Physical Chemistry Chemical Physics
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.
Inhaltsverzeichnis
- 25100
-
Anomalous system-size dependence of electrolytic cells with an electrified oil–water interfaceWestbroek, Marise / Boon, Niel / van Roij, René et al. | 2015
- 254
-
Photodissociation of aniline N-H bonds in clusters of different natureElectronic supplementary information (ESI) available: Aniline monomer VMI and further calculation results. See DOI: 10.1039/c5cp04485ePoterya, Viktoriya et al. | 2015
- 2456
-
Glycosaminoglycans are potential pharmacological targets for classic DNA minor groove binder drugs berenil and pentamidineElectronic supplementary information (ESI) available: Additional CD and absorption spectra. See DOI: 10.1039/c5cp03153bZsila, Ferenc et al. | 2015
- 24570
-
Thermal instabilities and Rayleigh breakup of ultrathin silver nanowires grown in helium nanodropletsVolk, Alexander / Knez, Daniel / Thaler, Philipp et al. | 2015
- 2477
-
Electron confinement induced by diluted hydrogen-like ad-atoms in graphene ribbonsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03061gPacheco, M et al. | 2015
- 2481
-
Even-odd product variation of the Cn+ + D2 (n = 4-9) reaction: complexity of the linear carbon cation electronic statesElectronic supplementary information (ESI) available: Details concerning the experimental results, details of the quantum chemistry calculation of reactants and products, and details concerning the potential energy surface calculation; figures of the ion spectrum of the Cn+, D adduct, and D2 adduct; comparison of the reactivity of linear and cyclic C9+ ions; molecular orbitals for Cn+ (n = 4-9) as well as the stable geometries of Cn+, CnD+ CnD2+, and DCnD+, a table of the relative energies of Cn+, CnD+ CnD2+, and DCnD, the frequencies for the D2 adducts, and comparison of the dissociation energy of the products. See DOI: 10.1039/c5cp04480dTakahashi, K et al. | 2015
- 2482
-
A first-principles study on the hydrogen evolution reaction of VS2 nanoribbonsElectronic supplementary information (ESI) available: Figures of the calculated Gibbs free energies of hydrogen adsorption on V-edges of VS2-NR-FS-W (W = 1-4) in both individual and average processes. Relaxed structures and hydrogen chemisorption energies of VS2-NR-FS-3-S with various hydrogen coverages from one to eight hydrogen atoms adsorbed. Spin polarization analysis of the S-edge of VS2-NR-FS-3 as hydrogen coverage increases. See DOI: 10.1039/c5cp04118jPan, Hui et al. | 2015
- 2483
-
Ultrafine Mo2C nanoparticles encapsulated in N-doped carbon nanofibers with enhanced lithium storage performanceElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03890aLi, Ruirui et al. | 2015
- 2491
-
TEMPO-mediated oxidized winter melon-based carbonaceous aerogel as an ultralight 3D support for enhanced photodegradation of organic pollutantsElectronic supplementary information (ESI) available: SEM images of WMCA and OWMCA in Fig. S1; photograph of the as-prepared OWMCA monoliths with different volumes in Fig. S2; photographs of the BOB@OWMCA monolith standing on feathers in Fig. S3; SEM image of flower-like BiOBr microspheres on the surface of OWMCA in Fig. S4; nitrogen adsorption-desorption isotherm of BOB@OWMCA composites with different ratios in Fig. S5. See DOI: 10.1039/c5cp04679cFeng, Xin et al. | 2015
- 2498
-
New organophilic kaolin clays based on single-point grafted 3-aminopropyl dimethylethoxysilaneElectronic supplementary information (ESI) available: Thermal analyses, and FTIR and XRD spectra of kaolin rocks and DMSO-kaolinite intercalates; FTIR of the organophilised KR type. See DOI: 10.1039/c5cp04395fPerrin, F.-X et al. | 2015
- 2514
-
Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence methodElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03348aAlkan, Fahri et al. | 2015
- 2516
-
Centerband-only-detection-of-exchange 31P nuclear magnetic resonance and phospholipid lateral diffusion: theory, simulation and experimentElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03757cMacdonald, Peter M et al. | 2015
