Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics study (English)
- New search for: Lemke, Kono H.
- New search for: Lemke, Kono H.
In:
Physical Chemistry Chemical Physics
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23
, 34
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18990-18998
;
2021
- Article (Journal) / Electronic Resource
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Title:Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics study
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Contributors:Lemke, Kono H. ( author )
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Published in:Physical Chemistry Chemical Physics ; 23, 34 ; 18990-18998
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2021-09-01
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Size:9 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 23, 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.
- 18229
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Front cover| 2021
- 18230
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Inside front cover| 2021
- 18231
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Contents list| 2021
- 18253
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Progress in phase-sensitive sum frequency generation spectroscopyYamaguchi, Shoichi / Otosu, Takuhiro et al. | 2021
- 18283
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An overview of hydroxy-based polyanionic cathode insertion materials for metal-ion batteriesSingh, Shashwat / Lochab, Shubham / Sharma, Lalit / Pralong, Valérie / Barpanda, Prabeer et al. | 2021
- 18300
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Induced VCD and conformational chirality in host–guest complexes of a chiral ammonium salt with crown ethersWeirich, Luisa / Merten, Christian et al. | 2021
- 18308
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Wide-angle X-ray scattering and molecular dynamics simulations of supercooled protein hydration waterBin, Maddalena / Yousif, Rafat / Berkowicz, Sharon / Das, Sudipta / Schlesinger, Daniel / Perakis, Fivo et al. | 2021
- 18314
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Crucial impact of exchange between layers on temperature programmed desorptionDickbreder, Tobia / Bechstein, Ralf / Kühnle, Angelika et al. | 2021
- 18322
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Investigating the role of Cu-oxo species in Cu-nitrate formation over Cu-CHA catalystsNegri, Chiara / Martini, Andrea / Deplano, Gabriele / Lomachenko, Kirill A. / Janssens, Ton V. W. / Borfecchia, Elisa / Berlier, Gloria / Bordiga, Silvia et al. | 2021
- 18338
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Interfacial interactions and structures of protic ionic liquids on a graphite surface: A first-principles study and comparison with aprotic ionic liquidsLu, Yunxiang / Xu, Yanmin / Lu, Ling / Xu, Zhijian / Liu, Honglai et al. | 2021
- 18349
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Polar zinc oxide surface in electrolyte solutions: an atomic view of reconstruction, hydration and surface statesSamejima, Yudai / Kobayashi, Naritaka / Nakabayashi, Seiichiro et al. | 2021
- 18359
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Noble metal (Ag, Au, Pd and Pt) doped TaS2 monolayer for gas sensing: a first-principles investigationShi, Jia / Quan, Wenjing / Chen, Xinwei / Chen, Xiyu / Zhang, Yongwei / Lv, Wen / Yang, Jianhua / Zeng, Min / Wei, Hao / Hu, Nantao et al. | 2021
- 18369
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Microscopic insights into water adsorption in carbon nanopores – the role of acidic and basic functional groups and their configurationsLiu, Lumeng / Zeng, Wenmao / Tan, Shiliang (Johnathan) / Liu, Meng / Do, D. D. et al. | 2021
- 18378
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Transient absorption spectroscopy of the electron transfer step in the photochemically activated polymerizations of N-ethylcarbazole and 9-phenylcarbazoleThornton, Georgia L. / Phelps, Ryan / Orr-Ewing, Andrew J. et al. | 2021
- 18393
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Fluorescence band exchange narrowing in a series of squaraine oligomers: energetic vs. structural disorderTurkin, Arthur / Malý, Pavel / Lambert, Christoph et al. | 2021
- 18404
