PCCP. Physical Chemistry Chemical Physics - An International Journal
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
- 235
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Understanding the curvature effect of silica nanoparticles on lysozyme adsorption orientation and conformation: a mesoscopic coarse-grained simulation studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01478jYu, Gaobo et al. | 2016
- 246
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Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 studyElectronic supplementary information (ESI) available: Table S1: Relative energies, structural data, Mulliken spin densities and values of 〈S2〉 for various states of Cr@Si12. Table S2: relative energies for various states of [Mn@Si12]+ obtained with CASPT2 (10,10) (no 4d orbitals) and (10,15) (with 4d orbitals) active spaces. Tables S3-S5: analysis of potential energy surfaces using CASPT2. Table S6: Cartesian coordinates and total energies of all stationary points for [Mn@Si12]+ and Cr@Si12. See DOI: 10.1039/c6cp03534eArcisauskaite, Vaida et al. | 2016
- 24070
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C-type related order in the defective fluorites La2Ce2O7 and Nd2Ce2O7 studied by neutron scattering and ab initio MD simulationsKalland, Liv-Elisif / Norberg, Stefan T. / Kyrklund, Jakob et al. | 2016
- 2358
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Hydrogen bonds in methane-water clustersElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04086aSalazar-Cano, Juan-Ramón et al. | 2016
- 23607
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Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solutionCui, Wei / Lansac, Yve / Lee, Hochun et al. | 2016
- 2368
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The light-matter interaction of a single semiconducting AlGaN nanowire and noble metal Au nanoparticles in the sub-diffraction limitElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04681aSivadasan, A. K et al. | 2016
- 23702
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Observation of intrinsic emission in β-BiNbO4 available for excitation of both UV light and high energy irradiationYu, Ruijin / Fan, Aiping / Yuan, Maosen et al. | 2016
- 2379
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The peculiar behavior of the molecular dynamics of a glass-forming liquid confined in native porous materials - the role of negative pressureElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03923eTarnacka, Magdalena et al. | 2016
- 2383
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Chiral sensing of amino acids and proteins chelating with EuIII complexes by Raman optical activity spectroscopyElectronic supplementary information (ESI) available: Raman and ROA spectra of alanine, histidine and arginine, Raman and ROA spectra of the l-His/[Eu(DPA)3]3− complex at different temperatures, CID dependence on molar ratios of l-Arg/[Eu(DPA)3]3− at pH 7 and l-His/[Eu(DPA)3]3− at pH 2, calculated [Eu(DPA)3]3− electrostatic potential, Raman and degree of circularity spectra of [Eu(DPA)3]3− chelated with human milk lysozyme, and CID ratios for 5D0 → 7F1 transition of the [Eu(DPA)3]3− complex induced by amino acids. See DOI: 10.1039/c6cp03968eWu, Tao et al. | 2016
- 2384
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Anomalous diffusion in time-fluctuating non-stationary diffusivity landscapesCherstvy, Andrey G et al. | 2016
- 2391
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The reaction of CF2Cl2 with gas-phase hydrated electronsElectronic supplementary information (ESI) available: Conversion of ΔEraw to ΔH298 K. See DOI: 10.1039/c6cp01976eLengyel, Jozef et al. | 2016
- 2394
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An improvement of performance in n-channel organic field effect transistors with N-phenyl[60]fulleropyrrolidines by molecular dopingElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02940jLong, Dang Xuan et al. | 2016
- 2398
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Molybdena deposited on titania by equilibrium deposition filtration: structural evolution of oxo-molybdenum(vi) sites with temperatureElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05247aTsilomelekis, George et al. | 2016
- 2399
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Kinetics of self-assembled monolayer formation on individual nanoparticlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03915dSmith, Jeremy G et al. | 2016
- 24015
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Separation of dynamic and nondynamic correlationRamos-Cordoba, Eloy / Salvador, Pedro / Matito, Eduard et al. | 2016
- 2416
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Computational prediction and analysis of the 27Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengthsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04260kFalls, Zackary et al. | 2016
