New insight into the structure of thiolated gold clusters: a structural prediction of the Au187(SR)68 cluster (English)
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- New search for: Tlahuice-Flores, A.
- New search for: Tlahuice-Flores, A.
In:
Physical Chemistry Chemical Physics
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17
, 8
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5551-5555
;
2015
- Article (Journal) / Electronic Resource
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Title:New insight into the structure of thiolated gold clusters: a structural prediction of the Au187(SR)68 cluster
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Contributors:Tlahuice-Flores, A. ( author )
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Published in:Physical Chemistry Chemical Physics ; 17, 8 ; 5551-5555
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2015-02-10
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Size:5 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 17, Issue 8
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.
- 6009
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A QCT study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the O(3P) + CH4 (νi = 0, 1; i = 1, 3) reactionEspinosa-Garcia, J. / Rangel, C. / Garcia-Bernaldez, J. C. et al. | 2015
- 565
-
On the crossroads of current polyelectrolyte theory and counterion-specific effectsElectronic supplementary information (ESI) available: Experimental details, additional neutron and X-ray scattering data. See DOI: 10.1039/c4cp05469eRollet, Anne-Laure et al. | 2015
- 566
-
Binary cooperative NiCo2O4 on the nickel foams with quasi-two-dimensional precursors: a bridge between 'supercapacitor' and 'battery' in electrochemical energy storageElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05228eQu, Liangti et al. | 2015
- 567
-
Physical state and acidity of inorganic sulfate can regulate the production of secondary organic material from isoprene photooxidation productsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp04942jMcKinney, Karena et al. | 2015
- 5704
-
Insights into the effects of mutations on Cren7–DNA binding using molecular dynamics simulations and free energy calculationsChen, Lin / Zheng, Qing-Chuan / Zhang, Hong-Xing et al. | 2015
- 584
-
Extensive theoretical studies on two new members of the FOX-7 family: 5-(dinitromethylene)-1,4-dinitramino-tetrazole and 1,1′-dinitro-4,4′-diamino-5,5′-bitetrazole as energetic compoundsElectronic supplementary information (ESI) available:. See DOI: 10.1039/c4cp04883kZhang, Tong-Lai et al. | 2015
- 585
-
Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragmentsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05175kShkir, Mohd et al. | 2015
- 5901
-
The direct and precursor mediated dissociation rates of H2 on a Ni(111) surfaceWang, Wenji / Zhao, Yi et al. | 2015
- 616
-
Conformational dynamics of carbohydrates: Raman optical activity of d-glucuronic acid and N-acetyl-d-glucosamine using a combined molecular dynamics and quantum chemical approachElectronic supplementary information (ESI) available: Calculated ROA spectra for the 4 individual GlcNAc conformers using the OPTALL and OPTGlcNAc approaches. See DOI: 10.1039/c4cp05517aCheeseman, James R et al. | 2015
- 6028
-
Tensile strain induced half-metallicity in graphene-like carbon nitrideLi, Hengshuai / Hu, Haiquan / Bao, Chunjiang / Hua, Juan / Zhou, Hongcai / Liu, Xiaobiao / Liu, Xiangdong / Zhao, Mingwen et al. | 2015
- 636
-
Nonlinear absorption, nonlinear scattering, and optical limiting properties of MoS2-ZnO composite-based organic glassesElectronic supplementary information (ESI) available: Comparison of the high-magnification TEM images of MoS2 between MoS2-ZnO. See DOI: 10.1039/c4cp05227gQu, Bin et al. | 2015
- 644
-
Facile synthesis and enhanced microwave absorption properties of novel hierarchical heterostructures based on a Ni microsphere-CuO nano-rice core-shell compositeElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05229cFan, Bingbing et al. | 2015
