Origin of distinct structural symmetry of the neopentane cation in the ground electronic state compared to the methane cation (Englisch)
Nationallizenz
- Neue Suche nach: Mondal, T.
- Neue Suche nach: Mondal, T.
In:
Physical Chemistry Chemical Physics
;
18
, 15
;
10459-10472
;
2016
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Origin of distinct structural symmetry of the neopentane cation in the ground electronic state compared to the methane cation
-
Beteiligte:Mondal, T. ( Autor:in )
-
Erschienen in:Physical Chemistry Chemical Physics ; 18, 15 ; 10459-10472
-
Verlag:
- Neue Suche nach: The Royal Society of Chemistry
-
Erscheinungsdatum:13.04.2016
-
Format / Umfang:14 pages
-
ISSN:
-
Coden:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Datenquelle:
Inhaltsverzeichnis – Band 18, Ausgabe 15
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 14
-
Electrochemical properties of a thermally expanded magnetic graphene composite with a conductive polymerElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00311gAhmed, Mahmoud M. M et al. | 2016
- 15
-
Palladium-atom catalyzed formic acid decomposition and the switch of reaction mechanism with temperatureElectronic supplementary information (ESI) available: Transition structures and intermediates for PdCO catalysed FAD; free-energy profiles at 600 K and 900 K. See DOI: 10.1039/c6cp00186fHe, Nan et al. | 2016
- 10600
-
Phenomenological thermodynamics and the structure formation mechanism of the CuTi2S4 rhombohedral phaseTalanov, Michail V. / Shirokov, Vladimir B. / Talanov, Valery M. et al. | 2016
- 17
-
Local electric fields and molecular properties in heterogeneous environments through polarizable embeddingList, Nanna Holmgaard et al. | 2016
- 10018
-
Revisiting the thermodynamic modelling of type I gas–hydroquinone clathratesConde, M. M. / Torré, J. P. / Miqueu, C. et al. | 2016
- 119
-
Electrochemical oxidation of 2-propanol over platinum and palladium electrodes in alkaline media studied by in situ attenuated total reflection infrared spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07518aOkanishi, Takeou et al. | 2016
- 121
-
Calibration of 57Fe Mössbauer constants by first principlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07882bCasassa, Silvia et al. | 2016
- 127
-
Tuning protein-protein interactions using cosolvents: specific effects of ionic and non-ionic additives on protein phase behaviorElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07285aHansen, Jan et al. | 2016
- 127
-
An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analoguesElectronic supplementary information (ESI) available: Fig. S1-S9 and Tables S1-S15. See DOI: 10.1039/c6cp00490cLjubi, Ivan et al. | 2016
- 10320
-
Ab initio modelling of methane hydrate thermophysical propertiesJendi, Z. M. / Servio, P. / Rey, A. D. et al. | 2016
- 10309
-
Phase diagrams of diblock copolymers in electric fields: a self-consistent field theory studyWu, Ji / Wang, Xianghong / Ji, Yongyun / He, Linli / Li, Shiben et al. | 2016
- 141
-
Effects of substituent branching and chirality on the physical properties of ionic liquids based on cationic ruthenium sandwich complexesElectronic supplementary information (ESI) available: DSC charts (Fig. S1), molecular structures of [2][PF6] and [3][FSA] in the solid state (Fig. S2), viscosity data (Tables S1-S3), and crystallographic parameters (Table S4). CCDC 1403776 ([2][PF6]), 1403774 ([3][PF6]), and 1403775 ([3][FSA]). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cp00643dHigashi, Tomomi et al. | 2016
- 10049
-
Intraparticulate speciation analysis of soft nanoparticulate metal complexes. The impact of electric condensation on the binding of Cd2+/Pb2+/Cu2+ by humic acidsTown, Raewyn M. / van Leeuwen, Herman P. et al. | 2016
- 10550
-
Thermophysical properties of LiCoO2–LiMn2O4 blended electrode materials for Li-ion batteriesGotcu, Petronela / Seifert, Hans J. et al. | 2016
- 157
-
Force field development and simulations of senior dialkyl sulfoxidesElectronic supplementary information (ESI) available: Fig. S1-S3 provide additional validation of the derived models by comparison versus experimental data. See DOI: 10.1039/c5cp08006aChaban, Vitaly V et al. | 2016
- 10059
-
A DFT-based comparative equilibrium study of thermal dehydration and hydrolysis of CaCl2 hydrates and MgCl2 hydrates for seasonal heat storagePathak, Amar Deep / Nedea, Silvia / Zondag, Herbert / Rindt, Camilo / Smeulders, David et al. | 2016