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Exploring the thermodynamic, kinetic and inhibitory mechanisms of 5-iTU targeting mitotic kinase haspin by integrated molecular dynamicsWang, Qianqian / Zhang, Qinggao / Leung, Elaine Lai Han / Chen, Yingqing / Yao, Xiaojun et al. | 2021
- 18414
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Photoelectron photofragment coincidence spectroscopy of aromatic carboxylates: benzoate and p-coumarateGibbard, J. A. / Castracane, E. / Krylov, A. I. / Continetti, R. E. et al. | 2021
- 18425
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Photoelectron spectroscopy of the protoporphyrin IX dianionGibbard, Jemma A. / Clarke, Connor J. / Verlet, Jan R. R. et al. | 2021
- 18432
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Initiation reactions in the high temperature decomposition of styreneSikes, Travi / Banyon, Colin / Schwind, Rachel A. / Lynch, Patrick T. / Comandini, Andrea / Sivaramakrishnan, Raghu / Tranter, Robert S. et al. | 2021
- 18449
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Direct evidence for a radiation-induced synthesis of acetonitrile and isoacetonitrile from a 1 : 1 CH4⋯HCN complex at cryogenic temperatures: is it a missing link between inorganic and prebiotic astrochemistry?Volosatova, Anastasia D. / Lukianova, Mariia A. / Zasimov, Pavel V. / Feldman, Vladimir I. et al. | 2021
- 18461
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The key role of the central cavity in sodium transport through ligand-gated two-pore channelsMilenkovic, Stefan / Bodrenko, Igor V. / Carpaneto, Armando / Ceccarelli, Matteo et al. | 2021
- 18495
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A molecular beam and computational study on the barrierless gas phase formation of (iso)quinoline in low temperature extraterrestrial environmentsZhao, Long / Prendergast, Matthew / Kaiser, Ralf I. / Xu, Bo / Lu, Wenchao / Ahmed, Musahid / Hasan Howlader, A. / Wnuk, Stanislaw F. / Korotchenko, Alexander S. / Evseev, Mikhail M. et al. | 2021
- 18506
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Directed gas-phase preparation of the elusive phosphinosilylidyne (SiPH2, X2A′′) and cis/trans phosphinidenesilyl (HSiPH; X2A′) radicals under single-collision conditionsHe, Chao / Goettl, Shane J. / Yang, Zhenghai / Doddipatla, Sriniva / Kaiser, Ralf I. / Silva, Mateus Xavier / Galvão, Breno R. L. et al. | 2021
- 18517
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Covalent photofunctionalization and electronic repair of 2H-MoS2via nitrogen incorporationOsthues, Helena / Schwermann, Christian / Preuß, Johann A. / Deilmann, Thorsten / Bratschitsch, Rudolf / Rohlfing, Michael / Doltsinis, Nikos L. et al. | 2021
- 18525
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Ultrafast vibrational wave packet dynamics of the aqueous tyrosyl radical anion induced by photodetachmentBin Mohd Yusof, Muhammad Shafiq / Lim, Yong Liang / Loh, Zhi-Heng et al. | 2021
- 18535
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Catalyzed reaction of isocyanates (RNCO) with waterWolf, Mark E. / Vandezande, Jonathon E. / Schaefer, Henry F. et al. | 2021
- 18547
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Isotopic separation of helium through graphyne membranes: a ring polymer molecular dynamics studyBhowmick, Somnath / Hernández, Marta I. / Campos-Martínez, José / Suleimanov, Yury V. et al. | 2021
- 18558
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Mechanical properties of nonstoichiometric cubic titanium carbide TiCyGusev, Aleksandr I. et al. | 2021
- 18568
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High time resolution measurements of droplet evaporation kinetics and particle crystallisationHardy, D. A. / Archer, J. / Lemaitre, P. / Vehring, R. / Reid, J. P. / Walker, J. S. et al. | 2021
- 18580
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Assessing the oxygen reduction reaction by a 2-electron mechanism on ceria surfacesLucchetti, Lanna E. B. / de Almeida, James M. / Autreto, Pedro A. S. / Santos, Mauro C. et al. | 2021
- 18588
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Ground and excited electronic structures of metal encapsulated nanocages: the cases of endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K, Rb)Ariyarathna, Isuru R. et al. | 2021
- 18595