- 653
-
Effects of the electron polarization on dynamic nuclear polarization in solidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05625fGoldfarb, D et al. | 2015
- 666
-
Large protonation-gated photochromism of an OPE-embedded difurylperfluorocyclopenteneElectronic supplementary information (ESI) available: It refers to the topics: (1) system of equations for calculating the equilibrium concentrations of the species B, BH+, BH22+, HA and A−; (2) absorbance/absorbance diagrams for the spectral change on titration of So by TFAH; (3) simulated spectra of the three protolytic forms; (4) defining a pHnon-aq in a non-aqueous aprotic solvent; (5) calculation of the fractions of the protolytic forms during forward and back titration; (6) derivations of the pH dependent quantum yields of individual protolytic forms. See DOI: 10.1039/c4cp05258gHuhn, Thomas et al. | 2015
- 676
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The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp04976dInfante, Ivan et al. | 2015
- 687
-
Developing functionalized Fe3O4-Au nanoparticles: a physico-chemical insightElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05854bLuchini, Alessandra et al. | 2015
- 698
-
Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitorsElectronic supplementary information (ESI) available: Table S1. The individual energy components of the binding free energies predicted by MM/GBSA based on three different solute dielectric constants (kcal mol−1); Fig. S1. Correlations between the experimental bioactivities and the docking scores based on different conformations extracted from the MD trajectories for (a) 4FNZ and (b) 4DCE; Fig. S2. Correlations between the experimental bioactivities and (a) nonpolar energy components or (b) polar energy components based on three different solute dielectric constants. See DOI: 10.1039/c4cp05440gLi, Dan et al. | 2015
- 5493
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Front cover| 2015
- 5495
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Contents list| 2015
- 5514
-
Classical nucleation theory of homogeneous freezing of water: thermodynamic and kinetic parametersIckes, Luisa / Welti, André / Hoose, Corinna / Lohmann, Ulrike et al. | 2015
- 5538
-
Competition between electron transfer, trapping, and recombination in CdS nanorod–hydrogenase complexesUtterback, James K. / Wilker, Molly B. / Brown, Katherine A. / King, Paul W. / Eaves, Joel D. / Dukovic, Gordana et al. | 2015
- 5543
-
Dynamic spreading of a nanosized droplet on a solid in an electric fieldSong, F. H. / Li, B. Q. / Li, Y. et al. | 2015
- 5547
-
Synergistic photocatalytic hydrogen evolution over oxide nanosheets combined with photochemically inert additivesNakato, Teruyuki / Fujita, Takako / Mouri, Emiko et al. | 2015
- 5551
-
New insight into the structure of thiolated gold clusters: a structural prediction of the Au187(SR)68 clusterTlahuice-Flores, A. et al. | 2015
- 5556
-
Abnormal thermal expansion properties of cubic NaZn13-type La(Fe,Al)13 compoundsLi, Wen / Huang, Rongjin / Wang, Wei / Zhao, Yuqiang / Li, Shaopeng / Huang, Chuanjun / Li, Laifeng et al. | 2015
- 5561
-
Gas-phase spectroscopy of singly reduced tris(bipyridine)ruthenium ions, Ru(bipy)3+Byskov, Camilla Skinnerup / Weber, J. Mathia / Nielsen, Steen Brøndsted et al. | 2015
- 5565
-
A facile electrochemical route to the preparation of uniform and monoatomic copper shells for gold nanoparticlesGründer, Y. / Ramasse, Q. M. / Dryfe, R. A. W. et al. | 2015
- 5569
-
Semiconductor–metal transition induced by nanoscale stabilizationHörmann, Nicolas G. / Gross, Axel / Kaghazchi, Payam et al. | 2015
- 5574
-
Contact angles of surfactant solutions on heterogeneous surfacesMilne, A. J. B. / Elliott, J. A. W. / Amirfazli, A. et al. | 2015
- 5586
-
Confinement of massless Dirac fermions in the graphene matrix induced by the B/N heteroatomsYu, Shansheng / Zheng, Weitao / Ao, Zhimin / Li, Sean et al. | 2015
- 5594
-
