How an electric field can modulate the metal ion selectivity of protein binding sites: insights from DFT/PCM calculations (English)
- New search for: Dudev, T.
- New search for: Ilieva, S.
- New search for: Doudeva, L.
- New search for: Dudev, T.
- New search for: Ilieva, S.
- New search for: Doudeva, L.
In:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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20
, 38
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24633-24640
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2018
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ISSN:
- Article (Journal) / Print
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Title:How an electric field can modulate the metal ion selectivity of protein binding sites: insights from DFT/PCM calculations
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Contributors:
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Published in:PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY ; 20, 38 ; 24633-24640
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Publisher:
- New search for: Royal Society of Chemistry
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Publication date:2018-01-01
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Size:8 pages
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ISSN:
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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: 541.3
- Further information on Dewey Decimal Classification
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Classification:
DDC: 541.3 -
Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 20, Issue 38
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.
- 24499
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Front cover| 2018
- 24500
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Inside front cover| 2018
- 24501
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Contents list| 2018
- 24519
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Mid-infrared absorption of trapped electrons in titanium(iv) oxide particles using a photoacoustic FTIR techniqueMurakami, Naoya / Shinoda, Tatsuki et al. | 2018
- 24523
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Two-photon chiro-optical properties of gold Au25 nanoclustersOlesiak-Banska, Joanna / Waszkielewicz, Magdalena / Samoc, Marek et al. | 2018
- 24527
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Disorder in the hydrogen-atoms uninvolved in hydrogen bonds in a metal–organic frameworkViswanathan, M. et al. | 2018
- 24535
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Bridging solution properties to gas hydrate nucleation through guest dynamicsZhang, Zhengcai / Kusalik, Peter G. / Guo, Guang-Jun et al. | 2018
- 24539
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First-principles database driven computational neural network approach to the discovery of active ternary nanocatalysts for oxygen reduction reactionKang, Joonhee / Noh, Seung Hyo / Hwang, Jeemin / Chun, Hoje / Kim, Hansung / Han, Byungchan et al. | 2018
- 24545
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Identifying the acceptor state in NiO hole collection layers: direct observation of exciton dissociation and interfacial hole transfer across a Fe2O3/NiO heterojunctionBiswas, Somnath / Husek, Jakub / Londo, Stephen / Fugate, Elizabeth A. / Baker, L. Robert et al. | 2018
- 24553
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Carbon-contacted single molecule electrical junctionsHe, Chunhui / Zhang, Qian / Tao, Shuhui / Zhao, Cezhou / Zhao, Chun / Su, Weitao / Dappe, Yannick J. / Nichols, Richard J. / Yang, Li et al. | 2018
- 24561
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Activation of Kagome lattice-structured Cu3V2O7(OH)2·2H2O volborthite via hydrothermal crystallization for boosting visible light-driven water oxidationWang, Ping / Yang, Hengyan / Wang, Ding / Chen, AiYing / Dai, Wei-Lin / Zhao, Xianglong / Yang, Junhe / Wang, Xianying et al. | 2018
- 24570