- 24024
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Hybrid improper ferroelectricity in SrZrO3/BaZrO3 superlatticeZhang, Yajun / Wang, Jie / Sahoo, M. P. K. et al. | 2016
- 2433
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The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolateElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02821gSaez, David Adrian et al. | 2016
- 24043
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Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2 and Ni0.8Cr0.2Zhao, Shijun / Stocks, G. Malcolm / Zhang, Yanwen et al. | 2016
- 2457
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Calculations of the IR spectra of bend fundamentals of (H2O)n=3,4,5 using the WHBB_2 potential and dipole moment surfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04329aWang, Yimin et al. | 2016
- 24063
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Infrared spectroscopy of the ν2 band of the water monomer and small water clusters (H2O)n=2,3,4 in helium dropletsSchwan, Raffael / Kaufmann, Matin / Leicht, Daniel et al. | 2016
- 24081
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The limiting conductivity of the borate ion and its ion-pair formation constants with sodium and potassium under hydrothermal conditionsArcis, H. / Ferguson, J. P. / Zimmerman, G. H. et al. | 2016
- 23415
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Front cover| 2016
- 23416
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Inside front cover| 2016
- 23417
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Contents list| 2016
- 23438
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Empirical in operando analysis of the charge carrier dynamics in hematite photoanodes by PEIS, IMPS and IMVSElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04683eKlotz, Dino et al. | 2016
- 23438
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Empirical in operando analysis of the charge carrier dynamics in hematite photoanodes by PEIS, IMPS and IMVSKlotz, Dino / Ellis, David Shai / Dotan, Hen et al. | 2016
- 23458
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Study of the binding mechanism between aptamer GO18-T-d and gonyautoxin 1/4 by molecular simulationGao, Shunxiang / Hu, Bo / Zheng, Xin et al. | 2016
- 23462
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A report on emergent uranyl binding phenomena by an amidoxime phosphonic acid co-polymerElectronic supplementary information (ESI) available: General experimental details; adsorbent pre-treatment and brine/seawater-contact conditions; composition of uranium brine; ICP-OES/-AES analysis of metals on AI-8; XAFS data collection, processing, and fitting details; comparison of EXAFS data at different k-weights. See DOI: 10.1039/c6cp04772fAbney, C. W et al. | 2016
- 23462
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A report on emergent uranyl binding phenomena by an amidoxime phosphonic acid co-polymerAbney, C. W. / Das, S. / Mayes, R. T. et al. | 2016
- 23469
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Utilization of the Donnan potential induced by reverse salt flux in pressure retarded osmosis systemsPark, Chul Ho / Kwak, Sung Jo / Nam, Joo-Youn et al. | 2016
- 23474
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Effect of water on the structure of a prototype ionic liquidElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02191cBorodin, Oleg et al. | 2016
- 23474
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Effect of water on the structure of a prototype ionic liquidBorodin, Oleg / Price, David L. / Aoun, Bachir et al. | 2016
- 23482
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Wetting dynamics of a water nanodrop on grapheneAndrews, Joseph Eugene / Sinha, Shayandev / Chung, Peter W. et al. | 2016
- 23494
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Elucidating dominant pathways of the nano-particle self-assembly processZeng, Xiangze / Li, Bin / Qiao, Qin et al. | 2016
- 23494
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Elucidating dominant pathways of the nano-particle self-assembly processElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01808dZeng, Xiangze et al. | 2016
- 23500
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Understanding the curvature effect of silica nanoparticles on lysozyme adsorption orientation and conformation: a mesoscopic coarse-grained simulation studyYu, Gaobo / Zhou, Jian et al. | 2016
- 23508
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Hydrogen bonds in methane–water clustersSalazar-Cano, Juan-Ramón / Guevara-García, Alfredo / Vargas, Rubicelia et al. | 2016
- 23516
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Peptides@mica: from affinity to adhesion mechanismGladytz, A. / John, T. / Gladytz, T. et al. | 2016