- 25109
-
The hydrogen bond strength of the phenol–phenolate anionic complex: a computational and photoelectron spectroscopic studyBuytendyk, Allyson M. / Graham, Jacob D. / Collins, Kim D. et al. | 2015
- 2521
-
Vertical heterostructures of MoS2 and graphene nanoribbons grown by two-step chemical vapor deposition for high-gain photodetectorsElectronic supplementary Information (ESI) available: Experimental methods, SEM images obtained under different growth conditions, TEM-EDX data, and PL spectra of MoS2 grown on GNRs and sapphire substrates. See DOI: 10.1039/c5cp03958dTsuji, Masaharu et al. | 2015
- 2525
-
Fluorescence fluctuation of an antigen-antibody complex: circular dichroism, FCS and smFRET of enhanced GFP and its antibodyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp04908cGhosh, Surajit et al. | 2015
- 2526
-
Water adsorption in SAPO-34: elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculationsElectronic supplementary information (ESI) available: DFT-D energies of snapshots, visualisation of selected systems, typical CASTEP input files. See DOI: 10.1039/c5cp04189aFischer, Michael et al. | 2015
- 2527
-
Effects of substituents on fluorometric detection of cyanide anions by indolium-coumarin dyadsElectronic supplementary information (ESI) available: Methods and supplementary data (Table S1 and Fig. S1-S16) and Cartesian coordinates for compounds. See DOI: 10.1039/c5cp03877dNakamura, Masaya et al. | 2015
- 2537
-
Divergent trend in density versus viscosity of ionic liquid/water mixtures: a molecular view from guanidinium ionic liquidsElectronic supplementary information (ESI) available: Supporting figures and tables: Fig. S1-S8 and Tables S1-S3. See DOI: 10.1039/c5cp02841hGardas, Ramesh L et al. | 2015
- 2539
-
The role of alkoxy radicals in the heterogeneous reaction of two structural isomers of dimethylsuccinic acidElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03791cWilson, Kevin R et al. | 2015
- 2544
-
Three-dimensional N,B-doped graphene aerogel as a synergistically enhanced metal-free catalyst for the oxygen reduction reactionElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp04211aHe, Xingquan et al. | 2015
- 2549
-
Flexible Ag-C60 nano-biosensors based on surface plasmon coupled emission for clinical and forensic applicationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp04268bRao, Apparao M et al. | 2015
- 2555
-
How do non-covalent complexes dissociate in droplets? A case study of the desolvation of dsDNA from a charged aqueous nanodropElectronic supplementary information (ESI) available: Movies S1-S3 and Fig. S1-S3. See DOI: 10.1039/c5cp04331jSharawy, Mahmoud et al. | 2015
- 2555
-
Theoretical vibrational spectra of OH−(H2O)2: the effect of quantum distribution and vibrational couplingElectronic supplementary information (ESI) available: Summary of the schematic diagram of the vibrational modes considered for the free OH and hydroxide stretching, schematic images of the processes of conformation change between Conformer I; the detailed analysis of the definition of the angles for each conformer; the details concerning the vibrational spectra; the 2D, 4D, and 6D vibrational spectra of Conformers II and C2; the temperature dependence of the vibrational spectra and the spectra calculated using the vibrational perturbation theory. See DOI: 10.1039/c5cp03632aTachikawa, Masanori et al. | 2015
- 2561
-
Hole-transfer induced energy transfer in perylene diimide dyads with a donor-spacer-acceptor motifElectronic supplementary information (ESI) available: Experimental details, Chart S1, Table S1 and Fig. S1-S19. Computational details, Tables S2-S6 and Fig. S20-S24. See DOI: 10.1039/c5cp02981cde Vivie-Riedle, Regina et al. | 2015
- 2573
-
The oxidation of copper catalysts during ethylene epoxidationElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03722kWillinger, M et al. | 2015
- 24481
-
Front cover| 2015
- 24483
-
Contents list| 2015
- 24513
-
Controlling the physics and chemistry of binary and ternary praseodymium and cerium oxide systemsNiu, Gang / Zoellner, Marvin Hartwig / Schroeder, Thoma et al. | 2015