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Suppressing charge recombination in small-molecule ternary organic solar cells by modulating donor–acceptor interfacial arrangementsWang, Zhen / Han, Guangchao / Zhu, Lingyun / Guo, Yuan / Yi, Yuanping / Shuai, Zhigang / Wei, Zhixiang et al. | 2018
- 24577
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Narrowing the gap between experimental and computational determination of methyl group dynamics in proteinsHoffmann, Falk / Xue, Mengjun / Schäfer, Lars V. / Mulder, Frans A. A. et al. | 2018
- 24591
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Intermolecular interactions upon carbon dioxide capture in deep-eutectic solventsShukla, Shashi Kant / Mikkola, Jyri-Pekka et al. | 2018
- 24602
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Heat transport in pristine and polycrystalline single-layer hexagonal boron nitrideDong, Haikuan / Hirvonen, Petri / Fan, Zheyong / Ala-Nissila, Tapio et al. | 2018
- 24613
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How do the hydrocarbon chain length and hydroxyl group position influence the solute dynamics in alcohol-based deep eutectic solvents?Hossain, Sk Saddam / Samanta, Anunay et al. | 2018
- 24623
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Optical properties of quadrupolar and bi-quadrupolar dyes: intra and inter chromophoric interactionsUranga-Barandiaran, Olatz / Catherin, Manon / Zaborova, Elena / D’Aléo, Anthony / Fages, Frédéric / Castet, Frédéric / Casanova, David et al. | 2018
- 24633
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How an electric field can modulate the metal ion selectivity of protein binding sites: insights from DFT/PCM calculationsDudev, Todor / Ilieva, Sonia / Doudeva, Lyudmila et al. | 2018
- 24641
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n-Type Ohmic contact and p-type Schottky contact of monolayer InSe transistorsShi, Bowen / Wang, Yangyang / Li, Jingzhen / Zhang, Xiuying / Yan, Jiahuan / Liu, Shiqi / Yang, Jie / Pan, Yuanyuan / Zhang, Han / Yang, Jinbo et al. | 2018
- 24652
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Reaction kinetics of OH + HNO3 under conditions relevant to the upper troposphere/lower stratosphereWiniberg, Frank A. F. / Percival, Carl J. / Shannon, Robin / Khan, M. Anwar H. / Shallcross, Dudley E. / Liu, Yingdi / Sander, Stanley P. et al. | 2018
- 24665
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Unexpected stable phases of tungsten boridesZhao, Changming / Duan, Yifeng / Gao, Jie / Liu, Wenjie / Dong, Haiming / Dong, Huafeng / Zhang, Dekun / Oganov, Artem R. et al. | 2018
- 24671
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Anomalous molecular infiltration in graphene laminatesChecchetto, Riccardo / Bettotti, Paolo / Brusa, Roberto Sennen / Carotenuto, Gianfranco / Egger, Werner / Hugenschmidt, Christoph / Miotello, Antonio et al. | 2018
- 24681
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Structure, orientation, and dynamics of water-soluble ions adsorbed to basal surfaces of calcium monosulfoaluminate hydratesHajilar, Shahin / Shafei, Behrouz et al. | 2018
- 24695
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Non-nuclear attractors in small charged lithium clusters, Limq (m = 2–5, q = ±1), with QTAIM and the Ehrenfest force partitioningAzizi, Alireza / Momen, Roya / Xu, Tianlv / Kirk, Steven R. / Jenkins, Samantha et al. | 2018
- 24708
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Identification of the maze in the conformational landscape of fencholNeeman, E. M. / Huet, T. R. et al. | 2018
- 24716
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Is the formation of N-heterocyclic carbenes (NHCs) a feasible mechanism for the distillation of imidazolium ionic liquids?Diniz, Júlia R. / de Lima, Tatiani B. / Galaverna, Renan / de Oliveira, Aline L. / Ferreira, Davi A. C. / Gozzo, Fabio C. / Eberlin, Marcos N. / Dupont, Jairton / Neto, Brenno A. D. et al. | 2018
- 24726
