Deniz, Erhan / Aparicio, Santiago / Atilhan, Mert / Yavuz, Cafer T. / Han, Seung Min et al. | 2013
- 14328
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Cation size effects in mixed-ion metaphosphate glasses: structural characterization by multinuclear solid state NMR spectroscopySchneider, J. / Tsuchida, J. / Eckert, H. et al. | 2013
- 14340
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Interactions of iron-oxide filled carbon nanotubes with gas moleculesBevilaqua, Rochele C. A. / Cava, Carlos E. / Zanella, Ivana / Salvatierra, Rodrigo V. / Zarbin, Aldo J. G. / Roman, Lucimara S. / Fagan, Solange B. et al. | 2013
- 14347
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A computer study and photoelectric property analysis of potassium-doped lithium niobate single crystalsWang, Wei / Wang, Rui / Zhang, Wen / Xing, Lili / Xu, Yanling / Wu, Xiaohong et al. | 2013
- 14357
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A Na3V2(PO4)3 cathode material for use in hybrid lithium ion batteriesSong, Weixin / Ji, Xiaobo / Pan, Chengchi / Zhu, Yirong / Chen, Qiyuan / Banks, Craig E. et al. | 2013
- 14364
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Determination of the phase diagram of water and investigation of the electrical transport properties of ices VI and VIILiu, Bao / Yang, Jie / Wang, Qinglin / Han, Yonghao / Ma, Yanzhang / Gao, Chunxiao et al. | 2013
- 14370
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Huge suppression of charge recombination in P3HT–ZnO organic–inorganic hybrid solar cells by locating dyes at the ZnO/P3HT interfacesShen, Qing / Ogomi, Yuhei / Das, Sandeep K. / Pandey, Shyam S. / Yoshino, Kenji / Katayama, Kenji / Momose, Hisayo / Toyoda, Taro / Hayase, Shuzi et al. | 2013
- 14377
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The X–C⋯Y (X = O/F, Y = O/S/F/Cl/Br/N/P) ‘carbon bond’ and hydrophobic interactionsMani, Devendra / Arunan, E. et al. | 2013
- 14377
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The X-C...Y (XMani, Devendra et al. | 2013
- 14384
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A universal value of effective annealing time for rapid oxide nucleation and growth under pulsed ultraviolet laser irradiationNakajima, Tomohiko / Shinoda, Kentaro / Tsuchiya, Tetsuo et al. | 2013
- 14390
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Novel phase change behavior of n-eicosane in nanoporous silica: emulsion template preparation and structure characterization using small angle X-ray scatteringWang, Wei / Wang, Chongyun / Li, Wei / Fan, Xinxin / Wu, Zhonghua / Zheng, Jie / Li, Xingguo et al. | 2013
- 14396
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Uniaxial alignment of triisopropylsilylethynyl pentacene via zone-casting techniqueSu, Yajun / Gao, Xiang / Liu, Jiangang / Xing, Rubo / Han, Yanchun et al. | 2013
- 14405
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Multiway study of hybridization in nanoscale semiconductor labeled DNA based on fluorescence resonance energy transferGholami, Somayeh / Kompany-Zareh, Mohsen et al. | 2013
- 14414
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Size-dependent oxygen storage ability of nano-sized ceriaSun, Congting / Xue, Dongfeng et al. | 2013
- 14420
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Facile approach to SiOx/Si/C composite anode material from bulk SiO for lithium ion batteriesFeng, Xuejiao / Yang, Jun / Lu, Qingwen / Wang, Jiulin / Nuli, Yanna et al. | 2013
- 14427
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Transformations in plasma membranes of cancerous cells and resulting consequences for cation insertion studied with molecular dynamicsKlähn, Marco / Zacharias, Martin et al. | 2013
- 14442
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Microbead-separated thermionic energy converter with enhanced emission currentLittau, Karl A. / Sahasrabuddhe, Kunal / Barfield, Dustin / Yuan, Hongyuan / Shen, Zhi-Xun / Howe, Roger T. / Melosh, Nicholas A. et al. | 2013
- 14447
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Accelerating water transport through a charged SWCNT: a molecular dynamics simulationLu, Diannan et al. | 2013
- 14458
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Antiferromagnetic-like coupling in the cationic iron cluster of thirteen atomsAlvarado-Leyva, P. G. / Aguilera-Granja, F. / Balbás, L. C. / Vega, A. et al. | 2013
- 14465
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A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory failsTognetti, Vincent / Morell, Christophe / Ayers, Paul W. / Joubert, Laurent / Chermette, Henry et al. | 2013
- 14476
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Non-aqueous carbon black suspensions for lithium-based redox flow batteries: rheology and simultaneous rheo-electrical behaviorYoussry, Mohamed / Madec, Lénaïc / Soudan, Patrick / Cerbelaud, Manuella / Guyomard, Dominique / Lestriez, Bernard et al. | 2013
- 14487
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Mapping multidimensional excited state dynamics using pump-impulsive-vibrational-spectroscopy and pump-degenerate-four-wave-mixingKraack, Jan Philip / Wand, Amir / Buckup, Tiago / Motzkus, Marcu / Ruhman, Sanford et al. | 2013
- 14502
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Polyelectrolyte brush pH-response at the silica–aqueous solution interface: a kinetic and equilibrium investigationCheesman, Benjamin T. / Smith, Emelyn G. / Murdoch, Timothy J. / Guibert, Clément / Webber, Grant B. / Edmondson, Steve / Wanless, Erica J. et al. | 2013
- 14511
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Back cover| 2013