- 24541
-
On the effects of substitution, intercalation, non-stoichiometry and block layer concept in TiS2 based thermoelectricsGuilmeau, E. / Maignan, A. / Wan, C. et al. | 2015
- 24556
-
Plasma induced tungsten doping of TiO2 particles for enhancement of photocatalysis under visible lightIshida, Yohei / Motokane, Yasutomo / Tokunaga, Tomoharu et al. | 2015
- 24556
-
Plasma induced tungsten doping of TiO2 particles for enhancement of photocatalysis under visible lightElectronic supplementary information (ESI) available: Detailed experimental procedures. See DOI: 10.1039/c5cp03400kTokunaga, Tomoharu et al. | 2015
- 24560
-
Glycosaminoglycans are potential pharmacological targets for classic DNA minor groove binder drugs berenil and pentamidineZsila, Ferenc et al. | 2015
- 24566
-
Fractional photo-current dependence of graphene quantum dots prepared from carbon nanotubesKundu, Sumana / Ghosh, Sujoy / Fralaide, Michael et al. | 2015
- 24576
-
Mechanistic details of energy transfer and soft landing in ala2-H+ collisions with a F-SAM surfacePratihar, S. / Kim, N. / Kohale, S. C. et al. | 2015
- 24587
-
Liquid/liquid interface layering of 1-butanol and [bmim]PF6 ionic liquid: a nonlinear vibrational spectroscopy and molecular dynamics simulation studyIwahashi, Takashi / Ishiyama, Tatsuya / Sakai, Yasunari et al. | 2015
- 24598
-
A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticityReimers, Jeffrey R. / McKemmish, Laura K. / McKenzie, Ross H. et al. | 2015
- 24618
-
Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state modelReimers, Jeffrey R. / McKemmish, Laura K. / McKenzie, Ross H. et al. | 2015
- 24641
-
Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown correctionsReimers, Jeffrey R. / McKemmish, Laura K. / McKenzie, Ross H. et al. | 2015
- 24666
-
Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopyMcKemmish, Laura K. / McKenzie, Ross H. / Hush, Noel S. et al. | 2015
- 24683
-
Ion-specific adsorption and electroosmosis in charged amorphous porous silicaHartkamp, Remco / Siboulet, Bertrand / Dufrêche, Jean-Françoi et al. | 2015
- 24683
-
Ion-specific adsorption and electroosmosis in charged amorphous porous silicaElectronic supplementary information (ESI) available: Force field parameters and additional graphs to support our findings. See DOI: 10.1039/c5cp03818aSiboulet, Bertrand et al. | 2015
- 24696
-
Quantum mechanical study of the b- and d-lyase reactions during the base excision repair process: application to FPGSowlati-Hashjin, S. / Wetmore, S. et al. | 2015
- 24696
-
Quantum mechanical study of the β- and δ-lyase reactions during the base excision repair process: application to FPGSowlati-Hashjin, Shahin / Wetmore, Stacey D. et al. | 2015
- 24707
-
Electron confinement induced by diluted hydrogen-like ad-atoms in graphene ribbonsGonzález, J. W. / Rosales, L. / Pacheco, M. et al. | 2015
- 24716
-
Nuclear quantum fluctuations in ice IhMoreira, Pedro Augusto Franco Pinheiro / de Koning, Maurice et al. | 2015
- 24722
-
Why is the electroanalytical performance of carbon paste electrodes involving an ionic liquid binder higher than paraffinic binders? A simulation investigationGhatee, M. H. / Namvar, S. / Zolghadr, A. R. et al. | 2015
- 24732
-
Inverse internal conversion in C4− below the electron detachment thresholdKono, Naoko / Furukawa, Takeshi / Tanuma, Hajime et al. | 2015
- 24738
-
Thermal lensing effect of CS2 studied with femtosecond laser pulsesLi, Y. C. / Kuo, Y. T. / Huang, P. Y. et al. | 2015
- 24738
-
Thermal lensing effect of CS2 studied with femtosecond laser pulsesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01796cLi, Yi-Ci et al. | 2015
- 24748
-
p-Hole aerogen bonding interactionsBauza, A. / Frontera, A. et al. | 2015
- 24748
-
π-Hole aerogen bonding interactionsBauzá, Antonio / Frontera, Antonio et al. | 2015
- 24748
-
π-Hole aerogen bonding interactionsElectronic supplementary information (ESI) available: Cartesian coordinates of all optimized complexes and CSD search details. See DOI: 10.1039/c5cp03272eBauzá, Antonio et al. | 2015