- 163
-
Multidimensional operando analysis of macroscopic structure evolution in lithium sulfur cells by X-ray radiographyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01020bRisse, S et al. | 2016
- 10650
-
Back cover| 2016
- 167
-
Enhanced thermoelectric properties of graphene oxide patterned by nanoroadsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01012aZhou, Si et al. | 2016
- 181
-
Roles of the scalar and vector components of the solvation effects on the vibrational properties of hydrogen- or halogen-bond accepting stretching modesElectronic supplementary information (ESI) available: Hydrogen- or halogen-bond distances plotted against the relative potential energies; the vibrational frequencies and the force constants of the S&z.dbd;O stretching modes of the DMSO-13C2 nH2O complexes (n = 1-3); the structural and vibrational properties of the N-methylacetamide-d1 BrF 1 : 1 complex. See DOI: 10.1039/c5cp08008hTorii, Hajime et al. | 2016
- 9902
-
First principles study of confinement effects for oxygen vacancies in BaZrO3 (001) ultra-thin filmsArrigoni, Marco / Bjørheim, Tor S. / Kotomin, Eugene / Maier, Joachim et al. | 2016
- 999
-
Dehydrogenation of methanol to formaldehyde catalyzed by pristine and defective ceria surfacesThis manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan.Electronic supplementary information (ESI) available: NEB paths for C-H cleavage and formaldehyde conversion on the pristine and defective (111), (100), and (110) ceria surfaces; energy profiles for methanol conversion to formaldehyde on the pristine (100) surface comparing the relative position of the coadsorbed hydrogen, on the defective (100) surface comparing conversion over a vacancy and next to a vacancy, on the defective (110) surface comparing hydrogen transfer to different neighbouring surface oxygen atoms; plot of methanol adsorption energies versus Ce coordination number; and projected density of state comparing surface oxygen to which hydrogen is transferred and a 4th layer oxygen for methoxy on the pristine and defective (111), (100), and (110) ceria surfaces. See DOI: 10.1039/c6cp00151cBeste, Ariana et al. | 2016
- 9909
-
A PYP chromophore acts as a ‘photoacid’ in an isolated hydrogen bonded complexAndersen, Lars H. / Bochenkova, Anastasia V. / Houmøller, Jørgen / Kiefer, Hjalte V. / Lattouf, Elie / Stockett, Mark H. et al. | 2016
- 1116
-
Synthesis and thermodynamic study of transition metal ion (Mn2+, Co2+, Cu2+, and Zn2+) exchanged zeolites A and YElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07918gWu, Lili et al. | 2016
- 1123
-
Sulfur antisite-induced intrinsic high-temperature ferromagnetism in Ag2S:Y nanocrystalsElectronic supplementary information (ESI) available: Additional EDS and XPS analyses and TEM images. See DOI: 10.1039/c5cp07690kWang, Pan et al. | 2016
- 1129
-
A designed lipopeptide with a leucine zipper as an imbedded on/off switch for lipid bilayersElectronic supplementary information (ESI) available: Figure with differential scanning calorimetry measurements of liposomes. See DOI: 10.1039/c6cp00378hWang, Sijia et al. | 2016
- 1138
-
Novel scroll peapod produced by spontaneous scrolling of graphene onto fullerene stringElectronic supplementary information (ESI) available: Video 1. A novel scroll peapod produced by the scrolling of graphene onto a C180 string. See DOI: 10.1039/c6cp00385kXu, Shuqiong et al. | 2016
- 10144
-
Kinetic isotope effects for fast deuterium and proton exchange ratesCanet, Estel / Mammoli, Daniele / Kadeřávek, Pavel / Pelupessy, Philippe / Bodenhausen, Geoffrey et al. | 2016
- 10152
-
First-principles investigations of transition-metal doped bilayer WS2Yang, Yi / Fan, Xiao-Li / Pan, Rui / Guo, Wen-Jun et al. | 2016
- 1158
-
Transfer of complexed and dissociated ionic species at soft interfaces: a voltammetric study of chemical kinetic and diffusional effectsLaborda, Eduardo et al. | 2016
- 1173
-
Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyiteElectronic supplementary information (ESI) available: Further information on the structures generated by AIRSS, alternative structural models, supercell calculations, total enthalpies of all computed structures and further information on 1H/2H NMR parameters. Example input and all raw output files from AIRSS and CASTEP NMR calculations are also included. See DOI: 10.1039/c6cp01529hMoran, Robert F et al. | 2016