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Microscale pH inhomogeneity in frozen NaCl solutionsKataoka, Shun / Harada, Makoto / Okada, Tetsuo et al. | 2021
- 18602
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Effective π-electron number and symmetry perturbation effect on the two-photon absorption of oligofluorenesAbegão, Luis M. G. / Cocca, Leandro H. Z. / Mulatier, Jean-Christophe / Pitrat, Delphine / Andraud, Chantal / Misoguti, Lino / Mendonça, Cleber R. / Vivas, Marcelo G. / De Boni, Leonardo et al. | 2021
- 18610
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Factors controlling the molecular modification of one-dimensional zeolitesLi, Rui / Elliott, William A. / Clark, R. John / Sutjianto, James G. / Rioux, Robert M. / Palmer, Jeremy C. / Rimer, Jeffrey D. et al. | 2021
- 18618
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Adsorption of the amyloid β40 monomer on charged gold nanoparticles and slabs: a molecular dynamics studyKalipillai, Pandurangan / Mani, Ethayaraja et al. | 2021
- 18628
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Mechanistic insight into oxygen vacancy migration in SrFeO3−δ from DFT+U simulationsAlaydrus, Musa / Hamada, Ikutaro / Morikawa, Yoshitada et al. | 2021
- 18640
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Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)Pei, Gerui / Shu, Cong-Cong / Li, Mengyang / Sun, Zhong-Ming / Yang, Tao et al. | 2021
- 18647
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Effects of strain and electric fields on the electronic transport properties of single-layer β12-borophene nanoribbonsDavoudiniya, M. / Mirabbaszadeh, K. et al. | 2021
- 18659
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Mechanistic insight into the roles of anions and cations in the degradation of poly(ethylene terephthalate) catalyzed by ionic liquidsJu, Zhaoyang / Zhou, Lei / Lu, Xingmei / Li, Yao / Yao, Xiaoqian / Cheng, Shenyu / Chen, Gangwei / Ge, Chengsheng et al. | 2021
- 18669
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Tunable electronic and optical properties in buckling a non-lamellar B3S monolayerLu, Shaohua / Cai, Yiyuan / Hu, Xiaojun et al. | 2021
- 18678
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How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?Akter, Sharmin / Vargas, Jorge A. / Sharkas, Kamal / Peralta, Juan E. / Jackson, Koblar A. / Baruah, Tunna / Zope, Rajendra R. et al. | 2021
- 18686
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Effect of Hf doping on He behavior in tritium storage material ZrCoKong, Xianggang / Yu, You / Shen, Yanhong / Song, Jiangfeng et al. | 2021
- 18694
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The extrinsic nature of double broadband photoluminescence from the BaTiO3 perovskite: generation of white light emittersClabel H., J. L. / Nicolodelli, G. / Lozano C., G. / G. Rivera, V. A. / Ferreira, S. O. / Pinto, Alexandre H. / Li, M. Siu / Marega, E. et al. | 2021
- 18707
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Oxidation of HOSO&z.rad; by Cl&z.rad;: a new source of SO2 in the atmosphere?Kumar, Amit / Mallick, Subhasish / Kumar, Pradeep et al. | 2021
- 18712
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First-principles prediction of strain-induced gas-sensing tuning in tin sulfideQin, Yuxiang / Shen, Xin / Bai, Yinan et al. | 2021
- 18724
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The NV−⋯N+ charged pair in diamond: a quantum-mechanical investigationFerrari, Anna Maria / El-Kelany, Khaled E. / Gentile, Francesco Silvio / D’Amore, Maddalena / Dovesi, Roberto et al. | 2021
- 18734
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Bonding analysis of water clusters using quasi-atomic orbitalsGalvez Vallejo, Jorge L. / Heredia, Juan Duchimaza / Gordon, Mark S. et al. | 2021
- 18744
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A Dirac nodal surface semi-metallic carbon-based structure as a universal anode material for metal-ion batteries with high performanceZhang, Shouren / Liu, Huili / Zhang, Yadan / Wang, Shuaiwei / Yang, Baocheng et al. | 2021
- 18752
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Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure: a first-principles studyBafekry, A. / Faraji, M. / Fadlallah, M. M. / Jappor, H. R. / Karbasizadeh, S. / Ghergherehchi, M. / Sarsari, I. Abdolhosseini / Ziabari, A. Abdolahzadeh et al. | 2021