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First-principles calculations of the electronic properties of SiC-based bilayer and trilayer heterostructuresLi, Song / Sun, Minglei / Chou, Jyh-Pin / Wei, Jie / Xing, Huaizhong / Hu, Alice et al. | 2018
- 24735
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Gas-phase ozonolysis of furans, methylfurans, and dimethylfurans in the atmosphereLi, Mengke / Liu, Yuhong / Wang, Liming et al. | 2018
- 24744
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Electrical property and Schottky behavior of a flexible Schiff-base compound: X-ray structure and stabilization of 1D water chainDutta, Basudeb / Datta, Joydeep / Maity, Suvendu / Sinha, Chittaranjan / Sun, Di / Ray, Partha Pratim / Mir, Mohammad Hedayetullah et al. | 2018
- 24750
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Effect of nano-pillared surfaces with an arrangement density gradient on droplet coalescence dynamicsLi, Tao / Li, MingYu / Wang, JunJun / Li, Jie / Duan, YunRui / Li, Hui et al. | 2018
- 24759
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Atomistic dewetting mechanics of Wenzel and monostable Cassie–Baxter statesXiao, Senbo / Zhang, Zhiliang / He, Jianying et al. | 2018
- 24768
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Spin–orbit coupling induced spin polarized valley states in SrRuO3/BiIrO3 heterostructuresJi, Yanli / Wang, Xiaocha / Mi, Wenbo et al. | 2018
- 24775
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Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(ii) in waterStellato, Francesco / Calandra, Matteo / D'Acapito, Francesco / De Santis, Emiliano / La Penna, Giovanni / Rossi, Giancarlo / Morante, Silvia et al. | 2018
- 24783
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Stable structures and superconductivity of an At–H system at high pressureShao, Ziji / Huang, Yanping / Duan, Defang / Ma, Yanbin / Yu, Hongyu / Xie, Hui / Li, Da / Tian, Fubo / Liu, Bingbing / Cui, Tian et al. | 2018
- 24790
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Nontrivial topology and topological phase transition in two-dimensional monolayer TlZhang, Jin / Ji, Wei-xiao / Zhang, Chang-wen / Li, Ping / Wang, Pei-ji et al. | 2018
- 24796
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Photoprotection or photodamage: a direct observation of nonradiative dynamics from 2-ethylhexyl 4-dimethylaminobenzoate sunscreen agentMa, Chensheng / Chan, Chris Tsz-Leung / Chan, Ruth Chau-Ting / Wong, Allen Ka-Wa / Chung, Bowie Po-Yee / Kwok, Wai-Ming et al. | 2018
- 24807
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Tuning the photoreactivity of Z-hexatriene photoswitches by substituents – a non-adiabatic molecular dynamics studyTapavicza, Enrico / Thompson, Travi / Redd, Kenneth / Kim, Dan et al. | 2018
- 24821
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PVDF–MWNT interactions control process induced β-lamellar morphology and orientation in the nanocompositesMani, Mohan Raj / Gebrekrstos, Amanuel / Madras, Giridhar / Pötschke, Petra / Bose, Suryasarathi et al. | 2018
- 24821
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PVDF-MWNT interactions control process induced b-lamellar morphology and orientation in the nanocompositesMani, M. / Gebrekrstos, A. / Madras, G. / Potschke, P. / Bose, S. et al. | 2018
- 24832
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Polarization propagator theory and the entanglement between MO excitationsMillán, Leonardo A. / Giribet, Claudia G. / Aucar, Gustavo A. et al. | 2018
- 24843
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Cu(i) vs. Ru(ii) photosensitizers: elucidation of electron transfer processes within a series of structurally related complexes containing an extended π-systemZhang, Ying / Traber, Philipp / Zedler, Linda / Kupfer, Stephan / Gräfe, Stefanie / Schulz, Martin / Frey, Wolfgang / Karnahl, Michael / Dietzek, Benjamin et al. | 2018
- 24843
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Cu(I) vs. Ru(II) photosensitizers: elucidation of electron transfer processes within a series of structurally related complexes containing an extended p-systemZhang, Y. / Traber, P. / Zedler, L. / Kupfer, S. / Grafe, S. / Schulz, M. / Frey, W. / Karnahl, M. / Dietzek, B. et al. | 2018
