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
- 151
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Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ionsElectronic supplementary information (ESI) available: Synthetic details, UV-Vis spectral changes in titration experiments, 1H NMR spectra, possible resonance structures of the fused porphyrins, TD-DFT calculations, MCD band patterns, and electrochemical data of QFPs. CCDC 1050826-1050828. For ESI and crystallographic data in CIF or other electronic formats see DOI: 10.1039/c5cp01420dSaegusa, Yuta et al. | 2015
- 153
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On the electrostatic nature of electridesElectronic supplementary information (ESI) available: The variation of electrostatic potential and electron density away from the metal atom towards the MESP minimum. See DOI: 10.1039/c5cp02112jGadre, Shridhar R et al. | 2015
- 14270
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Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fieldsSalanne, Mathieu et al. | 2015
- 1428
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Fully relativistic self-consistent field under a magnetic fieldElectronic supplementary information (ESI) available: Algorithms for integral evaluation, isotropic and anisotropic magnetizabilities, wall-clock times for Dirac-Hartree-Fock calculations with the Gaunt interaction, converged energies, and coordinates used for timing analysis. See DOI: 10.1039/c4cp04027aShiozaki, Toru et al. | 2015
- 1436
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Simulation of X-ray absorption spectra with orthogonality constrained density functional theoryElectronic supplementary information (ESI) available: Cartesian geometries for adenine and thymine optimized at the B3LYP/def2-TZVP level of theory, tables reporting all computed excitation energies of adenine and thymine. See DOI: 10.1039/c4cp05509hDerricotte, Wallace D et al. | 2015
- 1445
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Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem IIElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05647gRenger, Thomas et al. | 2015
- 14470
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Peculiar morphological transitions induced by nanoparticles in polymeric blends: retarded relaxation or altered interfacial tension?Pawar, Shital Patangrao / Bose, Suryasarathi et al. | 2015
- 14502
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Interfacial thermal transport and structural preferences in carbon nanotube–polyamide-6,6 nanocomposites: how important are chemical functionalization effects?Gharib-Zahedi, Mohammad Reza / Tafazzoli, Mohsen / Böhm, Michael C. et al. | 2015
- 1465
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The doping effect on the catalytic activity of graphene for oxygen evolution reaction in a lithium-air battery: a first-principles studyElectronic supplementary information (ESI) available: Some supplementary specifications for computational methods. The calculated formation energies of all lowest-energy doped graphene. The all possible relaxed structures of X-doped graphene (X = B, N, Si, Al, and P) and their corresponding formation energies. The structural evolution of OER pathways on all doped graphene materials. All possible relaxed structures of B,P-codoped graphene. See DOI: 10.1039/c5cp00869gZhang, Wenqing et al. | 2015
- 14710
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Residual water in ionic liquids: clustered or dissociated?Reid, Joshua E. S. J. / Walker, Adam J. / Shimizu, Seishi et al. | 2015
- 1472
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Electrochemical fabrication of nanoporous copper films in choline chloride-urea deep eutectic solventElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01276gAbbott, Andrew P et al. | 2015
- 1474
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Unusual high fluorescence of two nitro-distyrylbenzene-like compounds induced by CT processes affecting the fluorescence/intersystem-crossing competitionDedicated to the memory of Prof. Guido Galiazzo sadly deceased on March 2015.Electronic supplementary information (ESI) available: Temperature effects on the absorption and emission spectra in Tol and derived parameters; transition energy, nature and oscillator strength of the lowest excited singlet and triplet states by TDDFT/CAM-B3LYP. See DOI: 10.1039/c5cp00291eElisei, F et al. | 2015
- 1475
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The effect of anaesthetics on the properties of a lipid membrane in the biologically relevant phase: a computer simulation studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00851dJedlovszky, Pál et al. | 2015
- 1512
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Alumina-entrapped Ag catalyzed nitro compounds coupled with alcohols using borrowing hydrogen methodologyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00330jKhuan Chuah, Gaik et al. | 2015
- 15019
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Gas molecule scattering & ion mobility measurements for organic macro-ions in He versus N2 environmentsLarriba-Andaluz, Carlo / Fernández-García, Juan / Ewing, Michael A. et al. | 2015
- 1536