- 18760
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A first-principles study of phthalocyanine-based multifunctional spintronic molecular devicesSong, Yang / Wang, Chuan-Kui / Chen, Gang / Zhang, Guang-Ping et al. | 2021
- 18770
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Two-dimensional metallic carbon allotrope with multiple rings for ion batteriesCheng, Zishuang / Zhang, Xiaoming / Zhang, Hui / Gao, Jianbo / Liu, Heyan / Yu, Xiao / Dai, Xuefang / Liu, Guodong / Chen, Guifeng et al. | 2021
- 18777
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Enthalpy formation of fluorene: a challenging problem for theory or experiment?Dorofeeva, Olga V. / Druzhinina, Anna I. et al. | 2021
- 18784
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Metallic VS2/graphene heterostructure as an ultra-high rate and high-specific capacity anode material for Li/Na-ion batteriesLiu, Bo / Gao, Tianyu / Liao, Peiguang / Wen, Yufeng / Yao, Mingjia / Shi, Siqi / Zhang, Wenqing et al. | 2021
- 18794
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Competition and conversion between pnicogen bonds and hydrogen bonds involving prototype organophosphorus compoundsJing, Xinyue / Zeng, Yanli / Zhang, Xueying / Meng, Lingpeng / Li, Xiaoyan et al. | 2021
- 18806
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Quantum-state-dependent decay rates of electrostatically trapped Rydberg NO moleculesRayment, M. H. / Hogan, S. D. et al. | 2021
- 18823
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Propensity, free energy contributions and conformation of primary n-alcohols at a water surfaceEkholm, Victor / Caleman, Carl / Hub, Jochen S. / Wohlert, Malin et al. | 2021
- 18830
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Surface amplification of tetraphenylporphyrin overtone and combination Raman bands in drop coating deposition Raman (DCDR) on electrically conductive surfacesMilana, Phutri / Suendo, Veinardi / Pebriani, Tika / Steky, Fry V. / Benu, Didi P. / Nurhayati, / Radiman, Cynthia L. et al. | 2021
- 18843
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Molecular mechanisms of resveratrol and EGCG in the inhibition of Aβ42 aggregation and disruption of Aβ42 protofibril: similarities and differencesLi, Fangying / Zhan, Chendi / Dong, Xuewei / Wei, Guanghong et al. | 2021
- 18855
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Photophysical properties of a boron analogue of coumarinWang, Huayi / Schrage, Briana R. / Takematsu, Kana / Ziegler, Christopher J. et al. | 2021
- 18863
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Dimension effect on ferroelectricity: a first-principles study on GeS nanoribbonsSu, Haishan / Hu, Ting / Kan, Erjun et al. | 2021
- 18869
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Thickness-dependent anisotropic transport of phonons and charges in few-layered PdSe2Zhang, Kai-Cheng / Cheng, Lin-Yuan / Shen, Chen / Li, Yong-Feng / Liu, Yong / Zhu, Yan et al. | 2021
- 18885
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Effects of surface contamination on the interfacial properties of CO2/water/calcite systemsThi Bao Le, Tran / Divine-Ayela, Candice / Striolo, Alberto / Cole, David R. et al. | 2021
- 18893
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Position effects of the graphene-origami actuators on the rotation of a CNT nanomotorCai, Kun / Sun, Sreykeo / Shi, Jiao / Zhang, Chao / Zhang, Yingyan et al. | 2021
- 18899
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Benchmarking dispersion-corrected DFT methods for the evaluation of materials with anisotropic properties: structural, electronic, dielectric, optical and vibrational analysis of calcite (CaCO3, space group R3&cmb.macr;c)Ulian, Gianfranco / Moro, Daniele / Valdrè, Giovanni et al. | 2021
- 18908
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Designing an alkali-metal-like superatom Ca3B for ambient nitrogen reduction to ammoniaZhang, Xiao-Ling / Ye, Ya-Ling / Zhang, Li / Li, Xiang-Hui / Yu, Dan / Chen, Jing-Hua / Sun, Wei-Ming et al. | 2021
- 18916
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A valence balancing rule for the design of bimetallic phosphides targeting high thermoelectric performanceLiu, Qinxi / Liu, Yinqiao / Xing, Jianpei / Jiang, Xue / Zhao, Jijun et al. | 2021