- 24858
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Anchoring of carboxyl-functionalized porphyrins on MgO, TiO2, and Co3O4 nanoparticlesKollhoff, Fabian / Schneider, Johanne / Li, Gao / Barkaoui, Sami / Shen, Wenjie / Berger, Thoma / Diwald, Oliver / Libuda, Jörg et al. | 2018
- 24869
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Entropy drives the insertion of ibuprofen into model membranesRojas-Valencia, Natalia / Lans, Isaia / Manrique-Moreno, Marcela / Hadad, C. Z. / Restrepo, Albeiro et al. | 2018
- 24877
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Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO3Barnes, Taylor A. / Wan, Liwen F. / Kent, Paul R. C. / Prendergast, David et al. | 2018
- 24877
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Hybrid DFT investigation of the energetics of Mg ion diffusion in a-MoO3Barnes, T. / Wan, L. / Kent, P. C. / Prendergast, D. et al. | 2018
- 24885
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Anion-encapsulating fullerenes behave as large anions: a DFT studyDavis Della, Therese / Suresh, Cherumuttathu H. et al. | 2018
- 24894
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Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopyRoy, Tapta Kanchan / Kopysov, Vladimir / Pereverzev, Aleksandr / Šebek, Jiří / Gerber, R. Benny / Boyarkin, Oleg V. et al. | 2018
- 24902
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Reversible DNA compaction induced by partial intercalation of 16-Ph-16 gemini surfactants: evidence of triple helix formationGrueso, Elia / Roldan, Emilio / Perez-Tejeda, Pilar / Kuliszewska, Edyta / Molero, Blanca / Brecker, Lothar / Giráldez-Pérez, R. M. et al. | 2018
- 24915
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Allosteric Na+-binding site modulates CXCR4 activationCong, Xiaojing / Golebiowski, Jérôme et al. | 2018
- 24921
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Conformation-dependent phosphorescence emission of individual mononuclear ruthenium-(ii)–bis-terpyridine complexesKoch, Tobia / Höppener, Christiane / Doltsinis, Nikos L. et al. | 2018
- 24927
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Substrate-affected lattice structural evolution in compressed monolayer ReS2Yan, Yalan / Liu, Hao / Han, Yonghao / Li, Fangfei / Gao, Chunxiao et al. | 2018
- 24933
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Study of volume and surface plasmons in small silicon–hydrogen nanoclusters using the GW methodMatsko, N. L. et al. | 2018
- 24940
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Unimolecular decomposition kinetics of the stabilised Criegee intermediates CH2OO and CD2OOStone, Daniel / Au, Kendrew / Sime, Samantha / Medeiros, Diogo J. / Blitz, Mark / Seakins, Paul W. / Decker, Zachary / Sheps, Leonid et al. | 2018
- 24955
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QM and ONIOM studies on thermally activated delayed fluorescence of copper(i) complexes in gas phase, solution, and crystalGao, Yuan-Jun / Chen, Wen-Kai / Wang, Zi-Rui / Fang, Wei-Hai / Cui, Ganglong et al. | 2018
- 24968
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The impact of lipid oxidation on the functioning of a lung surfactant modelStachowicz-Kuśnierz, A. / Cwiklik, L. / Korchowiec, J. / Rogalska, E. / Korchowiec, B. et al. | 2018
- 24979
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[(H2O)Zn(Imidazole)n]2+: the vital roles of coordination number and geometry in Zn–OH2 acidity and catalytic hydrolysisLinder, Douglas P. / Baker, Brett E. / Rodgers, Kenton R. et al. | 2018
- 24992
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Theoretical investigations on hydrogen peroxide decomposition in aquoTsuneda, Takao / Taketsugu, Tetsuya et al. | 2018
- 25000
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Step-like band alignment and stacking-dependent band splitting in trilayer TMD heterostructuresWang, Hao / Wei, Wei / Li, Fengping / Huang, Baibiao / Dai, Ying et al. | 2018