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Structure-activity relationship of Cr/Ti-PILC catalysts using a pre-modification method for NO oxidation and their surface species studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00896dZhong, Qin et al. | 2015
- 1546
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Can a single water molecule really affect the HO2 + NO2 hydrogen abstraction reaction under tropospheric conditions?Electronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00968eChen, Hao et al. | 2015
- 15071
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Back cover| 2015
- 14243
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Front cover| 2015
- 14245
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Contents list| 2015
- 14268
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Theoretical chemistry developments: from electronic structure to simulationsKirchner, Barbara / Neese, Frank et al. | 2015
- 14280
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Fully relativistic self-consistent field under a magnetic fieldReynolds, Ryan D. / Shiozaki, Toru et al. | 2015
- 14284
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Incremental evaluation of coupled cluster dipole polarizabilitiesFriedrich, Joachim / McAlexander, Harley R. / Kumar, Ashutosh et al. | 2015
- 14284
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Incremental evaluation of coupled cluster dipole polarizabilitiesElectronic supplementary information (ESI) available: The supplementary material contains the Cartesian coordinates for all 47 test molecules, as well as incremental CCSD energies, polarizabilities, and corresponding errors. See DOI: 10.1039/c4cp05076bFriedrich, Joachim et al. | 2015
- 14297
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Comparing induced point-dipoles and Drude oscillatorsSchmollngruber, Michael / Lesch, Volker / Schröder, Christian et al. | 2015
- 14307
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Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substratesGolze, Dorothea / Hutter, Jürg / Iannuzzi, Marcella et al. | 2015
- 14317
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Nitrogen electrochemically reduced to ammonia with hematite: density-functional insightsNguyen, Manh-Thuong / Seriani, Nicola / Gebauer, Ralph et al. | 2015
- 14323
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Subsystem-DFT potential-energy curves for weakly interacting systemsSchlüns, Danny / Klahr, Kevin / Mück-Lichtenfeld, Christian et al. | 2015
- 14342
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Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. IIKubas, Adam / Gajdos, Fruzsina / Heck, Alexander et al. | 2015
- 14355
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“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimerSpura, Thoma / Elgabarty, Hossam / Kühne, Thomas D. et al. | 2015
- 14360
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Simulation of X-ray absorption spectra with orthogonality constrained density functional theoryDerricotte, Wallace D. / Evangelista, Francesco A. et al. | 2015
- 14375
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Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulationsFerré, Nicola / Guihéry, Nathalie / Malrieu, Jean-Paul et al. | 2015
- 14383
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Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complexFreitag, Leon / Knecht, Stefan / Keller, Sebastian F. et al. | 2015
- 14393
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How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivityGutten, Ondrej / Rulíšek, Lubomír et al. | 2015
- 14405
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Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem IIJurinovich, Sandro / Viani, Luca / Prandi, Ingrid G. et al. | 2015
- 14417
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Characterization of Znq+-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methodsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp06108jBoussouf, K et al. | 2015
- 14417
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Characterization of Znq+–imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methodsBoussouf, K. / Boulmene, R. / Prakash, M. et al. | 2015
- 14427
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Singlet ground state actinide chemistry with geminalsTecmer, Paweł / Boguslawski, Katharina / Ayers, Paul W. et al. | 2015
- 14437
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Hydrogen bonding and π–π interactions in imidazolium-chloride ionic liquid clustersMatthews, Richard P. / Welton, Tom / Hunt, Patricia A. et al. | 2015
- 14437
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Hydrogen bonding and p-p interactions in imidazolium-chloride ionic liquid clustersMatthews, R. / Welton, T. / Hunt, P. et al. | 2015
- 14454
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Is seven the minimum number of water molecules per ion pair for assured biological activity in ionic liquid–water mixtures?Ohno, Hiroyuki / Fujita, Kyoko / Kohno, Yuki et al. | 2015
- 14461
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Transmission electron microscopy finds plenty of room on the surfaceZhang, Wei / Zheng, Wei Tao et al. | 2015