- 1218
-
The oxygen reduction reaction (ORR) on reduced metals: evidence for a unique relationship between the coverage of adsorbed oxygen species and adsorption energyElectronic supplementary information (ESI) available: Voltammograms, potentiostatic waveforms, chronoamperograms and cottrell plots, estimation of the adsorption energies, of the electrode electroactive area and of the oxygen coverage, ORR kinetic currents. See DOI: 10.1039/c6cp00106hPerry, S. C et al. | 2016
- 1224
-
Photocatalytic chemistry of methanol on rutile TiO2(011)-(2 × 1)Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00556jWang, Zhiqiang et al. | 2016
- 1241
-
Atmospheric fates of Criegee intermediates in the ozonolysis of isopreneElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00053cNguyen, Tran B et al. | 2016
- 1255
-
Construction of inorganic-organic 2D/2D WO3/g-C3N4 nanosheet arrays toward efficient photoelectrochemical splitting of natural seawaterElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00353bLi, Yuangang et al. | 2016
- 10262
-
Phase transition characteristics in the conductivity of VO2(A) nanowires: size and surface effectsWang, C. Q. / Shao, Jian / Liu, X. L. / Chen, Yun / Xiong, W. M. / Zhang, X. Y. / Zheng, Yue et al. | 2016
- 1281
-
Biexponential photon antibunching: recombination kinetics within the Förster-cycle in DMSOElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00718jVester, Michael et al. | 2016
- 1289
-
The ultrafast reactions in the photochromic cycle of water-soluble fulgimide photoswitchesElectronic supplementary information (ESI) available: Supplementary figures. See DOI: 10.1039/c5cp06866eSlavov, C et al. | 2016
- 1329
-
Controlling electron emission from the photoactive yellow protein chromophore by substitution at the coumaric acid groupElectronic supplementary information (ESI) available: Synthesis of S-methyl (E)-3-(4-hydroxyphenyl)prop-2-enethioate (pCT). Coordinates of the optimised geometries of the deprotonared anions. See DOI: 10.1039/c6cp00565aParkes, Michael A et al. | 2016
- 1337
-
Fine-tuning of microsolvation and hydrogen bond interaction regulates substrate channelling in the course of flavonoid biosynthesisElectronic supplementary information (ESI) available: Structural analysis of DFR-LAR complexes and DFR-LAR docking solutions. Experimental free energy of binding vs. ATTRACT score; egress routes from DFR and LAR active sites; description of DFR and LAR active sites; electrostatic pattern during the diffusion process; and experimental procedures. See DOI: 10.1039/c5cp05059fDiharce, Julien et al. | 2016
- 10346
-
Weak-field laser phase modulation coherent control of asymptotic photofragment distributionsGarcía-Vela, A. et al. | 2016
- 1355
-
Cyclic voltammetry as a sensitive method for in situ probing of chemical transformations in quantum dotsElectronic supplementary information (ESI) available: Additional voltammograms of Au electrodes with adsorbed CdTe QDs, and voltammograms of thin film Te, Te-terminated and Cd-terminated CdTe electrodes. See DOI: 10.1039/c6cp01085gOsipovich, Nikolai P et al. | 2016
- 10362
-
Macroscopic alignment of chromonic liquid crystals using patterned substratesKim, Jeong Yeon / Nayani, Karthik / Jeong, Hyeon Su / Jeon, Hwan-Jin / Yoo, Hae-Wook / Lee, Eun Hyung / Park, Jung Ok / Srinivasarao, Mohan / Jung, Hee-Tae et al. | 2016
- 10367
-
Allosteric inhibition of c-Met kinase in sub-microsecond molecular dynamics simulations induced by its inhibitor, tivantinibYan, Maocai / Wang, Huiyun / Wang, Qibao / Zhang, Zhen / Zhang, Chunyan et al. | 2016
- 10375
-
Electrochemical lithiation/delithiation of SnP2O7 observed by in situ XRD and ex situ7Li/31P NMR, and 119Sn Mössbauer spectroscopyBezza, Ilham / Kaus, Maximilian / Riekehr, Lar / Pfaffmann, Luka / Doyle, Stephen / Indris, Sylvio / Ehrenberg, Helmut / Solhy, Abderrahim / Saadoune, Ismael et al. | 2016
- 1383
-
Structure and dynamics of proflavine association around DNAElectronic supplementary information (ESI) available: Figures showing average number of clusters of stacked proflavine in solution, convergence of PMF of dissociation of proflavine dimers, average number of proflavine associated with DNA, average number of clusters of stacked proflavine around DNA, RDF of Na+ and proflavine around DNA and distribution of different sizes of proflavine clusters around DNA. See DOI: 10.1039/c5cp07789cSasikala, Wilbee D et al. | 2016