- 25009
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High-symmetry tubular Ta@B183−, Ta2@B18, and Ta2@B27+ as embryos of α-boronanotubes with a transition-metal wire coordinated insideLi, Hai-Ru / Liu, Hui / Zhao, Xiao-Yun / Pei, Ling / Chen, Na / Zan, Wen-Yan / Lu, Hai-Gang / Wang, Yue-Kui / Mu, Yue-Wen / Li, Si-Dian et al. | 2018
- 25009
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High-symmetry tubular Ta@B183-, Ta2@B18, and Ta2@B27+ as embryos of a-boronanotubes with a transition-metal wire coordinated insideLi, H. R. / Liu, H. / Zhao, X. Y. / Pei, L. / Chen, N. / Zan, W. Y. / Lu, H. G. / Wang, Y. K. / Mu, Y. W. / Li, S. D. et al. | 2018
- 25016
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The electrochemical properties of Co3O4 as a lithium-ion battery electrode: a first-principles studyLiu, Wei-Wei / Lau, Woon-Ming / Zhang, Yanning et al. | 2018
- 25023
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Excitonic phenomena in perovskite quantum-dot supercrystalsVovk, Ilia A. / Tepliakov, Nikita V. / Baimuratov, Anvar S. / Leonov, Mikhail Yu. / Baranov, Alexander V. / Fedorov, Anatoly V. / Rukhlenko, Ivan D. et al. | 2018
- 25031
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Excited state intramolecular proton transfer in julolidine derivatives: an ab initio studyBudzák, Šimon / Jacquemin, Deni et al. | 2018
- 25039
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Theoretical and experimental investigations of 129Xe NMR chemical shift isotherms in metal–organic frameworksTrepte, Kai / Schwalbe, Sebastian / Schaber, Jana / Krause, Simon / Senkovska, Irena / Kaskel, Stefan / Brunner, Eike / Kortus, Jen / Seifert, Gotthard et al. | 2018
- 25044
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Charged impurity-tuning of midgap states in biased Bernal bilayer black phosphorus: an anisotropic electronic phase transitionLe, P. T. T. / Mirabbaszadeh, K. / Davoudiniya, M. / Yarmohammadi, M. et al. | 2018
- 25052
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Systematic analysis of electron energy-loss near-edge structures in Li-ion battery materialsSaitoh, Motofumi / Gao, Xiang / Ogawa, Takafumi / Ikuhara, Yumi H. / Kobayashi, Shunsuke / Fisher, Craig A. J. / Kuwabara, Akihide / Ikuhara, Yuichi et al. | 2018
- 25062
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Metalation and coordination reactions of 2H-meso-trans-di(p-cyanophenyl)porphyrin on Ag(111) with coadsorbed cobalt atomsKuliga, Jan / Zhang, Liang / Lepper, Michael / Lungerich, Dominik / Hölzel, Helen / Jux, Norbert / Steinrück, Hans-Peter / Marbach, Hubertu et al. | 2018
- 25069
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Activated barrier crossing dynamics of a Janus particle carrying cargoDebnath, Tanwi / Ghosh, Pulak Kumar et al. | 2018
- 25078
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The effect of graphene on surface plasmon resonance of metal nanoparticlesNan, Haiyan / Chen, Zhirong / Jiang, Jie / Li, JiaQi / Zhao, Weiwei / Ni, Zhenhua / Gu, Xiaofeng / Xiao, Shaoqing et al. | 2018
- 25085
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Influence of conjugation length on ultrafast electronic tunneling in organic semiconductor thin filmsDuong, Vincent V. / Ayzner, Alexander L. et al. | 2018
- 25096
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Temperature dependence of photophysical properties of a dinuclear C^N-cyclometalated Pt(ii) complex with an intimate Pt–Pt contact. Zero-field splitting and sub-state decay rates of the lowest tripletDeaton, Joseph C. / Chakraborty, Arnab / Czerwieniec, Rafal / Yersin, Hartmut / Castellano, Felix N. et al. | 2018
- 25105
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Correction: Transition path time distribution and the transition path free energy barrierPollak, Eli et al. | 2018
- 25107
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Inside back cover| 2018
- 25108
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Back cover| 2018