- 14479
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Plasmon-enhanced homogeneous and heterogeneous triplet–triplet annihilation by gold nanoparticlesCao, Xian / Hu, Bo / Ding, Rui et al. | 2015
- 14479
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Plasmon-enhanced homogeneous and heterogeneous triplet-triplet annihilation by gold nanoparticlesElectronic supplementary information (ESI) available: Experimental details. See DOI: 10.1039/c5cp01876eCao, Xian et al. | 2015
- 14484
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Electric field control of proton-transfer molecular switching: molecular dynamics study on salicylidene anilineJankowska, Joanna / Sadlej, Joanna / Sobolewski, Andrzej L. et al. | 2015
- 14489
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Optical properties of a conjugated-polymer-sensitised solar cell: the effect of interfacial structureDrumm, Daniel W. / Bilic, A. / Tachibana, Y. et al. | 2015
- 14495
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Molecular functionalization of silicene/Ag(111) by covalent bonds: a DFT studyStephan, Régi / Hanf, Marie-Christine / Sonnet, Philippe et al. | 2015
- 14513
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To what extent can charge localization influence electron injection efficiency at graphene–porphyrin interfaces?Parida, Manas R. / Aly, Shawkat M. / Alarousu, Erkki et al. | 2015
- 14518
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Ab initio modeling of Fe(ii) adsorption and interfacial electron transfer at goethite (α-FeOOH) surfacesAlexandrov, Vitaly / Rosso, Kevin M. et al. | 2015
- 14518
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Ab initio modeling of Fe(II) adsorption and interfacial electron transfer at goethite (a-FeOOH) surfacesAlexandrov, V. / Rosso, K. et al. | 2015
- 14532
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Aggregation-induced preparation of ultrastable zinc sulfide colloidal nanospheres and their photocatalytic degradation of multiple organic dyesYang, Wanting / Liu, Xiaoli / Li, Dong et al. | 2015
- 14532
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Aggregation-induced preparation of ultrastable zinc sulfide colloidal nanospheres and their photocatalytic degradation of multiple organic dyesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01831eFan, Louzhen et al. | 2015
- 14542
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Ultrafast vibrational and structural dynamics of dimeric cyclopentadienyliron dicarbonyl examined by infrared spectroscopyYang, Fan / Yu, Pengyun / Zhao, Juan et al. | 2015
- 14551
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The structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modelingAleksandrov, Hristiyan A. / Neyman, Konstantin M. / Vayssilov, Georgi N. et al. | 2015
- 14561
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Anomalous lattice vibrations of monolayer MoS2 probed by ultraviolet Raman scatteringLiu, Hsiang-Lin / Guo, Huaihong / Yang, Teng et al. | 2015
- 14569
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Direct observation of breaking of the intramolecular H-bond, and slowing down of the proton motion and tuning its mechanism in an HBO derivativeAlarcos, Noemí / Gutiérrez, Mario / Liras, Marta et al. | 2015
- 14582
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Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFsWang, Zhengbang / Heinke, Lar / Jelic, Jelena et al. | 2015
- 14588
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Ionic liquids as solvents of polar and non-polar solutes: affinity and coordinationRezabal, Elixabete / Schäfer, Thoma et al. | 2015
- 14588
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Ionic liquids as solvents of polar and non-polar solutes: affinity and coordinationElectronic supplementary information (ESI) available: Additional RDFs, aNCI analysis and methodological details. See DOI: 10.1039/c5cp01774bRezabal, Elixabete et al. | 2015
- 14598
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Thermal stability and hcp–fcc allotropic transformation in supported Co metal catalysts probed near operando by ferromagnetic NMRAndreev, Andrey S. / d'Espinose de Lacaillerie, Jean-Baptiste / Lapina, Olga B. et al. | 2015
- 14605
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The doping effect on the catalytic activity of graphene for oxygen evolution reaction in a lithium–air battery: a first-principles studyRen, Xiaodong / Wang, Beizhou / Zhu, Jinzhen et al. | 2015
- 14613
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Singlet and triplet excitons and charge polarons in cycloparaphenylenes: a density functional theory studyLiu, Jin / Adamska, Lyudmyla / Doorn, Stephen K. et al. | 2015
- 14623
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Illuminating CO2 reduction on frustrated Lewis pair surfaces: investigating the role of surface hydroxides and oxygen vacancies on nanocrystalline In2O3−x(OH)yElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02613jOzin, Geoffrey A et al. | 2015
- 14623
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Illuminating CO2 reduction on frustrated Lewis pair surfaces: investigating the role of surface hydroxides and oxygen vacancies on nanocrystalline In2O3−x(OH)yGhuman, Kulbir Kaur / Wood, Thomas E. / Hoch, Laura B. et al. | 2015