Modeling of catalytically active metal complex species and intermediates in reactions of organic halides electroreductionLytvynenko, Anton S. / Kolotilov, Sergey V. / Kiskin, Mikhail A. / Eremenko, Igor L. / Novotortsev, Vladimir M. et al. | 2015
- 5606
-
Binary cooperative NiCo2O4 on the nickel foams with quasi-two-dimensional precursors: a bridge between ‘supercapacitor’ and ‘battery’ in electrochemical energy storagePeng, Tao / Qian, Zhongyu / Wang, Jun / Qu, Liangti / Wang, Peng et al. | 2015
- 5613
-
N,F-monodoping and N/F-codoping effects on the electronic structures and optical performances of Zn2GeO4Li, Yulu / Ding, Kaining / Cheng, Beisi / Zhang, Yongfan / Lu, Yunpeng et al. | 2015
- 5624
-
On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculationsFeng, Gang / Hou, Gao-Lei / Xu, Hong-Guang / Zeng, Zhen / Zheng, Wei-Jun et al. | 2015
- 5632
-
On the interaction of water-soluble binders and nano silicon particles: alternative binder towards increased cycling stability at elevated temperaturesKlamor, S. / Schröder, M. / Brunklaus, G. / Niehoff, P. / Berkemeier, F. / Schappacher, F. M. / Winter, M. et al. | 2015
- 5642
-
Disorder engineering of undoped TiO2 nanotube arrays for highly efficient solar-driven oxygen evolutionSalari, M. / Aboutalebi, S. H. / Aghassi, A. / Wagner, P. / Mozer, A. J. / Wallace, G. G. et al. | 2015
- 5650
-
On the crossroads of current polyelectrolyte theory and counterion-specific effectsMalikova, Natalie / Rollet, Anne-Laure / Čebašek, Sašo / Tomšič, Matija / Vlachy, Vojko et al. | 2015
- 5659
-
Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2Tasinato, Nicola / Grimme, Stefan et al. | 2015
- 5670
-
Physical state and acidity of inorganic sulfate can regulate the production of secondary organic material from isoprene photooxidation productsKuwata, Mikinori / Liu, Yingjun / McKinney, Karena / Martin, Scot T. et al. | 2015
- 5679
-
Adsorption and corrosion inhibition effect of Schiff base molecules on the mild steel surface in 1 M HCl medium: a combined experimental and theoretical approachSaha, Sourav Kr. / Dutta, Alokdut / Ghosh, Pritam / Sukul, Dipankar / Banerjee, Priyabrata et al. | 2015
- 5691
-
An ultrafast molecular rotor based ternary complex in a nanocavity: a potential “turn on” fluorescence sensor for the hydrocarbon chainMurudkar, Sushant / Mora, Aruna K. / Singh, Prabhat K. / Bandyopadhyay, Tusar / Nath, Sukhendu et al. | 2015
- 5712
-
The fundamental flaw of the HSAB principle is revealed by a complete speciation analysis of the [PtCl6−nBrn]2− (n = 0–6) systemGerber, W. J. / van Wyk, P.-H. / van Niekerk, D. M. E. / Koch, K. R. et al. | 2015
- 5725
-
The binding and insertion of imidazolium-based ionic surfactants into lipid bilayers: the effects of the surfactant size and salt concentrationLee, Hwankyu / Jeon, Tae-Joon et al. | 2015
- 5734
-
Structural and dynamical anomalies of soft particles interacting through harmonic repulsionsOuyang, Wenze / Sun, Bin / Sun, Zhiwei / Xu, Shenghua et al. | 2015
- 5743
-
Delocalized quantum states enhance photocell efficiencyZhang, Yiteng / Oh, Sangchul / Alharbi, Fahhad H. / Engel, Gregory S. / Kais, Sabre et al. | 2015
- 5751
-
Thermal and shape stability of high-index-faceted rhodium nanoparticles: a molecular dynamics investigationZeng, Xiang-Ming / Huang, Rao / Wen, Yu-Hua / Sun, Shi-Gang et al. | 2015
- 5758
-
Sulfone-based electrolytes for aluminium rechargeable batteriesNakayama, Yuri / Senda, Yui / Kawasaki, Hideki / Koshitani, Naoki / Hosoi, Shizuka / Kudo, Yoshihiro / Morioka, Hiroyuki / Nagamine, Masayuki et al. | 2015
- 5767
-
Mechanisms of hydrogen bond formation between ionic liquids and cellulose and the influence of water contentRabideau, Brooks D. / Ismail, Ahmed E. et al. | 2015
- 5776
-
The synthesis of new double-donor chromophores with excellent electro-optic activity by introducing modified bridgesYang, Yuhui / Wang, Haoran / Liu, Fenggang / Yang, Dan / Bo, Shuhui / Qiu, Ling / Zhen, Zhen / Liu, Xinhou et al. | 2015
- 5785
-
Self-assembled trityl radical capsules – implications for dynamic nuclear polarizationMarin-Montesinos, I. / Paniagua, J. C. / Vilaseca, M. / Urtizberea, A. / Luis, F. / Feliz, M. / Lin, F. / Van Doorslaer, S. / Pons, M. et al. | 2015