- 24754
-
Theoretical spectroscopic studies on chemical and electronic structures of arginylglycineLi, Hongbao / Li, Leilei / Jiang, Jun et al. | 2015
- 24761
-
Building solids inside nano-space: from confined amorphous through confined solvate to confined ‘metastable’ polymorphNartowski, K. P. / Tedder, J. / Braun, D. E. et al. | 2015
- 24774
-
Microwave spectroscopic and theoretical investigations of the strongly hydrogen bonded hexafluoroisopropanol⋯water complexShahi, A. / Arunan, E. et al. | 2015
- 24783
-
Change in the crystalline structure during the phase transition of the palladium–hydrogen systemKawasaki, Akio / Itoh, Satoshi / Shima, Kunihiro et al. | 2015
- 24791
-
Formation and nitrile hydrogenation performance of Ru nanoparticles on a K-doped Al2O3 surfaceMuratsugu, Satoshi / Kityakarn, Sutasinee / Wang, Fei et al. | 2015
- 24803
-
Ultrafine Mo2C nanoparticles encapsulated in N-doped carbon nanofibers with enhanced lithium storage performanceLi, Ruirui / Wang, Shuguang / Wang, Wei et al. | 2015
- 24810
-
Even–odd product variation of the Cn+ + D2 (n = 4–9) reaction: complexity of the linear carbon cation electronic statesKoyasu, K. / Ohtaki, T. / Bing, J. et al. | 2015
- 24820
-
A first-principles study on the hydrogen evolution reaction of VS2 nanoribbonsQu, Yuanju / Pan, Hui / Tat Kwok, Chi et al. | 2015
- 24826
-
An intermediate band dye-sensitised solar cell using triplet–triplet annihilationSimpson, Catherine / Clarke, Tracey M. / MacQueen, Rowan W. et al. | 2015
- 24831
-
Plutonium and transplutonium element trioxides: molecular structures, chemical bonding, and isomersZaitsevskii, Andréi et al. | 2015
- 24837
-
On the microscopic dynamics of the ‘Einstein solids’ AlV2Al20 and GaV2Al20, and of YV2Al20: a benchmark system for ‘rattling’ excitationsKoza, Michael Marek / Mutka, Hannu / Okamoto, Yoshihiko et al. | 2015
- 24851
-
Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictionsBoyd, Nicola Jane / Wilson, Mark R. et al. | 2015
- 24866
-
The protonation state of thiols in self-assembled monolayers on roughened Ag/Au surfaces and nanoparticlesBandyopadhyay, Sabyasachi / Chattopadhyay, Samir / Dey, Abhishek et al. | 2015
- 24874
-
Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetoneElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp04405gSezer, Deniz et al. | 2015
- 24874
-
Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetoneKüçük, Sami Emre / Biktagirov, Timur / Sezer, Deniz et al. | 2015
- 24885
-
π-Ring currents in doped coronenes with nitrogen and boron: diatropic–paratropic dualityGarcía Cuesta, Inmaculada / Pownall, Barnaby / Pelloni, Stefano et al. | 2015
- 24885
-
p-Ring currents in doped coronenes with nitrogen and boron: diatropic-paratropic dualityGarciaCuesta, I. / Pownall, B. / Pelloni, S. et al. | 2015
- 24895
-
Low polarity water, a novel transition species at the polyethylene–water interfaceKosower, Edward M. / Borz, Galina et al. | 2015
- 24901
-
TEMPO-mediated oxidized winter melon-based carbonaceous aerogel as an ultralight 3D support for enhanced photodegradation of organic pollutantsMiao, Miao / Wang, Gangling / Cao, Shaomei et al. | 2015
- 24908
-
New organophilic kaolin clays based on single-point grafted 3-aminopropyl dimethylethoxysilaneZaharia, A. / Perrin, F.-X. / Teodorescu, M. et al. | 2015
- 24917
-
Assessing backbone solvation effects in the conformational propensities of amino acid residues in unfolded peptidesIlawe, Niranjan V. / Raeber, Alexandra E. / Schweitzer-Stenner, Reinhard et al. | 2015
- 24925
-
Effect of Ca2+ codoping on the Eu2+ luminescence properties in the Sr2Si5N8 host lattice: a theoretical approachBulloni, Claudio / García-Fuente, Amador / Urland, Werner et al. | 2015
- 24931
-
Fano resonance in a gold nanosphere with a J-aggregate coatingFales, Andrew M. / Norton, Stephen J. / Crawford, Bridget M. et al. | 2015
- 24937
-
Exploring environment-dependent effects of Pd nanostructures on reactive oxygen species (ROS) using electron spin resonance (ESR) technique: implications for biomedical applicationsWen, Tao / He, Weiwei / Chong, Yu et al. | 2015
