A fully general time-dependent multiconfiguration self-consistent-field method for the electron-nuclear dynamics (English)
- New search for: Anzaki, R.
- New search for: Sato, T.
- New search for: Ishikawa, K.
- New search for: Anzaki, R.
- New search for: Sato, T.
- New search for: Ishikawa, K.
In:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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19
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22008-22015
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2017
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ISSN:
- Article (Journal) / Print
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Title:A fully general time-dependent multiconfiguration self-consistent-field method for the electron-nuclear dynamics
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Contributors:
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Published in:PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY ; 19, 33 ; 22008-22015
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- New search for: Royal Society of Chemistry
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Publication date:2017-01-01
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Size:8 pages
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Table of contents – Volume 19, Issue 33
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 228
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A fully general time-dependent multiconfiguration self-consistent-field method for the electron-nuclear dynamicsAnzaki, Ryoji et al. | 2017
- 21907
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Front cover| 2017
- 2197
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The reaction of Criegee intermediate CH2OO with water dimer: primary products and atmospheric impactElectronic supplementary information (ESI) available: Details of experimental data analysis and global atmospheric model. See DOI: 10.1039/c7cp03265jSheps, Leonid et al. | 2017
- 21980
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Optimal hydrogen storage in sodium substituted lithium fulleridesGaboardi, Mattia / Milanese, Chiara / Magnani, Giacomo / Girella, Alessandro / Pontiroli, Daniele / Cofrancesco, Pacifico / Marini, Amedeo / Riccò, Mauro et al. | 2017
- 21908
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Inside front cover| 2017
- 21909
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Contents list| 2017
- 2216
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Beam-profile-compensated quantum yield measurements of upconverting nanoparticlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03785fMousavi, Monirehalsadat et al. | 2017
- 22190
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Compositional phase diagram and microscopic mechanism of Ba1−xCaxZryTi1−yO3 relaxor ferroelectricsLiu, Shi-Yu / Meng, Yang / Liu, Shiyang / Li, De-Jun / Li, Yaping / Liu, Yingdi / Shen, Yaogen / Wang, Sanwu et al. | 2017
- 2221
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Elucidating the impact of A-site cation change on photocatalytic H2 and O2 evolution activities of perovskite-type LnTaON2 (Ln = La and Pr)Electronic supplementary information (ESI) available. CCDC 1552533 and 1552537. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp03714gHojamberdiev, Mirabbos et al. | 2017
- 2223
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Molecular determinants involved in differential behaviour between soluble tissue factor and full-length tissue factor towards factor VIIaElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02179hPrasad, Ramesh et al. | 2017
- 2223
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van der Waals heterostructures based on allotropes of phosphorene and MoSe2Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03960cKaur, Sumandeep et al. | 2017
- 2232
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Highly-dispersed TiO2 nanoparticles with abundant active sites induced by surfactants as a prominent substrate for SERS: charge transfer contributionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04361aYang, Libin et al. | 2017
- 2233
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Hydrotrope induced structural modifications in CTAB/butanol/water/isooctane reverse micellar systemsElectronic supplementary information (ESI) available: Scheme 1, density of reverse micellar systems, volume fraction of hydrotrope-based reverse micellar systems, scattering length density table, structural parameters of reverse micellar systems, tabulated parameters obtained from the model fit of scattering profiles at different water loadings, Experimental section, schematic representation of the structural transition in hydrotrope-based reverse micellar systems (PDF), model independent analysis of SAXS data and references. See DOI: 10.1039/c7cp03191bSethi, Vaishali et al. | 2017
- 2241
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On the shuttling mechanism of a chlorine atom in a chloroaluminum phthalocyanine based molecular switchElectronic supplementary information (ESI) available: The evolution process from structure U to D. See DOI: 10.1039/c7cp03153jSong, Huanjun et al. | 2017