- 23516
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Peptides@mica: from affinity to adhesion mechanismElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03325cGladytz, A et al. | 2016
- 23528
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Charge transfer reactions between gas-phase hydrated electrons, molecular oxygen and carbon dioxide at temperatures of 80–300 KAkhgarnusch, Amou / Tang, Wai Kit / Zhang, Han et al. | 2016
- 23528
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Charge transfer reactions between gas-phase hydrated electrons, molecular oxygen and carbon dioxide at temperatures of 80-300 KElectronic supplementary information (ESI) available: Details on the conversion from ΔEraw to ΔH298K. Mass spectra, fits and rates for reactions (4) and (5). Analysis of the quartet and doublet potential energy surface crossing of CO4&z.rad;−(H2O)5. Additional relative energies of CO2&z.rad;−(H2O)10 for optimized structures. Geometries for the exchange reaction CO2&z.rad;−(H2O)10 + O2 → O2&z.rad;−(H2O)10 + CO2. Additional trajectories under the NVE and NVT conditions. Cartesian coordinates for all reported structures. Movies for one NVE and one NVT trajectory. See DOI: 10.1039/c6cp03324eAkhgarnusch, Amou et al. | 2016
- 23538
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Direct phase coexistence molecular dynamics study of the phase equilibria of the ternary methane–carbon dioxide–water hydrate systemMichalis, Vasileios K. / Tsimpanogiannis, Ioannis N. / Stubos, Athanassios K. et al. | 2016
- 23549
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Binary and ternary recombination of H2D+ and HD2+ ions with electrons at 80 KDohnal, Petr / Kálosi, Ábel / Plašil, Radek et al. | 2016
- 23554
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Understanding metastable phase transformation during crystallization of RDX, HMX and CL-20: experimental and DFT studiesElectronic supplementary information (ESI) available: Powder XRD patterns, FTIR spectra and DSC profiles of RDX, HMX and CL-20 polymorphs under study are provided. Cartesian coordinates of all the optimized stationary points at B3LYP/6-311G(d,p) in the gas phase, including the corresponding charge and multiplicity, are given. See DOI: 10.1039/c6cp02185aGhosh, Mrinal et al. | 2016
- 23554
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Understanding metastable phase transformation during crystallization of RDX, HMX and CL-20: experimental and DFT studiesGhosh, Mrinal / Banerjee, Shaibal / Shafeeuulla Khan, Md Abdul et al. | 2016
- 23572
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Toward an absolute NMR shielding scale using the spin-rotation tensor within a relativistic frameworkAucar, I. Agustín / Gomez, Sergio S. / Giribet, Claudia G. et al. | 2016
- 23587
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Reduction enthalpy and charge distribution of substituted ferrites and doped ceria for thermochemical water and carbon dioxide splitting with DFT+UDimitrakis, D. A. / Tsongidis, N. I. / Konstandopoulos, A. G. et al. | 2016
- 23587
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Reduction enthalpy and charge distribution of substituted ferrites and doped ceria for thermochemical water and carbon dioxide splitting with DFT+UElectronic supplementary information (ESI) available: S1: Calculation of the chemical potential of oxygen. S2: Hubbard term (U). See DOI: 10.1039/c6cp05073eDimitrakis, D. A et al. | 2016
- 23596
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Characterization of the excited states of DNA building blocks: a coupled cluster computational studyBenda, Zsuzsanna / Szalay, Péter G. et al. | 2016
- 23613
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Microscopic mechanistic study on the multiferroic of R2CoMnO6/La2CoMnO6 (R = Ce, Pr, Nd, Pm, Sm, Gd, Tb, Dy, Ho, Er, Tm) by chemical and hydrostatic pressures: a first-principles calculationMeng, Junling / Liu, Xiaojuan / Hao, Xianfeng et al. | 2016
- 23621
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C2H4 adsorption on Cu(210), revisited: bonding nature and coverage effectsAmino, Shuichi / Arguelles, Elvi / Agerico Diño, Wilson et al. | 2016
- 23628
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ZnO nanorods prepared via ablation of Zn with millisecond laser in liquid mediaElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04556aHonda, Mitsuhiro et al. | 2016
- 23628
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ZnO nanorods prepared via ablation of Zn with millisecond laser in liquid mediaHonda, Mitsuhiro / Goto, Taku / Owashi, Tatsuki et al. | 2016
- 23638
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Realizing controllable graphene nucleation by regulating the competition of hydrogen and oxygen during chemical vapor deposition heatingZhang, Haoran / Zhang, Yaqian / Zhang, Yanhui et al. | 2016