- 24944
-
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approachesVícha, Jan / Novotný, Jan / Straka, Michal et al. | 2015
- 24956
-
SEI-component formation on sub 5 nm sized silicon nanoparticles in Li-ion batteries: the role of electrode preparation, FEC addition and bindersJaumann, Tony / Balach, Juan / Klose, Marku et al. | 2015
- 24968
-
On the slowdown mechanism of water dynamics around small amphiphilesHomsi Brandeburgo, Wagner / van der Post, Sietse Thijmen / Meijer, Evert Jan et al. | 2015
- 24978
-
Mechanistic insights into perovskite photoluminescence enhancement: light curing with oxygen can boost yield thousandfoldTian, Yuxi / Peter, Maximilian / Unger, Eva et al. | 2015
- 24988
-
Coupling of surface energy with electric potential makes superhydrophobic surfaces corrosion-resistantRamachandran, Rahul / Nosonovsky, Michael et al. | 2015
- 24998
-
Broadband two dimensional infrared spectroscopy of cyclic amide 2-PyrrolidinoneMaiti, Kiran Sankar et al. | 2015
- 25004
-
Photodissociation of aniline N–H bonds in clusters of different naturePoterya, Viktoriya / Nachtigallová, Dana / Lengyel, Jozef et al. | 2015
- 25014
-
Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence methodAlkan, Fahri / Dybowski, C. et al. | 2015
- 25027
-
Effects of substituents on fluorometric detection of cyanide anions by indolium–coumarin dyadsShiraishi, Yasuhiro / Nakamura, Masaya / Hirai, Takayuki et al. | 2015
- 25037
-
Divergent trend in density versus viscosity of ionic liquid/water mixtures: a molecular view from guanidinium ionic liquidsSingh, Akhil Pratap / Gardas, Ramesh L. / Senapati, Sanjib et al. | 2015
- 25049
-
Flexible Ag–C60 nano-biosensors based on surface plasmon coupled emission for clinical and forensic applicationsMulpur, Pradyumna / Yadavilli, Sairam / Mulpur, Praharsha et al. | 2015
- 25055
-
A novel crystalline SiCO compoundMarqués, Miriam / Morales-García, Angel / Menéndez, José Manuel et al. | 2015
- 25061
-
Hole-transfer induced energy transfer in perylene diimide dyads with a donor–spacer–acceptor motifKölle, Patrick / Pugliesi, Igor / Langhals, Heinz et al. | 2015
- 25073
-
The oxidation of copper catalysts during ethylene epoxidationGreiner, M. T. / Jones, T. E. / Johnson, B. E. et al. | 2015
- 25090
-
Phonon anomalies predict superconducting Tc for AlB2-type structuresAlarco, Jose A. / Talbot, Peter C. / Mackinnon, Ian D. R. et al. | 2015
- 25114
-
Assembly and relaxation behaviours of phosphatidylethanolamine monolayers investigated by polarization and frequency resolved SFG-VSWei, Feng / Xiong, Wei / Li, Wenhui et al. | 2015
- 25123
-
Developing accurate molecular mechanics force fields for conjugated molecular systemsDo, Hainam / Troisi, Alessandro et al. | 2015
- 25133
-
The composition effect on the optical properties of aqueous synthesized Cu–In–S and Zn–Cu–In–S quantum dot nanocrystalsZhang, Butian / Wang, Yucheng / Yang, Chengbin et al. | 2015
- 25142
-
Spectral properties and isomerisation path of retinal in C1C2 channelrhodopsinDokukina, I. / Weingart, O. et al. | 2015
- 25151
-
Is there an intramolecular hydrogen bond in 2-halophenols? A theoretical and spectroscopic investigationAbraham, Michael H. / Abraham, Raymond J. / Aliev, Abil E. et al. | 2015
- 25160
-
Centerband-only-detection-of-exchange 31P nuclear magnetic resonance and phospholipid lateral diffusion: theory, simulation and experimentLai, Angel / Saleem, Qasim / Macdonald, Peter M. et al. | 2015
- 25172
-
Highly efficient photocatalytic degradation of organic dyes by Cu doped ZnO nanostructuresKuriakose, Sini / Satpati, Biswarup / Mohapatra, Satyabrata et al. | 2015
- 25182
-
Visible-light-driven Ag/AgCl plasmonic photocatalysts via a surfactant-assisted protocol: enhanced catalytic performance by morphology evolution from near-spherical to 1D structuresWang, Yanping / Chen, Penglei / Shen, Yunfan et al. | 2015
- 25191
-
Combined experimental and computational NMR study of crystalline and amorphous zeolitic imidazolate frameworksBaxter, Emma F. / Bennett, Thomas D. / Mellot-Draznieks, Caroline et al. | 2015