- 22406
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Interface nanoparticle control of a nanometer water pumpSu, Jiaye / Zhao, Yunzhen / Fang, Chang / Bilal Ahmed, Syed / Shi, Yue et al. | 2017
- 2252
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Charging assisted structural phase transitions in monolayer InSeElectronic supplementary information (ESI) available: Calculated phonon dispersion of the β-InSe phase is presented. Also shown are the band structures of charged, Li-decorated and distorted β phase InSe, the NEB result for ¼ sodium adsorbed γ InSe, and the electronic band structures of the bulk β-InSe phase, as well as those for the few-layer and bulk γ-InSe phase. See DOI: 10.1039/c7cp04469kKou, Liangzhi et al. | 2017
- 2258
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Hill kinetics as a noise filter: the role of transcription factor autoregulation in gene cascadesElectronic supplementary information (ESI) available: casauto_pccp_supp.pdf. See DOI: 10.1039/c7cp00743dOchab-Marcinek, Anna et al. | 2017
- 2259
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Phase separation dynamics of polydisperse colloids: a mean-field lattice-gas theoryElectronic supplementary information (ESI) available: Animation shows evolution of phase-separation dynamics snapshots for a binary mixture (left) and their two-dimensional density histograms (right). Parameters: pA = pB = 0.435, T = 0.5, d = 0.25, w0 = 1, ws = 0, L = 150, from t = 0 to t = 4497.5. See DOI: 10.1039/c7cp04062hde Castro, Pablo et al. | 2017
- 22061
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The pressure–temperature phase diagram of pure Co based on first-principles calculationsWang, Cuiping / Li, Cong / Han, Jiajia / Yan, Lihui / Deng, Bin / Liu, Xingjun et al. | 2017
- 22069
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Density functional theory study on the metal–support interaction between a Au9 cluster and an anatase TiO2(001) surfaceJiang, Zong-You / Zhao, Zong-Yan et al. | 2017
- 22078
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Investigation of electronic transport under mechanical strain in a molecular junction composed of a polyyne bridge connected to SWCNT electrodesCorrêa, S. M. / Ferreira, D. F. S. / Siqueira, M. R. S. / Reis-Silva, J. C. / Leal, J. F. P. / da Silva, C. A. B. / Del Nero, J. et al. | 2017
- 2288
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Circularly polarized laser emission in optically active organic dye solutionsElectronic supplementary information (ESI) available: Photophysical, chiroptical, and laser characterization apparatus and procedures. Polarimetry formalism. Fig. S1-S3. See DOI: 10.1039/c7cp03303fCerdán, Luis et al. | 2017
- 22094
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A structural signature of the breakdown of the Stokes–Einstein relation in metallic liquidsPan, Shao-Peng / Feng, Shi-Dong / Qiao, Jun-Wei / Niu, Xiao-Feng / Wang, Wei-Min / Qin, Jing-Yu et al. | 2017
- 21929
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Impact of sequential surface-modification of graphene oxide on ice nucleationBiggs, Caroline I. / Packer, Christopher / Hindmarsh, Steven / Walker, Marc / Wilson, Neil R. / Rourke, Jonathan P. / Gibson, Matthew I. et al. | 2017
- 21929
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Impact of sequential surface-modification of graphene oxide on ice nucleationElectronic supplementary information (ESI) available: This includes full experimental procedures and additional characterisation information. See DOI: 10.1039/c7cp03219fBiggs, Caroline I et al. | 2017
- 21933
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Polarization transfer efficiency in PHIP experimentsEmondts, M. / Colell, J. F. P. / Blümich, B. / Schleker, P. P. M. et al. | 2017
- 21933
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Polarization transfer efficiency in PHIP experimentsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04296eEmondts, M et al. | 2017
- 21938
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Mechanistic investigations of confinement effects on the self-assembly of symmetric amphiphilic copolymers in thin filmsMu, Dan / Li, Jian-Quan / Feng, Sheng-Yu et al. | 2017
- 21946
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Experimental and theoretical studies on fluvastatin primary photoproduct formationJarmużek, Dorota / Pedzinski, Tomasz / Hoffmann, Marcin / Siodła, Tomasz / Salus, Kinga / Pluskota-Karwatka, Donata et al. | 2017
- 21946
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Experimental and theoretical studies on fluvastatin primary photoproduct formationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01094jJarmu ek, Dorota et al. | 2017
- 21955
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Interfacial structure of atomically flat polycrystalline Pt electrodes and modified Sauerbrey equationKim, Jutae / Urchaga, Patrick / Baranton, Stève / Coutanceau, Christophe / Jerkiewicz, Gregory et al. | 2017
- 21955
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Interfacial structure of atomically flat polycrystalline Pt electrodes and modified Sauerbrey equationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02528aKim, Jutae et al. | 2017