- 1392
-
Transforming waste biomass with an intrinsically porous network structure into porous nitrogen-doped graphene for highly efficient oxygen reductionElectronic supplementary information (ESI) available: SEM, TEM and HR-TEM images, BET, part XPS spectra and their fitted results, and other electrochemical testing results. See DOI: 10.1039/c6cp00174bZhou, Huang et al. | 2016
- 1411
-
Electrochemical lithium-ion storage properties of quinone molecules encapsulated in single-walled carbon nanotubesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01103aIshii, Yosuke et al. | 2016
- 10419
-
The surface structure matters: thermal stability of phthalic acid anchored to atomically-defined cobalt oxide filmsXu, Tao / Schwarz, Matthia / Werner, Kristin / Mohr, Susanne / Amende, Max / Libuda, Jörg et al. | 2016
- 1428
-
Determination of nitroxide spin label conformations via PELDOR and X-ray crystallographyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01307dAbdullin, D et al. | 2016
- 1438
-
The effects of amine/nitro/hydroxyl groups on the benzene rings of redox additives on the electrochemical performance of carbon-based supercapacitorsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00211kHuang, Xuan et al. | 2016
- 1453
-
Loading the FeNiOOH cocatalyst on Pt-modified hematite nanostructures for efficient solar water oxidationElectronic supplementary information (ESI) available: CV curves, SEM images, HRTEM images, XRD, IPCE, XPS and XAS spectra. See DOI: 10.1039/c6cp01482hDeng, Jiujun et al. | 2016
- 10459
-
Origin of distinct structural symmetry of the neopentane cation in the ground electronic state compared to the methane cationMondal, T. et al. | 2016
- 1473
-
Characterization of Fe2+ ions in Fe,H/SSZ-13 zeolites: FTIR spectroscopy of CO and NO probe moleculesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00136jSzanyi, János et al. | 2016
- 1486
-
YSZ thin films with minimized grain boundary resistivityElectronic supplementary information (ESI) available: Whipple analysis of SIMS depth profiles. See DOI: 10.1039/c5cp08032kMills, Edmund M et al. | 2016
- 1492
-
Facile preparation of β-/γ-MgH2 nanocomposites under mild conditions and pathways to rapid dehydrogenationElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07762aXiao, Xuezhang et al. | 2016
- 1516
-
Enhancing the strain sensitivity of CoFe2O4 at low magnetic fields without affecting the magnetostriction coefficient by substitution of small amounts of Mg for FeElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00369aAnantharamaiah, P. N et al. | 2016
- 1528
-
Towards understanding the improved stability of palladium supported on TS-1 for catalytic combustionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00319bSetiawan, Adi et al. | 2016
- 1563
-
Cβ-H stretching vibration as a new probe for conformation of n-propanol in gaseous and liquid statesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00244gYu, Yuanqin et al. | 2016
- 1573
-
Simulation of lipid bilayer self-assembly using all-atom lipid force fieldsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07379kSkjevik, Åge A et al. | 2016
- 1585
-
The effect of hydrogen bonding propensity and enantiomeric composition on the dynamics of supercooled ketoprofen - dielectric, rheological and NMR studiesElectronic supplementary information (ESI) available: Description of the synthesis method of a racemic ketoprofen ester and its NMR characterization, additional results of dielectric relaxation studies including the evolution of the structural relaxation times in the T-p plane fitted with the use of the Avramov equation. See DOI: 10.1039/c6cp00578kAdrjanowicz, K et al. | 2016
- 10594
-
Composition dependent reactivity of titanium oxide clustersGuo, Yao / Li, Jian-Fu / Niu, Xinrui / Markovits, Alexi / Zhang, Rui-Qin et al. | 2016
- 1616
-
Dynamic nuclear polarization at 40 kHz magic angle spinningElectronic supplementary information (ESI) available: Experimental details, with supplementary tables and figures. See DOI: 10.1039/c6cp00839aChaudhari, Sachin R et al. | 2016
- 1623
-
Fission of multiply charged alkali clusters in helium droplets - approaching the Rayleigh limitPACS numbers: 36.40.Qv, 79.77.+g, 36.40.Wa, 36.40.Qv, 34.50.GbRenzler, Michael et al. | 2016
- 1637
-