- 23643
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The transport properties of silicon and carbon nanotubes at the atomic scale: a first-principles studyMa, Tengying / Wen, Shizheng / Yan, Likai et al. | 2016
- 23651
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Hydrated forms of fluoroacetic acid: a rotational studyElectronic supplementary information (ESI) available: Tables of experimental transition frequencies of all measured isotopomers of FAA-W and Table of MP2/6-311++G principal axes coordinates (Å) of the not observed isomer, cis-anti FAA-w. See DOI: 10.1039/c6cp04735aFeng, Gang et al. | 2016
- 23651
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Hydrated forms of fluoroacetic acid: a rotational studyFeng, Gang / Gou, Qian / Evangelisti, Luca et al. | 2016
- 23657
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Tribotronic control of friction in oil-based lubricants with ionic liquid additivesCooper, P. K. / Li, H. / Rutland, M. W. et al. | 2016
- 23663
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True ferroelectric switching in thin films of trialkylbenzene-1,3,5-tricarboxamide (BTA)Gorbunov, A. V. / Putzeys, T. / Urbanavičiūtė, I. et al. | 2016
- 23663
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True ferroelectric switching in thin films of trialkylbenzene-1,3,5-tricarboxamide (BTA)Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03835bGorbunov, A. V et al. | 2016
- 23673
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Why are sec-alkylperoxyl bimolecular self-reactions orders of magnitude faster than the analogous reactions of tert-alkylperoxyls? The unanticipated role of CH hydrogen bond donationLee, Richmond / Gryn'ova, Ganna / Ingold, K. U. et al. | 2016
- 23673
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Why are sec-alkylperoxyl bimolecular self-reactions orders of magnitude faster than the analogous reactions of tert-alkylperoxyls? The unanticipated role of CH hydrogen bond donationElectronic supplementary information (ESI) available: A full computational evaluation of all previously proposed reaction pathways for bimolecular termination of peroxyl radicals (Appendix S1), detailed computational methods and full computational data. Appendix sections on detailed discussions of the computational modelling, cartesian coordinates of optimized geometries of electronic structures, CCSD(T) energies and associated total entropies or energy corrections. See DOI: 10.1039/c6cp04670cLee, Richmond et al. | 2016
- 23680
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The light–matter interaction of a single semiconducting AlGaN nanowire and noble metal Au nanoparticles in the sub-diffraction limitSivadasan, A. K. / Madapu, Kishore K. / Dhara, Sandip et al. | 2016
- 23686
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Local environment of metal ions in phthalocyanines: K-edge X-ray absorption spectraRossi, G. / d'Acapito, F. / Amidani, L. et al. | 2016
- 23695
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Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigationMortazavi, Bohayra / Ostadhossein, Alireza / Rabczuk, Timon et al. | 2016
- 23702
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Observation of intrinsic emission in b-BiNbO4 available for excitation of both UV light and high energy irradiationYu, R. / Fan, A. / Yuan, M. et al. | 2016
- 23709
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The peculiar behavior of the molecular dynamics of a glass-forming liquid confined in native porous materials – the role of negative pressureTarnacka, Magdalena / Kipnusu, Wycliffe K. / Kaminska, Ewa et al. | 2016
- 23715
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In silico insights into the solvation characteristics of the ionic liquid 1-methyltriethoxy-3-ethylimidazolium acetate for cellulosic biomassSchutt, Timothy C. / Bharadwaj, Vivek S. / Hegde, Govind A. et al. | 2016
- 23715
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In silico insights into the solvation characteristics of the ionic liquid 1-methyltriethoxy-3-ethylimidazolium acetate for cellulosic biomassElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03235dSchutt, Timothy C et al. | 2016
- 23727
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Acceleration of convective dissolution by chemical reaction in a Hele-Shaw cellElectronic supplementary information (ESI) available: Videos 1-4 show the evolution of convective fingers in the domain for the cases presented in Fig. 2. See DOI: 10.1039/c6cp03327jCherezov, Ilia et al. | 2016
- 23727
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Acceleration of convective dissolution by chemical reaction in a Hele–Shaw cellCherezov, Ilia / Cardoso, Silvana S. S. et al. | 2016