- 21964
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The influence of topological phase transition on the superfluid density of overdoped copper oxidesShaginyan, V. R. / Stephanovich, V. A. / Msezane, A. Z. / Japaridze, G. S. / Popov, K. G. et al. | 2017
- 21964
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The influence of topological phase transition on the superfluid density of overdoped copper oxidesPACS numbers: 71.27.+a, 43.35.+d, 71.10.HfShaginyan, V. R et al. | 2017
- 21970
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The reaction of Criegee intermediate CH2OO with water dimer: primary products and atmospheric impactSheps, Leonid / Rotavera, Brandon / Eskola, Arkke J. / Osborn, David L. / Taatjes, Craig A. / Au, Kendrew / Shallcross, Dudley E. / Khan, M. Anwar H. / Percival, Carl J. et al. | 2017
- 21987
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A graphitic edge plane rich meso-porous carbon anode for alkaline water electrolysisShin, Dongyoon / Choun, Myounghoon / Ham, Hyung Chul / Lee, Jae Kwang / Lee, Jaeyoung et al. | 2017
- 21987
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A graphitic edge plane rich meso-porous carbon anode for alkaline water electrolysisElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03208kShin, Dongyoon et al. | 2017
- 21996
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Spectral dependence of photoemission in multiphoton ionization of NO2 by femtosecond pulses in the 375–430 nm rangePoullain, S. Marggi / Cireasa, R. / Cornaggia, C. / Simon, M. / Marin, T. / Guillemin, R. / Houver, J. C. / Lucchese, R. R. / Dowek, D. et al. | 2017
- 22016
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Beam-profile-compensated quantum yield measurements of upconverting nanoparticlesMousavi, Monirehalsadat / Thomasson, Björn / Li, Meng / Kraft, Marco / Würth, Christian / Resch-Genger, Ute / Andersson-Engels, Stefan et al. | 2017
- 22023
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van der Waals heterostructures based on allotropes of phosphorene and MoSe2Kaur, Sumandeep / Kumar, Ashok / Srivastava, Sunita / Tankeshwar, K. et al. | 2017
- 22033
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Hydrotrope induced structural modifications in CTAB/butanol/water/isooctane reverse micellar systemsSethi, Vaishali / Mishra, Jayanti / Bhattacharyya, Arpan / Sen, Debasi / Ganguli, Ashok K. et al. | 2017
- 22049
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Triplet–triplet annihilation upconversion kinetics of C60–Bodipy dyads as organic triplet photosensitizersWei, Yaxiong / Zhou, Miaomiao / Zhou, Qiaohui / Zhou, Xiaoguo / Liu, Shilin / Zhang, Song / Zhang, Bing et al. | 2017
- 22088
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Circularly polarized laser emission in optically active organic dye solutionsCerdán, Lui / Moreno, Florencio / Johnson, Mizuki / Muller, Gille / de la Moya, Santiago / García-Moreno, Inmaculada et al. | 2017
- 22099
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Adsorption of anti-inflammatory nimesulide by graphene materials: a combined theoretical and experimental studyJauris, I. M. / Matos, C. F. / Zarbin, A. J. G. / Umpierres, C. S. / Saucier, C. / Lima, E. C. / Fagan, S. B. / Zanella, I. / Machado, F. M. et al. | 2017
- 22111
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Investigating the evolving microstructure of lithium metal electrodes in 3D using X-ray computed tomographyTaiwo, O. O. / Finegan, D. P. / Paz-Garcia, J. M. / Eastwood, D. S. / Bodey, A. J. / Rau, C. / Hall, S. A. / Brett, D. J. L. / Lee, P. D. / Shearing, P. R. et al. | 2017
- 22121
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Quantification of nucleobases/gold nanoparticles interactions: energetics of the interactions through apparent binding constants determinationCarnerero, J. M. / Sánchez-Coronilla, A. / Martín, E. I. / Jimenez-Ruiz, A. / Prado-Gotor, R. et al. | 2017
- 22121
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Quantification of nucleobases/gold nanoparticles interactions: energetics of the interactions through apparent binding constants determinationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03692bCarnerero, J. M et al. | 2017
- 22129
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Electron transport properties in dye-sensitized solar cells with {001} facet-dominant TiO2 nanoparticlesMaitani, M. M. / Tanaka, K. / Shen, Q. / Toyoda, T. / Wada, Y. et al. | 2017
- 22141
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Spin dynamics of light-induced charge separation in composites of semiconducting polymers and PC60BM revealed using Q-band pulse EPRElectronic supplementary information (ESI) available: ED EPR spectra of RR-P3HT/PC60BM composites in the dark and under continuous light illumination, ED flash-induced EPR spectra of RR-P3HT/PC60BM measured with pre-saturation at different temperatures, simulations of the nutation curves for tight SCPP RR-P3HT&z.rad;+/PC60BM&z.rad;− with different parameters of exchange and dipolar interactions, a model system for DFT calculations and computed g-factors of the positively charged polythiophene polaron as a function of a distance to a negative point charge, simulations of the extracted SCPP spectrum with a modified RR-P3HT&z.rad;+g-tensor. See DOI: 10.1039/c7cp03680aLukina, E. A et al. | 2017