- 14636
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Cationic gold clusters ligated with differently substituted phosphines: effect of substitution on ligand reactivity and bindingJohnson, Grant E. / Olivares, Astrid / Hill, David et al. | 2015
- 14647
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Reduced graphene oxide–ZnO self-assembled films: tailoring the visible light photoconductivity by the intrinsic defect states in ZnOKavitha, M. K. / Gopinath, Pramod / John, Honey et al. | 2015
- 14656
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Two-dimensional structure Au nanosheets are super active for the catalytic reduction of 4-nitrophenolElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00373cLi, Lidong et al. | 2015
- 14656
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Two-dimensional structure Au nanosheets are super active for the catalytic reduction of 4-nitrophenolZhang, Yan / Cui, Zhimin / Li, Lidong et al. | 2015
- 14662
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Sequestering uranium from UO2(CO3)34− in seawater with amine ligands: density functional theory calculationsElectronic supplementary information (ESI) available: Optimized geometries of UO2(AO)3−, UO2(AO)2(MeOH)2 and UO2(HA)2; optimized structures and total energies after zero-point energy correction (in hartrees) of UO2L(CO3)22−, UO2L2CO3, UO2L22+, UO2L2(CO3)22−, UO2L32+ and UO2L3CO3 (L = DEA, EDA, DETA and TETA); optimized structures and total energies after zero-point energy correction (in hartrees) of UO2(AO)(CO3)23−, UO2(AO)2(CO3)2− and UO2(AO)3−; wiberg bond indices (WBIs) of U-N bonds and natural charges on the U and Oaxial atoms for UO2L2CO3, UO2L22+, UO2L2(CO3)22−, UO2L32+ and UO2L3CO3 (L = DEA, EDA, DETA and TETA) in aqueous solution. See DOI: 10.1039/c5cp00931fHuang, Liangliang et al. | 2015
- 14662
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Sequestering uranium from UO2(CO3)34− in seawater with amine ligands: density functional theory calculationsGuo, Xiaojing / Huang, Liangliang / Li, Cheng et al. | 2015
- 14674
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Direct monitoring of ultrafast electron and hole dynamics in perovskite solar cellsPiatkowski, Piotr / Cohen, Boiko / Javier Ramos, Francisco et al. | 2015
- 14674
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Direct monitoring of ultrafast electron and hole dynamics in perovskite solar cellsElectronic supplementary information (ESI) available: Details of device fabrication, description of a transient absorption spectrometer, equations of the recombination dynamic, the J-V curve for a perovskite cell, steady-state absorption spectra, transient absorption spectra, femtosecond transient absorption decays, flash photolysis decays. See DOI: 10.1039/c5cp01119aCohen, Boiko et al. | 2015
- 14685
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First principles potential for the cytosine dimerManukyan, Artür / Tekin, Adem et al. | 2015
- 14702
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Electrochemical fabrication of nanoporous copper films in choline chloride–urea deep eutectic solventZhang, Q. B. / Abbott, Andrew P. / Yang, C. et al. | 2015
- 14719
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Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systemsPrlj, Antonio / Curchod, Basile F. E. / Corminboeuf, Clémence et al. | 2015
- 14731
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Early regimes of water capillary flow in slit silica nanochannelsOyarzua, Elton / Walther, Jens H. / Mejía, André et al. | 2015
- 14740
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Unusual high fluorescence of two nitro-distyrylbenzene-like compounds induced by CT processes affecting the fluorescence/intersystem-crossing competitionCarlotti, B. / Elisei, F. / Mazzucato, U. et al. | 2015
- 14750
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The effect of anaesthetics on the properties of a lipid membrane in the biologically relevant phase: a computer simulation studyFábián, Baláz / Darvas, Mária / Picaud, Sylvain et al. | 2015
- 14761
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Electronically excited states of PANH anionsTheis, Mallory L. / Candian, Alessandra / Tielens, Alexander G. G. M. et al. | 2015
- 14773
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Ion intercalation dynamics of electrosynthesized mesoporous WO3 thin films studied by multi-scale coupled electrogravimetric methodsRazzaghi, Fatemeh / Debiemme-Chouvy, Catherine / Pillier, Françoise et al. | 2015
- 14788
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Excited state interactions between the chiral Au38L24 cluster and covalently attached porphyrinVarnholt, Birte / Letrun, Romain / Bergkamp, Jesse J. et al. | 2015
- 14796
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Experimental determination of the partitioning coefficient of β-pinene oxidation products in SOAsHohaus, Thorsten / Gensch, Iulia / Kimmel, Joel et al. | 2015
- 14796
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Experimental determination of the partitioning coefficient of b-pinene oxidation products in SOAsHohaus, T. / Gensch, I. / Kimmel, J. et al. | 2015