- 25191
-
Combined experimental and computational NMR study of crystalline and amorphous zeolitic imidazolate frameworksElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02552dBaxter, Emma F et al. | 2015
- 25197
-
A wavelength dependent investigation of the indole photophysics via ionization and fragmentation pump–probe spectroscopiesGodfrey, T. J. / Yu, Hui / Biddle, Michael S. et al. | 2015
- 25210
-
Vertical heterostructures of MoS2 and graphene nanoribbons grown by two-step chemical vapor deposition for high-gain photodetectorsYunus, Rozan Mohamad / Endo, Hiroko / Tsuji, Masaharu et al. | 2015
- 25216
-
Modulation of the aggregation properties of sodium deoxycholate in presence of hydrophilic imidazolium based ionic liquid: water dynamics study to probe the structural alteration of the aggregatesKundu, Niloy / Banik, Debasi / Roy, Arpita et al. | 2015
- 25228
-
Phosphoryl transfer reaction catalyzed by membrane diacylglycerol kinase: a theoretical mechanism studyJiang, Yafei / Tan, Hongwei / Zheng, Jimin et al. | 2015
- 25235
-
Methanol electro-oxidation on platinum modified tungsten carbides in direct methanol fuel cells: a DFT studySheng, Tian / Lin, Xiao / Chen, Zhao-Yang et al. | 2015
- 25244
-
Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computationsHarb, Moussab et al. | 2015
- 25250
-
Fluorescence fluctuation of an antigen–antibody complex: circular dichroism, FCS and smFRET of enhanced GFP and its antibodyBhunia, Debmalya / Chowdhury, Rajdeep / Bhattacharyya, Kankan et al. | 2015
- 25260
-
Water adsorption in SAPO-34: elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculationsFischer, Michael et al. | 2015
- 25272
-
Separation of thorium ions from wolframite and scandium concentrates using graphene oxideJankovský, Ondřej / Sedmidubský, David / Šimek, Petr et al. | 2015
- 25278
-
Enhanced electron spin rotation in CdS quantum dotsMasumoto, Yasuaki / Umino, Hikaru / Sun, Jianhui et al. | 2015
- 25283
-
Electrochemical and ab initio investigations to design a new phenothiazine based organic redox polymeric material for metal-ion battery cathodesGodet-Bar, T. / Leprêtre, J.-C. / Le Bacq, O. et al. | 2015
- 25297
-
Effect of H bond removal and changes in the position of the iron–sulphur head domain on the spin–lattice relaxation properties of the [2Fe–2S]2+ Rieske cluster in cytochrome bc1Sarewicz, Marcin / Dutka, Małgorzata / Pietras, Rafał et al. | 2015
- 25309
-
The role of alkoxy radicals in the heterogeneous reaction of two structural isomers of dimethylsuccinic acidCheng, Chiu Tung / Chan, Man Nin / Wilson, Kevin R. et al. | 2015
- 25322
-
Effect of electron-donating substituent groups on aromatic ring on photoluminescence properties of complexes of benzoic acid-functionalized polysulfone with Eu(iii) ionsGao, Baojiao / Chen, Lulu / Chen, Tao et al. | 2015
- 25333
-
Heterogeneous photo-Fenton reaction on hematite (a-Fe2O3){104}, {113} and {001} surface facetsChan, J. Y. / Ang, S. Y. / Ye, E. Y. et al. | 2015
- 25333
-
Heterogeneous photo-Fenton reaction on hematite (α-Fe2O3){104}, {113} and {001} surface facetsChan, J. Y. T. / Ang, S. Y. / Ye, E. Y. et al. | 2015
- 25342
-
Branching ratios for the reactions of OH with ethanol amines used in carbon capture and the potential impact on carcinogen formation in the emission plume from a carbon capture plantElectronic supplementary information (ESI) available: Details on OH + DMEA reaction in the absence/presence of O2, OH/OD + d4-DMEA reaction with O2, OH + MEA/MMEA/MeOEA reactions in the presence of O2/NO, SAR calculations, MESMER calculations and atmospheric modelling. See DOI: 10.1039/c5cp04083cBreen, J et al. | 2015
- 25342
-
Branching ratios for the reactions of OH with ethanol amines used in carbon capture and the potential impact on carcinogen formation in the emission plume from a carbon capture plantOnel, L. / Blitz, M. A. / Breen, J. et al. | 2015
- 25354
-
Influence of hydration on ion–biomolecule interactions: M+(indole)(H2O)n (M = Na, K; n = 3–6)Ke, Haochen / Lisy, James M. et al. | 2015