- 22141
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Spin dynamics of light-induced charge separation in composites of semiconducting polymers and PC60BM revealed using Q-band pulse EPRLukina, E. A. / Suturina, E. / Reijerse, E. / Lubitz, W. / Kulik, L. V. et al. | 2017
- 22153
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Tunable interaction between metal clusters and grapheneLenz Baldez, Raisi N. / Piquini, Paulo / Schmidt, Alex A. / Kuroda, Marcelo A. et al. | 2017
- 22161
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Photoexcitation dynamics of p-nitroaniline and N,N-dimethyl-p-nitroaniline in 1-alkyl-3-methylimidazolium-cation based ionic liquids with different alkyl-chain lengthsElectronic supplementary information (ESI) available: Tables of the parameters obtained by the fit of the time profiles of the transient absorption at different wavelengths in different ionic liquids, the table of parameters obtained by the spectral simulation of DMpNA, plots of the time profiles of the transient absorption at different wavelengths in different ionic liquids, a typical example of the simulation of the absorption spectrum by a single vibrational mode model. See DOI: 10.1039/c7cp03610hKimura, Y et al. | 2017
- 22161
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Photoexcitation dynamics of p-nitroaniline and N,N-dimethyl-p-nitroaniline in 1-alkyl-3-methylimidazolium-cation based ionic liquids with different alkyl-chain lengthsKimura, Y. / Ibaraki, S. / Hirano, R. / Sugita, Y. / Yasaka, Y. / Ueno, M. et al. | 2017
- 22169
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Excited state dynamics and conformations of a Cu(ii)-phthalocyanine-perylenebisimide dyadWilma, K. / Unger, T. / Tuncel Kostakoğlu, S. / Hollfelder, M. / Hunger, C. / Lang, A. / Gürek, A. G. / Thelakkat, M. / Köhler, J. / Köhler, A. et al. | 2017
- 22169
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Excited state dynamics and conformations of a Cu(ii)-phthalocyanine-perylenebisimide dyadElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04026aWilma, K et al. | 2017
- 22177
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A simple bulk modulus model for crystal materials based on the bond valence modelLiu, Xiao / Wang, Hao / Wang, Weimin / Fu, Zhengyi et al. | 2017
- 22177
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A simple bulk modulus model for crystal materials based on the bond valence modelElectronic supplementary information (ESI) available: Details of bond bulk modulus calculation and the ICSD number of the taken crystal structure and parameter values related to the bulk modulus calculation. See DOI: 10.1039/c7cp03739bLiu, Xiao et al. | 2017
- 22197
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The photoluminescence, thermal properties and tunable color of Na1−xAl1+2xSi1−2xO4:xCe3+/Tb3+/Dy3+via energy transfer: a single-component multicolor-emitting phosphorXu, Chengyi / Song, Yanhua / Guan, Hongxia / Sheng, Ye / Ma, Pingchuan / Zhou, Xiuqing / Shi, Zhan / Zou, Haifeng et al. | 2017
- 22210
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Elucidating the impact of A-site cation change on photocatalytic H2 and O2 evolution activities of perovskite-type LnTaON2 (Ln = La and Pr)Hojamberdiev, Mirabbo / Bekheet, Maged F. / Hart, Judy N. / Vequizo, Junie Jhon M. / Yamakata, Akira / Yubuta, Kunio / Gurlo, Aleksander / Hasegawa, Masashi / Domen, Kazunari / Teshima, Katsuya et al. | 2017
- 22221
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The VN3H defect in diamond: a quantum-mechanical characterizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03957cGentile, Francesco Silvio et al. | 2017
- 22221
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The VN3H defect in diamond: a quantum-mechanical characterizationGentile, Francesco Silvio / Salustro, Simone / Causà, Mauro / Erba, Alessandro / Carbonniére, Philippe / Dovesi, Roberto et al. | 2017
- 22230
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Molecular determinants involved in differential behaviour between soluble tissue factor and full-length tissue factor towards factor VIIaPrasad, Ramesh / Sen, Prosenjit et al. | 2017
- 22243
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Periodic density functional theory analysis of direct methane conversion into ethylene and aromatic hydrocarbons catalyzed by Mo4C2/ZSM-5Yin, Feng / Li, Meng-Ru / Wang, Gui-Chang et al. | 2017
- 22243
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Periodic density functional theory analysis of direct methane conversion into ethylene and aromatic hydrocarbons catalyzed by Mo4C2/ZSM-5Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03440gYin, Feng et al. | 2017
- 22256
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Neutron vibrational spectroscopic studies of novel tire-derived carbon materialsElectronic supplementary information (ESI) available: XPS scans of TR, ATR, and commercial graphite (Fig. S1-S3) and ab initio calculations on related model molecules (Fig. S4-S13). See DOI: 10.1039/c7cp03750cLi, Yunchao et al. | 2017