- 14805
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A general transformation to canonical form for potentials in pairwise interatomic interactionsWalton, Jay R. / Rivera-Rivera, Luis A. / Lucchese, Robert R. et al. | 2015
- 14811
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Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributionsElectronic supplementary information (ESI) available: Text pertaining to computational methods and figures pertaining to convergence of VIE quantities during the molecular dynamics simulation, as well as autocorrelation and normality plots of computed vertical gap quantities. Also included are plots of diabatic free energy curves, thermodynamic integration results, depictions of RESP and NPA charges on each atom for each molecule within the test set, and an example input file/keyword selection for the QM/MM molecular dynamics trajectories produced in CP2K. See DOI: 10.1039/c4cp04760eGuerard, Jennifer J et al. | 2015
- 14811
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Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributionsGuerard, Jennifer J. / Tentscher, Peter R. / Seijo, Marianne et al. | 2015
- 14827
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High and stable photoelectrochemical activity of ZnO/ZnSe/CdSe/CuxS core–shell nanowire arrays: nanoporous surface with CuxS as a hole mediatorOuyang, Wei-Xin / Yu, Yu-Xiang / Zhang, Wei-De et al. | 2015
- 14827
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High and stable photoelectrochemical activity of ZnO/ZnSe/CdSe/CuxS core-shell nanowire arrays: nanoporous surface with CuxS as a hole mediatorElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01421bYu, Yu-Xiang et al. | 2015
- 14836
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The influence of yttrium dopant on the properties of anatase nanoparticles and the performance of dye-sensitized solar cellsZhao, Bingxin / Wang, Jinshu / Li, Hongyi et al. | 2015
- 14843
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The working mechanism of the β-carbonic anhydrase degrading carbonyl sulphide (COSase): a theoretical studyPiazzetta, P. / Marino, T. / Russo, N. et al. | 2015
- 14843
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The working mechanism of the b-carbonic anhydrase degrading carbonyl sulphide (COSase): a theoretical studyPiazzetta, P. / Marino, T. / Russo, N. et al. | 2015
- 14843
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The working mechanism of the β-carbonic anhydrase degrading carbonyl sulphide (COSase): a theoretical studyElectronic supplementary information (ESI) available: Cartesian coordinates of the stationary points intercepted along the lower energy path. Investigated reaction mechanism considering the water molecule not in the X-ray determined position (Scheme S1), the potential energy surface (Fig. S1) and related geometries (Fig. S2). IRC calculated for the characterized TSs along the PES (Fig. S3). Optimized structures of the intermediates Int4 and Int5 (Fig. S4) and optimized structures for INT3, TS4 and INT4 (Fig. S5) from the larger size cluster model (159 atoms) can also be found. See DOI: 10.1039/c4cp05975aPiazzetta, P et al. | 2015
- 14849
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A durable surface-enhanced Raman scattering substrate: ultrathin carbon layer encapsulated Ag nanoparticle arrays on indium-tin-oxide glassBian, Juncao / Li, Qian / Huang, Chao et al. | 2015
- 14849
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A durable surface-enhanced Raman scattering substrate: ultrathin carbon layer encapsulated Ag nanoparticle arrays on indium-tin-oxide glassElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05803hHuang, Chao et al. | 2015
- 14856
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Simultaneous enhancement in mechanical strength, electrical conductivity, and electromagnetic shielding properties in PVDF–ABS blends containing PMMA wrapped multiwall carbon nanotubesKar, Goutam Prasanna / Biswas, Sourav / Bose, Suryasarathi et al. | 2015
- 14866
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Phase stability and Raman vibration of the molybdenum ditelluride (MoTe2) monolayerKan, Min / Nam, Hong Gi / Lee, Young Hee et al. | 2015
- 14872
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Conformation of poly(ethylene oxide) dissolved in the solvate ionic liquid [Li(G4)]TFSIElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02033fWarr, Gregory G et al. | 2015
- 14872
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Conformation of poly(ethylene oxide) dissolved in the solvate ionic liquid [Li(G4)]TFSIChen, Zhengfei / FitzGerald, Paul A. / Warr, Gregory G. et al. | 2015
- 14879
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Computation assisted design of favored composition for ternary Mg–Cu–Y metallic glass formationWang, Q. / Li, J. H. / Liu, B. X. et al. | 2015
- 14890
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How can [MoIV(CN)6]2−, an apparently octahedral (d)2 complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurementsRadoń, Mariusz / Rejmak, Paweł / Fitta, Magdalena et al. | 2015