Synthesis, physical properties and application of the zero-valent iron/titanium dioxide heterocomposite having high activity for the sustainable photocatalytic removal of hexavalent chromium in waterElectronic supplementary information (ESI) available: N2 adsorption-desorption isotherms of mesoporous pristine TiO2. Magnetic hysteresis loops, ZFC and FC magnetization curves of the nZVI@TiO2 photocatalyst after nine reaction cycles with UV irradiation and two reaction cycles without UV irradiation. A table with the derived values for the hysteresis parameters of the nZVI@TiO2 samples after reaction. A table of the Cr(vi) removal capacity of different adsorbents found in the literature. See DOI: 10.1039/c6cp01013jPetala, Eleni et al. | 2016
- 10647
-
Correction: Reversibility and two state behaviour in the thermal unfolding of oligomeric TIM barrel proteinsRomero-Romero, Sergio / Costas, Miguel / Rodríguez-Romero, Adela / Fernández-Velasco, D. Alejandro et al. | 2016
- 9857
-
Front cover| 2016
- 9858
-
Inside front cover| 2016
- 9859
-
Contents list| 2016
- 9883
-
Selective adsorption and efficient regeneration via smart adsorbents possessing thermo-controlled molecular switchesJiang, Yao / Tan, Peng / Cheng, Lei / Shan, Shu-Feng / Liu, Xiao-Qin / Sun, Lin-Bing et al. | 2016
- 9888
-
Nanowires with dislocations for ultralow lattice thermal conductivityAl-Ghalith, Jihong / Ni, Yuxiang / Dumitrică, Traian et al. | 2016
- 9893
-
Complete ligand loss in electron ionization of the weakly bound organometallic tungsten hexacarbonyl dimerNeustetter, Michael / Mauracher, Andrea / Limão-Vieira, Paulo / Denifl, Stephan et al. | 2016
- 9897
-
Spin-dependent deprotonation induced giant magnetocurrent in electrochemical cellsPan, Haiping / Shen, Yan / Duan, Jiashun / Lu, Kai / Hu, Bin et al. | 2016
- 9914
-
A ferrocene–azobenzene derivative showing unprecedented phase transition and better solubility upon UV irradiationZhang, Rui / Ji, Ya-Jian / Yang, Lan / Zhang, Yi / Kuang, Gui-Chao et al. | 2016
- 9918
-
New insights into water oxidation reactions from photocatalysis, electrocatalysis to chemical catalysis: an example of iron-based oxides doped with foreign elementsHuang, Jingwei / Du, Xiaoqiang / Feng, YingYing / Zhao, Yukun / Ding, Yong et al. | 2016
- 9922
-
Saturn-like charge-transfer complexes Li4&B36, Li5&B36+, and Li6&B362+: exohedral metalloborospherenes with a perfect cage-like B364− coreElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01279eTian, Wen-Juan et al. | 2016
- 9922
-
Saturn-like charge-transfer complexes Li4&B36, Li5&B36+, and Li6&B362+: exohedral metalloborospherenes with a perfect cage-like B364− coreTian, Wen-Juan / Chen, Qiang / Li, Hai-Ru / Yan, Miao / Mu, Yue-Wen / Lu, Hai-Gang / Zhai, Hua-Jin / Li, Si-Dian et al. | 2016
- 9927
-
Electrophoresis of pH-regulated nanoparticles: impact of the Stern layerMei, Lanju / Chou, Tzung-Han / Cheng, Yu-Shen / Huang, Ming-Jiang / Yeh, Li-Hsien / Qian, Shizhi et al. | 2016
- 9935
-
Molecular dynamics study on the nucleation of methane + tetrahydrofuran mixed guest hydrateWu, Jyun-Yi / Chen, Li-Jen / Chen, Yan-Ping / Lin, Shiang-Tai et al. | 2016
- 9948
-
Dynamic and static behavior of the H⋯π and E⋯π interactions in EH2 adducts of benzene π-system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysisHayashi, Satoko / Sugibayashi, Yuji / Nakanishi, Waro et al. | 2016
- 9948
-
Dynamic and static behavior of the Hp and Ep interactions in EH2 adducts of benzene p-system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysisHayashi, S. / Sugibayashi, Y. / Nakanishi, W. et al. | 2016
- 9961
-
Life of superoxide in aprotic Li–O2 battery electrolytes: simulated solvent and counter-ion effectsScheers, J. / Lidberg, D. / Sodeyama, K. / Futera, Z. / Tateyama, Y. et al. | 2016
- 9969
-
The O, OH and OOH-assisted selective coupling of methanol on Au–Ag(111)Zhong, Wenhui / Liang, Jinxia / Hu, Wei / Cao, Xinrui / Jia, Chuanyi / Jiang, Jun et al. | 2016
- 9979
-
Molecular simulations of cytochrome c adsorption on positively charged surfaces: the influence of anion type and concentrationPeng, Chunwang / Liu, Jie / Xie, Yun / Zhou, Jian et al. | 2016
- 9990
-
Dehydrogenation of methanol to formaldehyde catalyzed by pristine and defective ceria surfacesBeste, Ariana / Overbury, Steven H. et al. | 2016
- 9999
-
Electrochemical synthesis of poly(3-aminophenylboronic acid) in ethylene glycol without exogenous protonsWang, Feifan / Zou, Feixue / Yu, Xinxin / Feng, Zhenyu / Du, Na / Zhong, Yaohua / Huang, Xirong et al. | 2016