- 22256
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Neutron vibrational spectroscopic studies of novel tire-derived carbon materialsLi, Yunchao / Cheng, Yongqiang / Daemen, Luke L. / Veith, Gabriel M. / Levine, Alan M. / Lee, Richard J. / Mahurin, Shannon M. / Dai, Sheng / Naskar, Amit K. / Paranthaman, Mariappan Paran et al. | 2017
- 22263
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The influence of a thermoresponsive polymer on the microdynamic phase transition mechanisms of distinctly structured thermoresponsive ionic liquidsMa, Lan / Wang, Ge / Sun, Shengtong / Wu, Peiyi et al. | 2017
- 22263
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The influence of a thermoresponsive polymer on the microdynamic phase transition mechanisms of distinctly structured thermoresponsive ionic liquidsElectronic supplementary information (ESI) available: Turbidity measurements and 1H NMR spectra of [P4,4,4,6][MC3S]/PIPOZ and [P4,4,4,4][SS]/PIPOZ. See DOI: 10.1039/c7cp03602gMa, Lan et al. | 2017
- 22272
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A ground state potential energy surface for HONO based on a neural network with exponential fitting functionsPradhan, Ekadashi / Brown, Alex et al. | 2017
- 22272
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A ground state potential energy surface for HONO based on a neural network with exponential fitting functionsElectronic supplementary information (ESI) available: 1D potentials used for energy filtering (Tables S1 and S2); previously reported experimental and computational geometries for trans-HONO, cis-HONO, and TStrans↔cis (Table S3); optimized geometries for HNO2 as well as transition states for 1,2 and 1,3-H-atom migration, including previously reported values (Table S4); T1 diagnostics (Table S5); harmonic frequencies for stationary points (Tables S6-S8); trans-cis energy differences for different computational methods (Table S9); 1D and 2D grids used to generate the ab initio data (Tables S10-S12); RMSE as a function of number of neurons for the CCSD(T)-F12/cc-pVTZ-F12 and CCSD(T)/CBS PESs (Table S13); fundamental vibrational frequencies determined on refit analytical PES (Table S14); selected overtones and combination bands (Tables S15 and S16); MCTDH operator files for the NN-expnn PESs with 90 neurons. See DOI: 10.1039/c7cp04010ePradhan, Ekadashi et al. | 2017
- 22282
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A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bondsSinha Ray, Suvonil / Ghosh, Anirban / Shit, Anindita / Chaudhuri, Rajat K. / Chattopadhyay, Sudip et al. | 2017
- 22302
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Highly-dispersed TiO2 nanoparticles with abundant active sites induced by surfactants as a prominent substrate for SERS: charge transfer contributionYang, Libin / Yin, Di / Shen, Yu / Yang, Ming / Li, Xiuling / Han, Xiaoxia / Jiang, Xin / Zhao, Bing et al. | 2017
- 22309
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Landscape of the structure-O-H bond dissociation energy relationship of oximes and hydroxylaminesDao, R. / Wang, X. / Chen, K. / Zhao, C. / Yao, J. / Li, H. et al. | 2017
- 22321
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The low populated folding intermediate of a mutant of the Fyn SH3 domain identified by a simple modelWu, Jing / Chen, Guojun / Zhang, Zhuqing / Zhang, Ping / Chen, Tao et al. | 2017
- 22321
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The low populated folding intermediate of a mutant of the Fyn SH3 domain identified by a simple modelElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04139jWu, Jing et al. | 2017
- 22329
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Electrochemical (de)lithiation of silver ferrite and composites: mechanistic insights from ex situ, in situ, and operando X-ray techniquesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04012aDurham, Jessica L et al. | 2017
- 22329
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Electrochemical (de)lithiation of silver ferrite and composites: mechanistic insights from ex situ, in situ, and operando X-ray techniquesDurham, Jessica L. / Brady, Alexander B. / Cama, Christina A. / Bock, David C. / Pelliccione, Christopher J. / Zhang, Qing / Ge, Mingyuan / Li, Yue Ru / Zhang, Yiman / Yan, Hanfei et al. | 2017
- 22344
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The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidationAli, Sajjad / Fu Liu, Tian / Lian, Zan / Li, Bo / Sheng Su, Dang et al. | 2017
- 22344