- 18925
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Dissecting the effects of water guest adsorption and framework breathing on the AlO4(OH)2 centres of metal–organic framework MIL-53 (Al) by solid state NMR and structural analysisKhudozhitkov, Alexander E. / Arzumanov, Sergei S. / Toktarev, Alexander V. / Cherepanova, Svetlana V. / Gabrienko, Anton A. / Kolokolov, Daniil I. / Stepanov, Alexander G. et al. | 2021
- 18930
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Revealing the high-resolution structures and electronic properties of ZnTPP and its derivatives formed by thermally induced cyclodehydrogenation on Au(111)Xiong, Wei / Ren, Xiang / Da, Binbin / Zhang, Yong / Zhang, Hui / Lu, Jianchen / Cai, Jinming et al. | 2021
- 18936
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On the question of steric repulsion versus noncovalent attractive interactions in chiral phosphoric acid catalyzed asymmetric reactionsTribedi, Soumi / Kitaura, Kazuo / Nakajima, Takahito / Sunoj, Raghavan B. et al. | 2021
- 18951
-
Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with a huge excitonic effectShu, Huabing et al. | 2021
- 18958
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Impact of fluorination and chlorination on the electronic structure, topology and in-plane ring normal modes of pyridinesBenassi, Enrico / Vaganova, Tamara / Malykhin, Evgenij / Fan, Haiyan et al. | 2021
- 18975
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Massive dipoles across the metal–semiconductor cluster interface: towards chemically controlled rectificationBista, Dinesh / Sengupta, Turbasu / Khanna, Shiv N. et al. | 2021
- 18983
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Crown ethers in hydrogenated grapheneGuo, Kai / Liu, Sitong / Tu, Haoming / Wang, Zhikun / Chen, Liang / Lin, Haiqing / Miao, Maosheng / Xu, Jing / Liu, Wei et al. | 2021
- 18990
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Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics studyLemke, Kono H. et al. | 2021
- 18999
-
Exploration on the drug solubility enhancement in aqueous medium with the help of endo-functionalized molecular tubes: a computational approachPaul, Rabindranath / Paul, Sandip et al. | 2021
- 19011
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DPD simulations on mixed polymeric DOX-loaded micelles assembled from PCL-SS-PPEGMA/PDEA–PPEGMA and their dual pH/reduction-responsive releaseYang, Zexiong / Zhao, Haiqian / Wang, Delin / Yin, Li / Cai, Kenxiang / Lin, Zehua / Chen, Tao / Yang, Chufen et al. | 2021
- 19022
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Kinetic Monte Carlo simulations of self-organization of Ge islands on Si(001)Ghosh, Paramita / Gupta, Nidhi / Dhankhar, Monika / Ranganathan, Madhav et al. | 2021
- 19032
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Adsorption of water in Na-LTA zeolites: an ab initio molecular dynamics investigationRandrianandraina, Joharimanitra / Badawi, Michael / Cardey, Bruno / Grivet, Manuel / Groetz, Jean-Emmanuel / Ramseyer, Christophe / Anzola, Freddy Torrealba / Chambelland, Caroline / Ducret, Didier et al. | 2021
- 19043
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Self-catalytic mechanism of prebiotic reactions: from formamide to pterins and guanineEnchev, Venelin / Slavova, Sofia et al. | 2021
- 19071
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Adsorption and reaction mechanisms of single and double H2O molecules on graphene surfaces with defects: a density functional theory studyLiang, Zeng / Li, Kejiang / Wang, Ziming / Bu, Yushan / Zhang, Jianliang et al. | 2021
- 19083
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Correction: Flexible lipid nanomaterials studied by NMR spectroscopyMallikarjunaiah, K. J. / Kinnun, Jacob J. / Petrache, Horia I. / Brown, Michael F. et al. | 2021
- 19084
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Expression of concern: Preparation and characterization of nano-sized Pt–Ru/C catalysts and their superior catalytic activities for methanol and ethanol oxidationSimpson, Anna et al. | 2021
- 19085
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Inside back cover| 2021
- 19086
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Back cover| 2021