- 10005
-
Palladium-atom catalyzed formic acid decomposition and the switch of reaction mechanism with temperatureHe, Nan / Li, Zhen Hua et al. | 2016
- 10028
-
Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approachFernandez-Alberti, Sebastian / Makhov, Dmitry V. / Tretiak, Sergei / Shalashilin, Dmitrii V. et al. | 2016
- 10041
-
Effects of substituent branching and chirality on the physical properties of ionic liquids based on cationic ruthenium sandwich complexesHigashi, Tomomi / Ueda, Takahiro / Mochida, Tomoyuki et al. | 2016
- 10081
-
Roles of the scalar and vector components of the solvation effects on the vibrational properties of hydrogen- or halogen-bond accepting stretching modesTorii, Hajime / Noge, Saori et al. | 2016
- 10097
-
Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculationsBao, Junwei Luca / Truhlar, Donald G. et al. | 2016
- 10109
-
Electrochemical oxidation of 2-propanol over platinum and palladium electrodes in alkaline media studied by in situ attenuated total reflection infrared spectroscopyOkanishi, Takeou / Katayama, Yu / Ito, Ryota / Muroyama, Hiroki / Matsui, Toshiaki / Eguchi, Koichi et al. | 2016
- 10116
-
Synthesis and thermodynamic study of transition metal ion (Mn2+, Co2+, Cu2+, and Zn2+) exchanged zeolites A and YWu, Lili / Navrotsky, Alexandra et al. | 2016
- 10123
-
Sulfur antisite-induced intrinsic high-temperature ferromagnetism in Ag2S:Y nanocrystalsWang, Pan / Yang, Tianye / Zhao, Rui / Zhang, Mingzhe et al. | 2016
- 10129
-
A designed lipopeptide with a leucine zipper as an imbedded on/off switch for lipid bilayersWang, Sijia / Shen, Yinxing / Zhang, Junqi / Xu, Shouhong / Liu, Honglai et al. | 2016
- 10138
-
Novel scroll peapod produced by spontaneous scrolling of graphene onto fullerene stringXu, Shuqiong / Fu, Hongjin / Li, Yunfang / Zhang, Chengmao / Gu, Zonglei / Zhang, Danhui et al. | 2016
- 10173
-
Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyiteMoran, Robert F. / McKay, David / Pickard, Chris J. / Berry, Andrew J. / Griffin, John M. / Ashbrook, Sharon E. et al. | 2016
- 10182
-
Interface engineering of hybrid perovskite solar cells with poly(3-thiophene acetic acid) under ambient conditionsShit, Arnab / Nandi, Arun K. et al. | 2016
- 10191
-
Three steps to gold: mechanism of protein adsorption revealed by Brownian and molecular dynamics simulationsOzboyaci, M. / Kokh, D. B. / Wade, R. C. et al. | 2016
- 10201
-
Calibration of 57Fe Mössbauer constants by first principlesCasassa, Silvia / Ferrari, Anna Maria et al. | 2016
- 10201
-
Calibration of 57Fe Mossbauer constants by first principlesCasassa, S. / Ferrari, A. et al. | 2016
- 10207
-
An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analoguesLjubić, Ivan / Kivimäki, Antti / Coreno, Marcello et al. | 2016
- 10207
-
An experimental NEXAFS and computational TDDFT and DDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analoguesLjubic, I. / Kivimaki, A. / Coreno, M. et al. | 2016
- 10218
-
The oxygen reduction reaction (ORR) on reduced metals: evidence for a unique relationship between the coverage of adsorbed oxygen species and adsorption energyPerry, S. C. / Denuault, G. et al. | 2016
- 10224
-
Photocatalytic chemistry of methanol on rutile TiO2(011)-(2 x 1)Wang, Z. / Hao, Q. / Mao, X. / Zhou, C. / Dai, D. / Yang, X. et al. | 2016
- 10224
-
Photocatalytic chemistry of methanol on rutile TiO2(011)-(2 × 1)Wang, Zhiqiang / Hao, Qunqing / Mao, Xinchun / Zhou, Chuanyao / Dai, Dongxu / Yang, Xueming et al. | 2016
- 10232
-
Degradation mechanism(s) of GaAs solar cells with Cu contactsvan Leest, R. H. / de Kleijne, K. / Bauhuis, G. J. / Mulder, P. / Cheun, H. / Lee, H. / Yoon, W. / van der Heijden, R. / Bongers, E. / Vlieg, E. et al. | 2016
- 10241
-
Atmospheric fates of Criegee intermediates in the ozonolysis of isopreneNguyen, Tran B. / Tyndall, Geoffrey S. / Crounse, John D. / Teng, Alexander P. / Bates, Kelvin H. / Schwantes, Rebecca H. / Coggon, Matthew M. / Zhang, Li / Feiner, Philip / Milller, David O. et al. | 2016
- 10255
-
Construction of inorganic–organic 2D/2D WO3/g-C3N4 nanosheet arrays toward efficient photoelectrochemical splitting of natural seawaterLi, Yuangang / Wei, Xiaoliang / Yan, Xiangyang / Cai, Jiangtao / Zhou, Anning / Yang, Mengru / Liu, Kaiqiang et al. | 2016
- 10270
-
Tuning protein–protein interactions using cosolvents: specific effects of ionic and non-ionic additives on protein phase behaviorHansen, Jan / Platten, Florian / Wagner, Dana / Egelhaaf, Stefan U. et al. | 2016