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The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidationElectronic supplementary information (ESI) available: The structure information and atom number in the cell of the investigated carbon nanotubes are shown in Table S1. The comparison of the binding energy of Au in different exchange correlation functions are shown in Table S2. The optimized geometry of CO on pristine armchair (5,5) and zigzag (5,5) SWCNTs are represented in Fig. S1. The spins polarize partial density of states and structural parameters of Au/m-SWCNT for the LH mechanism are shown in Fig. S2 and Table S4, respectively. The optimized geometry binding energy of Au, CO and O2 adsorption on Au/m-SWCNT (5,5) and Au/SWCNT (5,5) are shown in Fig. S3. Fig. S4 presents Au and CO adsorption on Au/SW-SWCNT (8,0) with different binding sites. The optimized geometry of CO2 and O adsorption on Au/m-SWCNT (8,0) and Au/di-SWCNT (8,0) are shown in Fig. S5. The magnetic moments of Au and C atoms at the defected sites of SWCNT are summarized in Table S4. The tri-molecular ER mechanism for Au/m-SWCNT is shown in Fig. S6. See DOI: 10.1039/c7cp03793gAli, Sajjad et al. | 2017
- 22355
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Heme isomers substantially affect heme's electronic structure and functionKepp, Kasper P. et al. | 2017
- 22355
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Heme isomers substantially affect heme's electronic structure and functionElectronic supplementary information (ESI) available: The electronic energies, zero-point energies from vibration frequency computations, and thermochemical corrections to all computed systems (Table S1); the def2-TZVPP energies with dispersion corrections for TPSSh, B3LYP, and PBE (Table S2); the relative energies of the isomers in kJ mol−1 (Table S3); the corresponding energies plotted (Fig. S1); the computed half potentials vs. SHE (Table S4); optimized bond lengths (Table S5); histogram of Fe-O and O-O bond lengths in O2-adducts (Fig. S2); energy separations between high- and low-spin states for planar hemes (Table S6) and O2-adducts (Table S7); doublet-quartet energy separations for compound I (Table S8); electronic energies (in hartree) for computing relaxed potential energy surfaces (Table S9); electronic energies for geometry optimization and vibration and thermal corrections for 5-coordinate systems (Table S10); def2-TZVPP electronic energies of 5-coordinate systems (Table S11). See DOI: 10.1039/c7cp03285dKepp, Kasper P et al. | 2017
- 22363
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All-atom MD indicates ion-dependent behavior of therapeutic DNA polymerMelvin, Ryan L. / Gmeiner, William H. / Salsbury, Freddie R. et al. | 2017
- 22363
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All-atom MD indicates ion-dependent behavior of therapeutic DNA polymerElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03479bMelvin, Ryan L et al. | 2017
- 22375
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Site-dependent effects of methylation on the electronic spectra of jet-cooled methylated xanthine compoundsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03380jKim, Doory et al. | 2017
- 22375
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Site-dependent effects of methylation on the electronic spectra of jet-cooled methylated xanthine compoundsKim, Doory / Yang, Key Young / Kim, Hyung Min / Kim, Tae-Rae / Kim, Nam Joon / Shin, Seokmin / Kim, Seong Keun et al. | 2017
- 22385
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Spin polynomial similarity transformation for repulsive Hamiltonians: interpolating between coupled cluster and spin-projected unrestricted Hartree–FockGomez, John A. / Degroote, Matthia / Zhao, Jinmo / Qiu, Yiheng / Scuseria, Gustavo E. et al. | 2017
- 22395
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Synthesis of N-doped graphene quantum dots by pulsed laser ablation with diethylenetriamine (DETA) and their photoluminescenceSantiago, S. R. M. / Lin, T. N. / Chang, C. H. / Wong, Y. A. / Lin, C. A. J. / Yuan, C. T. / Shen, J. L. et al. | 2017
- 22401
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On the shuttling mechanism of a chlorine atom in a chloroaluminum phthalocyanine based molecular switchSong, Huanjun / Fu, Cenfeng / Li, Na / Zhu, Hao / Peng, Zhantao / Zhao, Wenhui / Dai, Jingxin / Xing, Lingbo / Huang, Zhichao / Chen, Wei et al. | 2017
- 22417
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Molecular insights into the effect of graphene packing on mechanical behaviors of graphene reinforced cis-1,4-polybutadiene polymer nanocompositesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02945dGuo, Yishuo et al. | 2017
- 22417
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Molecular insights into the effect of graphene packing on mechanical behaviors of graphene reinforced cis-1,4-polybutadiene polymer nanocompositesGuo, Yishuo / Liu, Jun / Wu, Youping / Zhang, Liqun / Wang, Zhao / Li, Ying et al. | 2017
- 22434
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Water and CO (co-)adsorption on pseudomorphic Pt films on Ru(0001) - a low-temperature scanning tunneling microscopy studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03961aSchilling, Martin et al. | 2017
- 22434
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Water and CO (co-)adsorption on pseudomorphic Pt films on Ru(0001) – a low-temperature scanning tunneling microscopy studySchilling, Martin / Brimaud, Sylvain / Behm, R. Jürgen et al. | 2017
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The opening/closure of the P-loop and hinge of BCR-ABL1 decodes the low/high bioactivities of dasatinib and axitinibWang, Jianyi / Chen, Qing / Wang, Mian / Zhong, Cheng et al. | 2017