- 14903
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Room temperature NO2 sensing: what advantage does the rGO–NiO nanocomposite have over pristine NiO?Zhang, Jian / Zeng, Dawen / Zhao, Shiqian et al. | 2015
- 14912
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An automated transition state search using classical trajectories initialized at multiple minimaMartínez-Núñez, Emilio et al. | 2015
- 14922
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Tailored electrical conductivity, electromagnetic shielding and thermal transport in polymeric blends with graphene sheets decorated with nickel nanoparticlesPawar, Shital Patangrao / Stephen, Samuel / Bose, Suryasarathi et al. | 2015
- 14931
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Stimulated emission in cryogenic samples doped with free-base tetraazaporphineArabei, Serguei / McCaffrey, John G. / Galaup, Jean-Pierre et al. | 2015
- 14943
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Dielectric, thermal and mechanical properties of zirconium silicate reinforced high density polyethylene composites for antenna applicationsVarghese, Jobin / Nair, Dinesh Raghavan / Mohanan, Pezholil et al. | 2015
- 14951
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Role of hydration in phosphatidylcholine reverse micelle structure and gelation in cyclohexane: a molecular dynamics studyVierros, S. / Sammalkorpi, M. et al. | 2015
- 14961
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Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraeneSánchez-Sanz, Goar / Trujillo, Cristina / Rozas, Isabel et al. | 2015
- 14972
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Mapping the intriguing transient morphologies and the demixing behavior in PS/PVME blends in the presence of rod-like nanoparticlesXavier, Priti / Bose, Suryasarathi et al. | 2015
- 14986
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First principles study of magnetoelectric coupling in Co2FeAl/BaTiO3 tunnel junctionsYu, Li / Gao, Guoying / Zhu, Lin et al. | 2015
- 14994
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Photoluminescence of a single quantum emitter in a strongly inhomogeneous chemical environmentChizhik, Anna M. / Tarpani, Luigi / Latterini, Loredana et al. | 2015
- 15001
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Ring-fused porphyrins: extension of p-conjugation significantly affects the aromaticity and optical properties of the porphyrin p-systems and the Lewis acidity of the central metal ionsSaegusa, Y. / Ishizuka, T. / Komamura, K. et al. | 2015
- 15001
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Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ionsSaegusa, Yuta / Ishizuka, Tomoya / Komamura, Keiyu et al. | 2015
- 15012
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Alumina-entrapped Ag catalyzed nitro compounds coupled with alcohols using borrowing hydrogen methodologyLiu, Huihui / Khuan Chuah, Gaik / Jaenicke, Stephan et al. | 2015
- 15030
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On the electrostatic nature of electridesKumar, Anmol / Gadre, Shridhar R. et al. | 2015
- 15036
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Structure–activity relationship of Cr/Ti-PILC catalysts using a pre-modification method for NO oxidation and their surface species studyZhong, Lei / Yu, Yang / Cai, Wei et al. | 2015
- 15046
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Can a single water molecule really affect the HO2 + NO2 hydrogen abstraction reaction under tropospheric conditions?Zhang, Tianlei / Wang, Rui / Chen, Hao et al. | 2015
- 15056
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Structure and dynamics of metallic and carburized catalytic Ni nanoparticles: effects on growth of single-walled carbon nanotubesGomez-Ballesteros, Jose L. / Balbuena, Perla B. et al. | 2015
- 15065
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A first-principles study of the electronic structure and mechanical and optical properties of CaAlSiN3Wang, Zhanyu / Shen, Bo / Dong, Fei et al. | 2015
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Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systemsElectronic supplementary information (ESI) available: Details on triplet excitation energies, trajectory analysis and assessment of ADC(2) method. See DOI: 10.1039/c5cp01429hCurchod, Basile F. E et al. | 2015
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How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivityElectronic supplementary information (ESI) available: The equilibrium geometries of all the molecules studied and Tables S1-S35. See DOI: 10.1039/c4cp04876hRulíšek, Lubomír et al. | 2015
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The structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modelingElectronic supplementary information (ESI) available: A figure with calculated 4f core levels of platinum species in eV versus the number of Pt-O contacts or the sum of reciprocal squares of Pt-O distances, and a figure with thermodynamic models for the various modeled series PtOX/Ce21O42−Y (X, Y = 0 to 2) and for the pure Ce21O42 at 300, 800, and at 1200 K. See DOI: 10.1039/c5cp01685aNeyman, Konstantin M et al. | 2015