- 23737
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Formation energies and electronic structure of intrinsic vacancy defects and oxygen vacancy clustering in BaZrO3Muhammad Alay-e-Abbas, Syed / Nazir, Safdar / Shaukat, Ali et al. | 2016
- 23746
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Dehydration of lactic acid to acrylic acid over lanthanum phosphate catalysts: the role of Lewis acid sitesGuo, Zhen / Theng, De Sheng / Tang, Karen Yuanting et al. | 2016
- 23746
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Dehydration of lactic acid to acrylic acid over lanthanum phosphate catalysts: the role of Lewis acid sitesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04163aGuo, Zhen et al. | 2016
- 23755
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Single oxygen vacancies of (TiO2)35 as a prototype reduced nanoparticle: implication for photocatalytic activityKim, Sunkyung / Ko, Kyoung Chul / Lee, Jin Yong et al. | 2016
- 23755
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Single oxygen vacancies of (TiO2)35 as a prototype reduced nanoparticle: implication for photocatalytic activityElectronic supplementary information (ESI) available: See DOI: 10.1039/c6cp04515dKim, Sunkyung et al. | 2016
- 23763
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A new understanding towards the reactivity of DNA peroxy radicalsZhao, Shuang / Zhang, Ru-bo / Li, Ze-sheng et al. | 2016
- 23763
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A new understanding towards the reactivity of DNA peroxy radicalsElectronic supplementary information (ESI) available: All the coordinates of the optimized structures and the relevant energies. See DOI: 10.1039/c6cp04720cZhao, Shuang et al. | 2016
- 23769
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Passage of TBP–uranyl complexes from aqueous–organic interface to the organic phase: insights from molecular dynamics simulationSahu, Pooja / Ali, Sk. Musharaf / Shenoy, Kalasanka Trivikram et al. | 2016
- 23769
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Passage of TBP-uranyl complexes from aqueous-organic interface to the organic phase: insights from molecular dynamics simulationElectronic supplementary information (ESI) available: Table S1. Bonded forcefield parameters; Table S2. Non bonded forcefield parameters; Fig. S1. Final snapshots and corresponding density profiles for all simulated biphasic systems. See DOI: 10.1039/c6cp02194hSahu, Pooja et al. | 2016
- 23785
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Multiscale excited state lifetimes of protonated dimethyl aminopyridinesElectronic supplementary information (ESI) available: (1) One-color photofragmentation spectroscopy of 2-DMAPH+ with its fragmentation kinetics. (2) Vibronic spectrum of 4-DMAPH+ fitted with the sum of Lorentzian profiles. (3) Simulated Franck-Condon spectrum of 4-DMAPH+. See DOI: 10.1039/c6cp04050kSoorkia, Satchin et al. | 2016
- 23785
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Multiscale excited state lifetimes of protonated dimethyl aminopyridinesSoorkia, Satchin / Broquier, Michel / Grégoire, Gille et al. | 2016
- 23795
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Bifunctional 4MBA mediated recyclable SERS-based immunoassay induced by photocatalytic activity of TiO2 nanotube arraysWang, Xiaolong / Zhou, Lu / Lai, Wei et al. | 2016
- 23803
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Chiral sensing of amino acids and proteins chelating with EuIII complexes by Raman optical activity spectroscopyWu, Tao / Kessler, Jiří / Bouř, Petr et al. | 2016
- 23812
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Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functionsZhang, Changzhe / Bu, Yuxiang et al. | 2016
- 23812
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Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functionsElectronic supplementary information (ESI) available. Optimized geometries of the water cluster anions using different basis sets; all calculated electronic properties (including the VDEs, vis absorption spectra, energies and the corresponding distributions of the HOMO/LUMO) for the 51262B isomer with respect to additional diffuse functions at both MP2 and DFT levels; variations of electronic properties for the 4668B isomer with the increase of additional diffuse functions using the DFT/B3LYP method. See DOI: 10.1039/c6cp04224dZhang, Changzhe et al. | 2016
- 23822
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An adaptive distance-based group contribution method for thermodynamic property predictionHe, Tanjin / Li, Shuang / Chi, Yawei et al. | 2016
- 23831
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Accurate thermodynamic properties of gas phase hydrogen bonded complexesHansen, Anne S. / Maroun, Zeina / Mackeprang, Kasper et al. | 2016