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The opening/closure of the P-loop and hinge of BCR-ABL1 decodes the low/high bioactivities of dasatinib and axitinibElectronic supplementary information (ESI) available: MD analyses and binding free energy calculations about DFG-in conformational BCR-ABL1 as well as other supporting data. See DOI: 10.1039/c7cp03443aWang, Jianyi et al. | 2017
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Spectroscopic characterization of the on-surface induced (cyclo)dehydrogenation of a N-heteroaromatic compound on noble metal surfacesPalacio, I. / Pinardi, A. L. / Martínez, J. I. / Preobrajenski, A. / Cossaro, A. / Jancarik, A. / Stará, I. / Starý, I. / Méndez, J. / Martín-Gago, J. A. et al. | 2017
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Role of carboxylic acid groups in the reduction of nitric oxide by carbon at low temperature, as exemplified by graphene oxideElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01541kZhang, J et al. | 2017
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Role of carboxylic acid groups in the reduction of nitric oxide by carbon at low temperature, as exemplified by graphene oxideZhang, J. / Gao, Q. / Li, X. M. / Zhou, J. Z. / Ruan, X. X. / Liu, Q. / Qian, G. R. / Xu, Z. P. et al. | 2017
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A complicated biocomputing system based on multi-responsive P(NIPAM-co-APBA) copolymer film electrodes and electrocatalysis of NADHElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04030jLiang, Jiying et al. | 2017
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A complicated biocomputing system based on multi-responsive P(NIPAM-co-APBA) copolymer film electrodes and electrocatalysis of NADHLiang, Jiying / Yu, Xue / Yang, Tiangang / Li, Menglu / Shen, Li / Jin, Yue / Liu, Hongyun et al. | 2017
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External electric field control: driving the reactivity of metal-free azide–alkyne click reactionsBhattacharyya, Kalishankar / Karmakar, Sharmistha / Datta, Ayan et al. | 2017
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External electric field control: driving the reactivity of metal-free azide-alkyne click reactionsElectronic supplementary information (ESI) available: Additional computational results, Cartesian coordinates, energies, harmonic frequencies for all the structures reported (1-6), implicit solvent corrections, profiles for variation of an electronic energy barrier with an EEF and ref. 23. See DOI: 10.1039/c7cp04202gBhattacharyya, Kalishankar et al. | 2017
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Enzymatic activity inside a DNA/peptide complexPan, Wei / Wen, Hao / Liang, Dehai et al. | 2017
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Enzymatic activity inside a DNA/peptide complexElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04066kPan, Wei et al. | 2017
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Constructing heterostructured Li–Fe–Ni–Mn–O cathodes for lithium-ion batteries: effective improvement of ultrafast lithium storageZhao, Taolin / Zhou, Na / Zhang, Xiaoxiao / Xue, Qing / Wang, Yuhua / Yang, Minli / Li, Li / Chen, Renjie et al. | 2017
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Charging assisted structural phase transitions in monolayer InSeKou, Liangzhi / Du, Aijun / Ma, Yandong / Liao, Ting / Chen, Changfeng et al. | 2017
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Phase separation dynamics of polydisperse colloids: a mean-field lattice-gas theorydeCastro, P. / Sollich, P. et al. | 2017
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Nonlinear behavior and fluctuation-induced dynamics in the photosensitive Belousov–Zhabotinsky reactionVoorsluijs, Valérie / Kevrekidis, Ioannis G. / De Decker, Yannick et al. | 2017
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Ab initio study of Li, Mg and Al insertion into rutile VO2: fast diffusion and enhanced voltages for multivalent batteriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04360kKulish, Vadym V et al. | 2017
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Ab initio study of Li, Mg and Al insertion into rutile VO2: fast diffusion and enhanced voltages for multivalent batteriesKulish, Vadym V. / Koch, Daniel / Manzhos, Sergei et al. | 2017
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Stability of dye-sensitized solar cells under extended thermal stressYadav, Surendra K. / Ravishankar, Sandheep / Pescetelli, Sara / Agresti, Antonio / Fabregat-Santiago, Francisco / Di Carlo, Aldo et al. | 2017
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Stability of dye-sensitized solar cells under extended thermal stressElectronic supplementary information (ESI) available: The UV-vis spectra and chemical structures of Z907 and Ru505 dyes (Fig. S1), electrical parameter trend under 85 °C thermal stress (Fig. S2), Nyquist spectra of Z907/L-12 samples at −0.62 V (Fig. S3), plot of recombination resistances versus equivalent conduction band for Z907 samples (Fig. S4), and IS analysis for Ru-505 based devices (Fig. S5). See DOI: 10.1039/c7cp04598kYadav, Surendra K et al. | 2017