- 10281
-
Biexponential photon antibunching: recombination kinetics within the Förster-cycle in DMSOVester, Michael / Grueter, Andrea / Finkler, Björn / Becker, Robert / Jung, Gregor et al. | 2016
- 10281
-
Biexponential photon antibunching: recombination kinetics within the Forster-cycle in DMSOVester, M. / Grueter, A. / Finkler, B. / Becker, R. / Jung, G. et al. | 2016
- 10289
-
The ultrafast reactions in the photochromic cycle of water-soluble fulgimide photoswitchesSlavov, C. / Boumrifak, C. / Hammer, C. A. / Trojanowski, P. / Chen, X. / Lees, W. J. / Wachtveitl, J. / Braun, M. et al. | 2016
- 10297
-
Analysis of transition state stabilization by non-covalent interactions in the Houk–List model of organocatalyzed intermolecular Aldol additions using functional-group symmetry-adapted perturbation theoryBakr, Brandon W. / Sherrill, C. David et al. | 2016
- 10329
-
Controlling electron emission from the photoactive yellow protein chromophore by substitution at the coumaric acid groupParkes, Michael A. / Phillips, Ciara / Porter, Michael J. / Fielding, Helen H. et al. | 2016
- 10337
-
Fine-tuning of microsolvation and hydrogen bond interaction regulates substrate channelling in the course of flavonoid biosynthesisDiharce, Julien / Golebiowski, Jérôme / Fiorucci, Sébastien / Antonczak, Serge et al. | 2016
- 10355
-
Cyclic voltammetry as a sensitive method for in situ probing of chemical transformations in quantum dotsOsipovich, Nikolai P. / Poznyak, Sergei K. / Lesnyak, Vladimir / Gaponik, Nikolai et al. | 2016
- 10375
-
Electrochemical lithiation/delithiation of SnP2O7 observed by in situ XRD and ex situ7Li/31P NMR, and 119Sn Mossbauer spectroscopyBezza, I. / Kaus, M. / Riekehr, L. / Pfaffmann, L. / Doyle, S. / Indris, S. / Ehrenberg, H. / Solhy, A. / Saadoune, I. et al. | 2016
- 10383
-
Structure and dynamics of proflavine association around DNASasikala, Wilbee D. / Mukherjee, Arnab et al. | 2016
- 10392
-
Transforming waste biomass with an intrinsically porous network structure into porous nitrogen-doped graphene for highly efficient oxygen reductionZhou, Huang / Zhang, Jian / Amiinu, Ibrahim Saana / Zhang, Chenyu / Liu, Xiaobo / Tu, Wenmao / Pan, Mu / Mu, Shichun et al. | 2016
- 10400
-
Electrochemical properties of a thermally expanded magnetic graphene composite with a conductive polymerAhmed, Mahmoud M. M. / Imae, Toyoko et al. | 2016
- 10411
-
Electrochemical lithium-ion storage properties of quinone molecules encapsulated in single-walled carbon nanotubesIshii, Yosuke / Tashiro, Kosuke / Hosoe, Kento / Al-zubaidi, Ayar / Kawasaki, Shinji et al. | 2016
- 10428
-
Determination of nitroxide spin label conformations via PELDOR and X-ray crystallographyAbdullin, D. / Hagelueken, G. / Schiemann, O. et al. | 2016
- 10438
-
The effects of amine/nitro/hydroxyl groups on the benzene rings of redox additives on the electrochemical performance of carbon-based supercapacitorsHuang, Xuan / Wang, Qian / Chen, Xiang Ying / Zhang, Zhong Jie et al. | 2016
- 10453
-
Loading the FeNiOOH cocatalyst on Pt-modified hematite nanostructures for efficient solar water oxidationDeng, Jiujun / Lv, Xiaoxin / Zhang, Hui / Zhao, Binhua / Sun, Xuhui / Zhong, Jun et al. | 2016
- 10473
-
Characterization of Fe2+ ions in Fe,H/SSZ-13 zeolites: FTIR spectroscopy of CO and NO probe moleculesSzanyi, Jáno / Gao, Feng / Kwak, Ja Hun / Kollár, Márton / Wang, Yilin / Peden, Charles H. F. et al. | 2016
- 10486
-
YSZ thin films with minimized grain boundary resistivityMills, Edmund M. / Kleine-Boymann, Matthia / Janek, Juergen / Yang, Hao / Browning, Nigel D. / Takamura, Yayoi / Kim, Sangtae et al. | 2016
- 10492
-
Facile preparation of β-/γ-MgH2 nanocomposites under mild conditions and pathways to rapid dehydrogenationXiao, Xuezhang / Liu, Zhe / Saremi-Yarahmadi, Sina / Gregory, Duncan H. et al. | 2016
- 10492
-
Facile preparation of b-/g-MgH2 nanocomposites under mild conditions and pathways to rapid dehydrogenationXiao, X. / Liu, Z. / Saremi-Yarahmadi, S. / Gregory, D. et al. | 2016
- 10499
-
Surface hopping investigation of benzophenone excited state dynamicsFavero, Lucilla / Granucci, Giovanni / Persico, Maurizio et al. | 2016
- 10507
-
Force field development and simulations of senior dialkyl sulfoxidesChaban, Vitaly V. et al. | 2016
- 10516
-