- 25354
-
Influence of hydration on ion-biomolecule interactions: M+(indole)(H2O)n (M = Na, K; n = 3-6)Electronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01565kLisy, James M et al. | 2015
- 25365
-
Deagglomeration of multi-walled carbon nanotubes via an organic modifier: structure and mechanismBanerjee, Joyita / Panwar, Ajay S. / Mukhopadhyay, Kingsuk et al. | 2015
- 25379
-
The effect of the morphology of supported subnanometer Pt clusters on the first and key step of CO2 photoreductionYang, Chi-Ta / Wood, Brandon C. / Bhethanabotla, Venkat R. et al. | 2015
- 25379
-
The effect of the morphology of supported subnanometer Pt clusters on the first and key step of CO2 photoreductionElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03674gBhethanabotla, Venkat R et al. | 2015
- 25393
-
The mechanism of excited-state proton transfer in 1-naphthol–piperidine clustersShimizu, Toshihiko / Manita, Shun / Yoshikawa, Shunpei et al. | 2015
- 25403
-
Thermally activated surface oxygen defects at the perimeter of Au/TiO2: a DFT+U studySaqlain, Muhammad Adnan / Hussain, Akhtar / Siddiq, Mohammad et al. | 2015
- 25411
-
S⋯O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamideThomas, Sajesh P. / Jayatilaka, Dylan / Guru Row, T. N. et al. | 2015
- 25421
-
Replica exchange reactive molecular dynamics simulations of initial reactions in zeolite synthesisJing, Zhifeng / Xin, Liang / Sun, Huai et al. | 2015
- 25429
-
100 fs photo-isomerization with vibrational coherences but low quantum yield in Anabaena Sensory RhodopsinCheminal, Alexandre / Léonard, Jérémie / Kim, So-Young et al. | 2015
- 25440
-
Three-dimensional N,B-doped graphene aerogel as a synergistically enhanced metal-free catalyst for the oxygen reduction reactionXu, Congcong / Su, Yan / Liu, Dajun et al. | 2015
- 25449
-
Direct dynamic nuclear polarization targeting catalytically active 27Al sitesLund, Alicia / Hsieh, Ming-Feng / Siaw, Ting-Ann et al. | 2015
- 25449
-
Direct dynamic nuclear polarization targeting catalytically active 27Al sitesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03396aSiaw, Ting-Ann et al. | 2015
- 25455
-
Gene transfer on inorganic/organic hybrid silica nanosheetsHuang, Nien-Chi / Ji, Qingmin / Yamazaki, Tomohiko et al. | 2015
- 25463
-
Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituentsZhang, Xiao-Yu / Huang, Jin-Dou / Yu, Juan-Juan et al. | 2015
- 25471
-
The Cl + O3 reaction: a detailed QCT simulation of molecular beam experimentsMenéndez, M. / Castillo, J. F. / Martínez-Haya, B. et al. | 2015
- 25483
-
Properties of theranostic nanoparticles determined in suspension by ultrasonic spectroscopyAstafyeva, Ksenia / Thomas, Jean-Loui / Coulouvrat, Françoi et al. | 2015
- 25494
-
A continuum state variable theory to model the size-dependent surface energy of nanostructuresJamshidian, Mostafa / Thamburaja, Prakash / Rabczuk, Timon et al. | 2015
- 25499
-
CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motionShen, Xiangjian / Zhang, Zhaojun / Zhang, Dong H. et al. | 2015
- 25505
-
Theoretical vibrational spectra of OH−(H2O)2: the effect of quantum distribution and vibrational couplingOgata, Yudai / Kawashima, Yukio / Takahashi, Kaito et al. | 2015
- 25516
-
Theoretical analysis of NMR shieldings of group-11 metal halides on MX (M = Cu, Ag, Au; X = H, F, Cl, Br, I) molecular systems, and the appearance of quasi instabilities on AuFMaldonado, Alejandro F. / Melo, Juan I. / Aucar, Gustavo A. et al. | 2015
- 25525
-
Volume phase transition mechanism of poly[oligo(ethylene glycol)methacrylate] based thermo-responsive microgels with poly(ionic liquid) cross-linkersZhou, Yuanyuan / Tang, Hui / Wu, Peiyi et al. | 2015
- 25536
-
Theoretical design of the cyclic lipopeptide nanotube as a molecular channel in the lipid bilayer, molecular dynamics and quantum mechanics approachKhavani, Mohammad / Izadyar, Mohammad / Housaindokht, Mohammad Reza et al. | 2015
- 25550
-
How do non-covalent complexes dissociate in droplets? A case study of the desolvation of dsDNA from a charged aqueous nanodropSharawy, Mahmoud / Consta, Styliani et al. | 2015