- 23853
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Understanding positive and negative deviations in polarity of ionic liquid mixtures by pseudo-solvent approachBeniwal, Vijay / Kumar, Anil et al. | 2016
- 23853
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Understanding positive and negative deviations in polarity of ionic liquid mixtures by pseudo-solvent approachElectronic supplementary information (ESI) available: Ionic liquid synthesis processes, halide and water contents of ionic liquids and 1H NMR and 13C NMR spectra of the ionic liquids are provided. See DOI: 10.1039/c6cp04440aBeniwal, Vijay et al. | 2016
- 23864
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CoP for hydrogen evolution: implications from hydrogen adsorptionHu, Guoxiang / Tang, Qing / Jiang, De-en et al. | 2016
- 23864
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CoP for hydrogen evolution: implications from hydrogen adsorptionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04011jHu, Guoxiang et al. | 2016
- 23872
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Revisiting AgCrSe2 as a promising thermoelectric materialWu, Di / Huang, Sizhao / Feng, Dan et al. | 2016
- 23879
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Enhanced room-temperature magnetoresistance in self-assembled Ag-coated multiphasic chromium oxide nanocompositesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03585jDwivedi, S et al. | 2016
- 23879
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Enhanced room-temperature magnetoresistance in self-assembled Ag-coated multiphasic chromium oxide nanocompositesDwivedi, S. / Biswas, S. et al. | 2016
- 23888
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Modeling the surface chemistry of biomass model compounds on oxygen-covered Rh(100)Caglar, B. / Niemantsverdriet, J. W. (Hans) / Weststrate, C. J. (Kees-Jan) et al. | 2016
- 23904
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An improvement of performance in n-channel organic field effect transistors with N-phenyl[60]fulleropyrrolidines by molecular dopingLong, Dang Xuan / Karakawa, Makoto / Noh, Yong-Young et al. | 2016
- 23910
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The reaction of CF2Cl2 with gas-phase hydrated electronsLengyel, Jozef / van der Linde, Christian / Fárník, Michal et al. | 2016
- 23916
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Fe–Si networks in Na2FeSiO4 cathode materialsWu, P. / Wu, S. Q. / Lv, X. et al. | 2016
- 23923
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Double imaging photoelectron photoion coincidence sheds new light on the dissociation of energy-selected CH3Cl+ ionsTang, Xiaofeng / Lin, Xiaoxiao / Zhang, Weijun et al. | 2016
- 23923
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Double imaging photoelectron photoion coincidence sheds new light on the dissociation of energy-selected CH3Cl+ ionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04161bTang, Xiaofeng et al. | 2016
- 23932
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Molecular dynamics simulations of mixtures of protic and aprotic ionic liquidsDocampo-Álvarez, Borja / Gómez-González, Víctor / Méndez-Morales, Trinidad et al. | 2016
- 23944
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Mechanochemical synthesis in the Li-Mg-N-D system under deuterium gas: a neutron diffraction studyElectronic supplementary information (ESI) available: The infrared absorption spectrum of 2Li3 + Mg after 12 h milling under deuterium gas, the Rietveld refinement of the in situ NPD diffraction patterns of the long-time milled 2Li3 + Mg powder after thermal heating to 443 K, the evolution of NPD patterns in Region AI with increasing deuterium pressure, the Rietveld refinement of the sample at a D-content of 5.65 D per reactant in the desorption PCT isotherm (473 K). See DOI: 10.1039/c6cp04319dLi, Z et al. | 2016
- 23944
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Mechanochemical synthesis in the Li–Mg–N–D system under deuterium gas: a neutron diffraction studyLi, Z. / Zhang, J. / Latroche, M. et al. | 2016
- 23954
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First-principles prediction of a new planar hydrocarbon material: half-hydrogenated 14,14,14-graphyneZhang, Hongyu / Pan, Hongzhe / Zhang, Meng et al. | 2016
- 23961
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Hybrid surfactants decorated with copper ions: aggregation behavior, antimicrobial activity and anti-proliferative effectKaur, Gurpreet / Kumar, Sandeep / Dilbaghi, Neeraj et al. | 2016
- 23971
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Micro-heterogeneity versus clustering in binary mixtures of ethanol with water or alkanesPožar, Martina / Lovrinčević, Bernarda / Zoranić, Larisa et al. | 2016
- 23980