- 5795
-
Correlation between stoichiometry and surface structure of the polar MgAl2O4(100) surface as a function of annealing temperatureJensen, Thomas N. / Rasmussen, Morten K. / Knudsen, Jan / Vlad, Alina / Volkov, Sergey / Lundgren, Edvin / Stierle, Andrea / Lauritsen, Jeppe V. et al. | 2015
- 5805
-
Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragmentsMuhammad, Shabbir / Ito, Soichi / Nakano, Masayoshi / Kishi, Ryohei / Yoneda, Kyohei / Kitagawa, Yasutaka / Shkir, Mohd / Irfan, Ahmad / Chaudhry, Aijaz R. / AlFaify, Salem et al. | 2015
- 5817
-
Tailoring the electronic structure of β-Ga2O3 by non-metal doping from hybrid density functional theory calculationsGuo, Weiyan / Guo, Yating / Dong, Hao / Zhou, Xin et al. | 2015
- 5817
-
Tailoring the electronic structure of b-Ga2O3 by non-metal doping from hybrid density functional theory calculationsGuo, W. / Guo, Y. / Dong, H. / Zhou, X. et al. | 2015
- 5826
-
An investigation of organic photovoltaics improvement via extension of the exciton lifetimeYao, En-Ping / Tsai, Yi-Jhe / Hsu, Wei-Chou et al. | 2015
- 5832
-
The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C80 (Ih) fullerenes–Zn-tetraphenyl porphyrin dyadsBasurto, Lui / Amerikheirabadi, Fatemeh / Zope, Rajendra / Baruah, Tunna et al. | 2015
- 5840
-
Extensive theoretical studies on two new members of the FOX-7 family: 5-(dinitromethylene)-1,4-dinitramino-tetrazole and 1,1′-dinitro-4,4′-diamino-5,5′-bitetrazole as energetic compoundsHe, Piao / Zhang, Jian-Guo / Wang, Kun / Yin, Xin / Jin, Xin / Zhang, Tong-Lai et al. | 2015
- 5840
-
Extensive theoretical studies on two new members of the FOX-7 family: 5-(dinitromethylene)-1,4-dinitramino-tetrazole and 1,1prime-dinitro-4,4prime-diamino-5,5prime-bitetrazole as energetic compoundsHe, P. / Zhang, J. G. / Wang, K. / Yin, X. / Jin, X. / Zhang, T. L. et al. | 2015
- 5849
-
Surface controlled reduction kinetics of nominally undoped polycrystalline CeO2Knoblauch, Nicole / Dörrer, Lar / Fielitz, Peter / Schmücker, Martin / Borchardt, Günter et al. | 2015
- 5861
-
Modeling laser induced molecule excitation using real-time time-dependent density functional theory: application to 5- and 6-benzyluracilBende, Attila / Toşa, Valer et al. | 2015
- 5872
-
Investigating the role of human serum albumin protein pocket on the excited state dynamics of indocyanine green using shaped femtosecond laser pulsesNairat, Muath / Konar, Arkaprabha / Kaniecki, Marie / Lozovoy, Vadim V. / Dantus, Marco et al. | 2015
- 5878
-
Hierarchical graphene@Fe3O4 nanocluster@carbon@MnO2 nanosheet array composites: synthesis and microwave absorption performanceWang, Lei / Huang, Ying / Li, Chao / Chen, Junjiao / Sun, Xu et al. | 2015
- 5887
-
Wobble pairs of the HDV ribozyme play specific roles in stabilization of active site dynamicsSripathi, Kamali N. / Banáš, Pavel / Réblová, Kamila / Šponer, Jiří / Otyepka, Michal / Walter, Nils G. et al. | 2015
- 5913
-
Long-lived nuclear spin states far from magnetic equivalenceRoy, Soumya Singha et al. | 2015
- 5923
-
Designing flexible energy and memory storage materials using cellulose modified graphene oxide nanocompositesKafy, Abdullahil / Sadasivuni, Kishor Kumar / Kim, Hyun-Chan / Akther, Asma / Kim, Jaehwan et al. | 2015
- 5932
-
Metal-enhanced luminescence in colloidal solutions of CdSe and metal nanoparticles: investigation of density dependence and optical band overlapRohner, Christian / Tavernaro, Isabella / Chen, Limei / Klar, Peter J. / Schlecht, Sabine et al. | 2015
- 5942
-
Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational studyJain, Anubhav / Hautier, Geoffroy / Ong, Shyue Ping / Dacek, Stephen / Ceder, Gerbrand et al. | 2015
- 5954
-
Metal–organic Kagome lattices M3(2,3,6,7,10,11-hexaiminotriphenylene)2 (M = Ni and Cu): from semiconducting to metallic by metal substitutionChen, Shuang / Dai, Jun / Zeng, Xiao Cheng et al. | 2015
- 5959
-