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Correlation between collective and molecular dynamics in pH-responsive cyclodextrin-based hydrogelsBottari, C. / Comez, L. / Corezzi, S. / D'Amico, F. / Gessini, A. / Mele, A. / Punta, C. / Melone, L. / Pugliese, A. / Masciovecchio, C. et al. | 2017
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Deciphering environment effects in peptide bond solvation dynamics by experiment and theoryWohlgemuth, Matthia / Miyazaki, Mitsuhiko / Tsukada, Kohei / Weiler, Martin / Dopfer, Otto / Fujii, Masaaki / Mitrić, Roland et al. | 2017
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Deciphering environment effects in peptide bond solvation dynamics by experiment and theoryElectronic supplementary information (ESI) available: Movies of the water migration dynamics, REMPI spectra of FA-W. See DOI: 10.1039/c7cp03992aWohlgemuth, Matthias et al. | 2017
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Stimuli-responsive NLO properties of tetrathiafulvalene-fused donor–acceptor chromophoresCariati, E. / Liu, X. / Geng, Y. / Forni, A. / Lucenti, E. / Righetto, S. / Decurtins, S. / Liu, S.-X. et al. | 2017
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Stimuli-responsive NLO properties of tetrathiafulvalene-fused donor-acceptor chromophoresElectronic supplementary information (ESI) available: Fig. S1 (1H COSY of 1); Fig. S2 (1H COSY of 1·(HCl)2); Fig. S3 (optimized molecular structures of 1 and 2); Fig. S4 (plot of the computed absorption spectra of 1); Fig. S5 (plot of the computed absorption spectra of 2); Table S1 (computational details of all the possible protonated forms of 1). See DOI: 10.1039/c7cp04687aCariati, E et al. | 2017
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Hill kinetics as a noise filter: the role of transcription factor autoregulation in gene cascadesOchab-Marcinek, Anna / Jędrak, Jakub / Tabaka, Marcin et al. | 2017
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Comment on “Brownian diffusion of a particle at an air/liquid interface: elastic (not viscous) response of the surface”Boniello, G. / Stocco, A. / Blanc, C. / Nobili, M. et al. | 2017
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Reply to comment on “Brownian diffusion of a particle at an air/liquid interface: elastic (not viscous) response of the surface”Toro-Mendoza, Jhoan / Rodriguez-Lopez, Gieberth / Paredes-Altuve, Oscar et al. | 2017
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Correction: Zeolitic imidazolate framework (ZIF-8) derived nanoporous carbon: the effect of carbonization temperature on the supercapacitor performance in an aqueous electrolyteYoung, Christine / Salunkhe, Rahul R. / Tang, Jing / Hu, Chi-Chang / Shahabuddin, Mohammed / Yanmaz, Ekrem / Hossain, Md. Shahriar A. / Kim, Jung Ho / Yamauchi, Yusuke et al. | 2017
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Back cover| 2017
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Electron transport properties in dye-sensitized solar cells with {001} facet-dominant TiO2 nanoparticlesElectronic supplementary information (ESI) available: The experimental details with characterization methods, and detailed data for the solar cells and other characterization techniques. See DOI: 10.1039/c7cp03593dMaitani, M. M et al. | 2017
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Tunable interaction between metal clusters and grapheneElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04615dLenz Baldez, Raisi N et al. | 2017
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Landscape of the structure-O-H bond dissociation energy relationship of oximes and hydroxylaminesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03809gDao, Rina et al. | 2017
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Adsorption of anti-inflammatory nimesulide by graphene materials: a combined theoretical and experimental studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04272hJauris, I. M et al. | 2017
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Triplet-triplet annihilation upconversion kinetics of C60-Bodipy dyads as organic triplet photosensitizersElectronic supplementary information (ESI) available: Synthetic processes of major compounds; NMR and HR-MS spectra; femtosecond transient difference absorption spectra; TTA-UC spectra. See DOI: 10.1039/c7cp03840bWei, Yaxiong et al. | 2017
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The photoluminescence, thermal properties and tunable color of Na1−xAl1+2xSi1−2xO4:xCe3+/Tb3+/Dy3+via energy transfer: a single-component multicolor-emitting phosphorElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02789cXu, Chengyi et al. | 2017
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Constructing heterostructured Li-Fe-Ni-Mn-O cathodes for lithium-ion batteries: effective improvement of ultrafast lithium storageElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04092jZhao, Taolin et al. | 2017
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Spectral dependence of photoemission in multiphoton ionization of NO2 by femtosecond pulses in the 375-430 nm rangeElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02057kPoullain, S. Marggi et al. | 2017