Enhancing the strain sensitivity of CoFe2O4 at low magnetic fields without affecting the magnetostriction coefficient by substitution of small amounts of Mg for FeAnantharamaiah, P. N. / Joy, P. A. et al. | 2016
- 10528
-
Towards understanding the improved stability of palladium supported on TS-1 for catalytic combustionSetiawan, Adi / Friggieri, Jarrod / Hosseiniamoli, Hadi / Kennedy, Eric M. / Dlugogorski, Bogdan Z. / Adesina, Adesoji A. / Stockenhuber, Michael et al. | 2016
- 10538
-
A dynamical approach to non-adiabatic electron transfers at the bio-inorganic interfaceZanetti-Polzi, Laura et al. | 2016
- 10563
-
Cβ–H stretching vibration as a new probe for conformation of n-propanol in gaseous and liquid statesYu, Yuanqin / Wang, Yuxi / Hu, Naiyin / Lin, Ke / Zhou, Xiaoguo / Liu, Shilin et al. | 2016
- 10563
-
Cb-H stretching vibration as a new probe for conformation of n-propanol in gaseous and liquid statesYu, Y. / Wang, Y. / Hu, N. / Lin, K. / Zhou, X. / Liu, S. et al. | 2016
- 10573
-
Simulation of lipid bilayer self-assembly using all-atom lipid force fieldsSkjevik, Åge A. / Madej, Benjamin D. / Dickson, Callum J. / Lin, Charle / Teigen, Knut / Walker, Ross C. / Gould, Ian R. et al. | 2016
- 10585
-
The effect of hydrogen bonding propensity and enantiomeric composition on the dynamics of supercooled ketoprofen – dielectric, rheological and NMR studiesAdrjanowicz, K. / Kaminski, K. / Tarnacka, M. / Szutkowski, K. / Popenda, L. / Bartkowiak, G. / Paluch, M. et al. | 2016
- 10607
-
Enhanced thermoelectric properties of graphene oxide patterned by nanoroadsZhou, Si / Guo, Yu / Zhao, Jijun et al. | 2016
- 10616
-
Dynamic nuclear polarization at 40 kHz magic angle spinningChaudhari, Sachin R. / Berruyer, Pierrick / Gajan, David / Reiter, Christian / Engelke, Frank / Silverio, Daniel L. / Copéret, Christophe / Lelli, Moreno / Lesage, Anne / Emsley, Lyndon et al. | 2016
- 10623
-
Fission of multiply charged alkali clusters in helium droplets – approaching the Rayleigh limitRenzler, Michael / Harnisch, Martina / Daxner, Matthia / Kranabetter, Lorenz / Kuhn, Martin / Scheier, Paul / Echt, Olof et al. | 2016
- 10630
-
Multidimensional operando analysis of macroscopic structure evolution in lithium sulfur cells by X-ray radiographyRisse, S. / Jafta, C. J. / Yang, Y. / Kardjilov, N. / Hilger, A. / Manke, I. / Ballauff, M. et al. | 2016
- 10637
-
Synthesis, physical properties and application of the zero-valent iron/titanium dioxide heterocomposite having high activity for the sustainable photocatalytic removal of hexavalent chromium in waterPetala, Eleni / Baikousi, Maria / Karakassides, Michael A. / Zoppellaro, Giorgio / Filip, Jan / Tuček, Jiří / Vasilopoulos, Konstantinos C. / Pechoušek, Jiří / Zbořil, Radek et al. | 2016
- 10649
-
Inside back cover| 2016
-
Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculationsElectronic supplementary information (ESI) available: Classical forward barriers and energy of reactions; mean unsigned errors (MUEs) computed by various model chemistries; reaction symmetry numbers; MS-T factors of activation for reverse reactions; MS-CVT/SCT rate constants for reverse reactions; fitting parameters for MS-CVT/SCT rate constants of reverse reactions; activation energies. See DOI: 10.1039/c6cp00816jBao, Junwei Lucas et al. | 2016
-
Analysis of transition state stabilization by non-covalent interactions in the Houk-List model of organocatalyzed intermolecular Aldol additions using functional-group symmetry-adapted perturbation theoryElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07281fBakr, Brandon W et al. | 2016
-
Three steps to gold: mechanism of protein adsorption revealed by Brownian and molecular dynamics simulationsElectronic supplementary information (ESI) available: Details of PMF and relative permittivity calculations and clustering methods. Fig. S1-S10 and Tables S1-S5 show further details of the simulation set-up and results. See DOI: 10.1039/c6cp00201cOzboyaci, M et al. | 2016
-
Surface hopping investigation of benzophenone excited state dynamicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00328aFavero, Lucilla et al. | 2016
-
Interface engineering of hybrid perovskite solar cells with poly(3-thiophene acetic acid) under ambient conditionsElectronic supplementary information (ESI) available: 1H NMR spectra of P3TMA, P3TAA and P3HT, cyclic voltammetry curve and Tauc's plot for P3TAA. See DOI: 10.1039/c6cp00502kShit, Arnab et al. | 2016