Insights into hydrogen bond donor promoted fixation of carbon dioxide with epoxides catalyzed by ionic liquidsLiu, Mengshuai / Gao, Kunqi / Liang, Lin / Wang, Fangxiao / Shi, Lei / Sheng, Li / Sun, Jianmin et al. | 2015
- 5966
-
Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systemsMonaco, Guglielmo / Porta, Paolo Della / Jabłoński, Mirosław / Zanasi, Riccardo et al. | 2015
- 5973
-
DNA mediated assembly of quantum dot–protoporphyrin IX FRET probes and the effect of FRET efficiency on ROS generationSingh, Seema / Chakraborty, Anirban / Singh, Vandana / Molla, Aniruddha / Hussain, Sahid / Singh, Manoj K. / Das, Prolay et al. | 2015
- 5982
-
Joint spectroscopic and theoretical investigation of cationic cyanine dye Astrazon Orange-R: solvent viscosity controlled relaxation of excited statesLey, Christian / Bordat, Patrice / di Stefano, Luciano H. / Remongin, Lola / Ibrahim, Ahmad / Jacques, Patrice / Allonas, Xavier et al. | 2015
- 5991
-
The theoretical investigation on the 4-(4-phenyl-4-a-naphthylbutadieny)-triphenylamine derivatives as hole transporting materials for perovskite-type solar cellsChi, W. J. / Li, Z. S. et al. | 2015
- 5991
-
The theoretical investigation on the 4-(4-phenyl-4-α-naphthylbutadieny)-triphenylamine derivatives as hole transporting materials for perovskite-type solar cellsChi, Wei-Jie / Li, Ze-Sheng et al. | 2015
- 5999
-
Probing hydrogen-bonding in binary liquid mixtures with terahertz time-domain spectroscopy: a comparison of Debye and absorption analysisTan, Nicholas Y. / Li, Ruoyu / Bräuer, Pierre / D'Agostino, Carmine / Gladden, Lynn F. / Zeitler, J. Axel et al. | 2015
- 6009
-
A QCT study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the O(3P) + CH4 (ni = 0, 1; i = 1, 3) reactionEspinosa-Garcia, J. / Rangel, C. / Garcia-Bernaldez, J. C. et al. | 2015
- 6016
-
Conformational dynamics of carbohydrates: Raman optical activity of d-glucuronic acid and N-acetyl-d-glucosamine using a combined molecular dynamics and quantum chemical approachMutter, Shaun T. / Zielinski, Françoi / Cheeseman, James R. / Johannessen, Christian / Popelier, Paul L. A. / Blanch, Ewan W. et al. | 2015
- 6036
-
Nonlinear absorption, nonlinear scattering, and optical limiting properties of MoS2–ZnO composite-based organic glassesQu, Bin / Ouyang, Qiuyun / Yu, Xianbo / Luo, Wenhe / Qi, Lihong / Chen, Yujin et al. | 2015
- 6044
-
Facile synthesis and enhanced microwave absorption properties of novel hierarchical heterostructures based on a Ni microsphere–CuO nano-rice core–shell compositeZhao, Biao / Shao, Gang / Fan, Bingbing / Zhao, Wanyu / Zhang, Rui et al. | 2015
- 6053
-
Effects of the electron polarization on dynamic nuclear polarization in solidsHovav, Y. / Shimon, D. / Kaminker, I. / Feintuch, A. / Goldfarb, D. / Vega, S. et al. | 2015
- 6066
-
Large protonation-gated photochromism of an OPE-embedded difurylperfluorocyclopenteneWolf, Jannic / Huhn, Thoma / Steiner, Ulrich E. et al. | 2015
- 6076
-
The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles studyAzpiroz, Jon M. / Ugalde, Jesus M. / Etgar, Lioz / Infante, Ivan / De Angelis, Filippo et al. | 2015
- 6087
-
Developing functionalized Fe3O4–Au nanoparticles: a physico-chemical insightLuchini, Alessandra / Vitiello, Giuseppe / Rossi, Francesca / Ruiz De Ballesteros, Odda / Radulescu, Aurel / D’Errico, Gerardino / Montesarchio, Daniela / de Julián Fernández, César / Paduano, Luigi et al. | 2015
- 6098
-
Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitorsKong, Xiaotian et al. | 2015
- 6114
-
Buckybowl superatom states: a unique route for electron transport?Zoppi, L. / Martin-Samos, L. / Baldridge, K. K. et al. | 2015
- 6122
-
Unexpected efficiency boosting in CO2-microemulsions: a cyclohexane depletion zone near the fluorinated surfactants evidenced by a systematic SANS contrast variation studyPütz, Y. / Grassberger, L. / Lindner, P. / Schweins, R. / Strey, R. / Sottmann, T. et al. | 2015
- 6135
-
Back cover| 2015
-
Correlation between stoichiometry and surface structure of the polar MgAl2O4(100) surface as a function of annealing temperatureElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05878jKnudsen, Jan et al. | 2015