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Molybdena deposited on titania by equilibrium deposition filtration: structural evolution of oxo–molybdenum(vi) sites with temperatureTsilomelekis, George / Panagiotou, George D. / Stathi, Panagiota et al. | 2016
- 23990
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Kinetics of self-assembled monolayer formation on individual nanoparticlesSmith, Jeremy G. / Jain, Prashant K. et al. | 2016
- 23998
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Entropy prediction for H2 adsorption in metal–organic frameworksLiu, Yu / Guo, Fangyuan / Hu, Jun et al. | 2016
- 24006
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Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 studyArcisauskaite, Vaida / Fijan, Domagoj / Spivak, Mariano et al. | 2016
- 24033
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The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolateSaez, David Adrian / Vogt-Geisse, Stefan / Inostroza-Rivera, Ricardo et al. | 2016
- 24057
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Calculations of the IR spectra of bend fundamentals of (H2O)n=3,4,5 using the WHBB_2 potential and dipole moment surfacesWang, Yimin / Bowman, Joel M. et al. | 2016
- 24063
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Infrared spectroscopy of the n2 band of the water monomer and small water clusters (H2O)n=2,3,4 in helium dropletsSchwan, R. / Kaufmann, M. / Leicht, D. et al. | 2016
- 24095
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C-terminal tail insertion of Bcl-xL in membrane occurs via partial unfolding and refolding cycle associating microsolvationMaity, Atanu / Sinha, Souvik / Ganguly, Debabani et al. | 2016
- 24106
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Computational prediction and analysis of the 27Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengthsFalls, Zackary / Zurek, Eva / Autschbach, Jochen et al. | 2016
- 24119
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NMR spin–spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal 3JHF couplingViesser, Renan V. / Ducati, Lucas C. / Autschbach, Jochen et al. | 2016
- 24129
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High spectrum selectivity and enhanced responsivity of a ZnO ultraviolet photodetector realized by the addition of ZnO nanoparticles layerYu, Ji / Tian, Ning et al. | 2016
- 24134
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Correction: Enhanced photocatalytic activity of a self-stabilized synthetic flavin anchored on a TiO2 surfacePandiri, Manjula / Shaham-Waldmann, Nurit / Hossain, Mohammad S. et al. | 2016
- 24135
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Inside back cover| 2016
- 24136
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Back cover| 2016
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The transport properties of silicon and carbon nanotubes at the atomic scale: a first-principles studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03393hMa, Tengying et al. | 2016
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Modeling the surface chemistry of biomass model compounds on oxygen-covered Rh(100)Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03891cCaglar, B et al. | 2016
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Entropy prediction for H2 adsorption in metal-organic frameworksElectronic supplementary information (ESI) available: The figures showing the dependence of the change of entropy ΔS and excess entropy Sex on the adsorption degree for 1200 types of metal-organic frameworks. See DOI: 10.1039/c6cp04645bLiu, Yu et al. | 2016
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Hybrid surfactants decorated with copper ions: aggregation behavior, antimicrobial activity and anti-proliferative effectElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03070jKaur, Gurpreet et al. | 2016
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Characterization of the excited states of DNA building blocks: a coupled cluster computational studyElectronic supplementary information (ESI) available: Comparison of the two B-DNA arrangements, CC2 excitation energies and oscillator strengths, additional spectra and diagrams of the analysed quantities. See DOI: 10.1039/c6cp02969hBenda, Zsuzsanna et al. | 2016
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C-terminal tail insertion of Bcl-xL in membrane occurs via partial unfolding and refolding cycle associating microsolvationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02468hMaity, Atanu et al. | 2016
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An adaptive distance-based group contribution method for thermodynamic property predictionElectronic supplementary information (ESI) available: Computational details, database used, codes and examples. See DOI: 10.1039/c6cp02929aHe, Tanjin et al. | 2016