- 25563
-
Two-photon absorption of fluorescent protein chromophores incorporating non-canonical amino acids: TD-DFT screening and classical dynamicsAlaraby Salem, M. / Brown, Alex et al. | 2015
- 25563
-
Two-photon absorption of fluorescent protein chromophores incorporating non-canonical amino acids: TD-DFT screening and classical dynamicsElectronic supplementary information (ESI) available: Coordinates of optimized chromophore structures (Table S1), parameters used for the chromophores in the MD simulation (Tables S2 and S3 and following text), input files for the MD simulation, δTPA values (Table S4), comparison of bond lengths from MD simulations, DFT, and, for EGFP, crystal structure (Tables S5 and S6), comparison of PCM and gas-phase TD-DFT results for selected chromophores (Table S7), 3D plot for the variation of energy with the studied angles in the conformational analysis (Fig. S1), z-matrix used to generate various conformers in the conformational analysis (Table S8), TD-DFT results for the conformational analysis (Table S9). See DOI: 10.1039/c5cp03875hAlaraby Salem, M et al. | 2015
- 25572
-
Synthesis and investigation of intra-molecular charge transfer state properties of novel donor–acceptor–donor pyridine derivatives: the effects of temperature and environment on molecular configurations and the origin of delayed fluorescenceAydemir, Murat / Haykır, Gülçin / Türksoy, Figen et al. | 2015
- 25583
-
Exponential size-dependent tunability of strain on the transport behavior in ZnO tunnel junctions: an ab initio studyZhu, Jia / Chen, W. J. / Zhang, G. H. et al. | 2015
- 25593
-
Oxygen reduction and oxygen evolution in DMSO based electrolytes: the role of the electrocatalystBondue, C. J. / Reinsberg, P. / Abd-El-Latif, A. A. et al. | 2015
- 25607
-
Atmospheric chemistry of (CF3)2C&z.dbd;CH2: OH radicals, Cl atoms and O3 rate coefficients, oxidation end-products and IR spectraPapadimitriou, Vassileios C. / Spitieri, Christina S. / Papagiannakopoulos, Pano et al. | 2015
- 25621
-
Signatures of bond formation and bond scission dynamics in dissociative electron attachment to methaneDouguet, N. / Slaughter, D. S. / Adaniya, H. et al. | 2015
- 25629
-
Open quantum system parameters for light harvesting complexes from molecular dynamicsWang, Xiaoqing / Ritschel, Gerhard / Wüster, Sebastian et al. | 2015
- 25643
-
Inside back cover| 2015
- 25644
-
Back cover| 2015
-
S O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamideDedicated to Mr K. R. Sivanandan on the occasion of his retirement.Electronic supplementary information (ESI) available. CCDC 1415368. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5cp04412jThomas, Sajesh P et al. | 2015
-
Thermally activated surface oxygen defects at the perimeter of Au/TiO2: a DFT+U studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp04113aSaqlain, Muhammad Adnan et al. | 2015
-
CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motionElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp04229aZhang, Dong H et al. | 2015
-
Atmospheric chemistry of (CF3)2C&z.dbd;CH2: OH radicals, Cl atoms and O3 rate coefficients, oxidation end-products and IR spectraElectronic supplementary information (ESI) available: 1H and 19F gas-phase NMR spectra and integrated peak purity analysis of (CF3)2C&z.dbd;CH2; digitized infrared absorption cross section data for (CF3)2C&z.dbd;CH2. See DOI: 10.1039/c5cp03840eCazaunau, Mathieu et al. | 2015
-
Spectral properties and isomerisation path of retinal in C1C2 channelrhodopsinElectronic supplementary information (ESI) available: Excitation energies, detailed resonance Raman data and Cartesian coordinates. See DOI: 10.1039/c5cp02650dDokukina, I et al. | 2015
-
Formation and nitrile hydrogenation performance of Ru nanoparticles on a K-doped Al2O3 surfaceElectronic supplementary information (ESI) available: The setup of in situ QXAFS, Ru K-edge XAFS spectra, CO adsorption isotherms, XRD patterns, and DFT calculations are summarized. See DOI: 10.1039/c5cp03456fSekizawa, Oki et al. | 2015