Termination of Ge surfaces with ultrathin GeS and GeS2 layers via solid-state sulfurizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05990f (English)
- New search for: Chen, Hui
- New search for: Chen, Hui
- New search for: Keiser, Courtney
- New search for: Du, Shixuan
- New search for: Gao, Hong-Jun
- New search for: Sutter, Peter
- New search for: Sutter, Eli
In:
Physical chemistry, chemical physics
;
19
, 48
; 32473-3248
;
2017
-
ISSN:
- Article (Journal) / Print
-
Title:Termination of Ge surfaces with ultrathin GeS and GeS2 layers via solid-state sulfurizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05990f
-
Contributors:
-
Published in:Physical chemistry, chemical physics ; 19, 48 ; 32473-3248
-
Publisher:
- New search for: The Royal Soc. of Chemistry
-
Place of publication:Cambridge
-
Publication date:2017
-
ISSN:
-
ZDBID:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Print
-
Language:English
- New search for: 35.10
- Further information on Basic classification
-
Keywords:
-
Classification:
-
Source:
Table of contents – Volume 19, Issue 48
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.
- 3232
-
Molecular dynamics simulations of propane in slit shaped silica nano-pores: direct comparison with quasielastic neutron scattering experimentsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05715fGautam, Siddharth et al. | 2017
- 32307
-
Theoretical aspects of femtosecond double-pump single-molecule spectroscopy. II. Strong-field regimePalacino-González, Elisa / Gelin, Maxim F. / Domcke, Wolfgang et al. | 2017
- 3244
-
Adsorption and diffusion of hydrogen and oxygen in FCC-Co: a first-principles studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp07208bLiu, Wusong et al. | 2017
- 32505
-
Temperature effect on the emission spectra of narrow band Mn4+ phosphors for application in LEDsLesniewski, Tadeusz / Mahlik, Sebastian / Grinberg, Marek / Liu, Ru-Shi et al. | 2017
- 3258
-
Probing electron transfer between hemin and riboflavin using a combination of analytical approaches and theoretical calculationsElectronic supplementary information (ESI) available: Thermodynamic and kinetic properties for the hemin(iii) to hemx(ii) reduction with or without RFox cofactor; thermodynamic properties of electron and proton transfer reactions between porphyrin iron and RF; Energy-minimized structures of heme(ii) and RFox; CVs of RF and hemin(iii) and at a CPE in PBS, and the relationship between peak current and scan rate; CVs of the RF-hemin(iii) mixture in PBS buffer at different scan rates; UV-Vis spectrum of RF, hemin(iii) and RF-hemin(iii) mixture before applying the electrolytic potential; in situ electrochemical fluorescence spectra of RF. See DOI: 10.1039/c7cp06492fWang, Wen-Lan et al. | 2017
- 32605
-
Dynamical properties of EMIM-SCN confined in a SiO2 matrix by means of 1H NMR relaxometryKruk, Danuta / Wojciechowski, Milosz / Verma, Yogendra Lal / Chaurasia, Sujeet Kumar / Singh, Rajendra Kumar et al. | 2017
- 3267
-
A spectroscopic study on the satellite vibronic band in phosphorescent Pt-complexes with high colour purityElectronic supplementary information (ESI) available: Images of C&z.dbd;C vibrational modes, and phosphorescence decay profiles. See DOI: 10.1039/c7cp06069fSon, Mi Rang et al. | 2017
- 3278
-
Polysulfide intercalation in bilayer-structured graphitic C3N4: a first-principles studyElectronic supplementary information (ESI) available: The optimized structures of the metastable bi-C3N4; the ones inserted by the isolated Li atom, DOL, DME and THF, respectively; the charge density differences for S8, LiPS molecules, S8 intercalation in the pristine bilayer graphene and S8 adsorption on the surface of monolayer g-C3N4; the cohesive energies of bi-C3N4 with different interlayer distances; the method to obtain optimized geometries corresponding to the representative ground states of LiPSs and solvent molecule intercalated structures. See DOI: 10.1039/c7cp05334gLi, Sinan et al. | 2017
- 32147
-
Front cover| 2017
- 32148
-
Inside front cover| 2017
- 32149
-
Contents list| 2017
- 32166
-
The σ-hole revisitedPolitzer, Peter / Murray, Jane S. / Clark, Timothy / Resnati, Giuseppe et al. | 2017
- 32179
-
Why do the Togni reagent and some of its derivatives exist in the high-energy hypervalent iodine form? New insight into the origins of their kinetic stabilityKoichi, Shungo / Leuthold, Benjamin / Lüthi, Hans P. et al. | 2017
- 32184
-
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactionsElectronic supplementary information (ESI) available: Details on the new MB16-43 set. Damping parameters for the DFT-D3 dispersion correction. Comparison between the new and old reference values for ALX6. Dispersion-corrected vs. -uncorrected results. Analysis of best and worst MAD/RMSD. Weighted total mean absolute deviations. Statistical results for all test sets and DFAs. See DOI: 10.1039/c7cp04913gGoerigk, Lars et al. | 2017
- 32184
-
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactionsGoerigk, Lar / Hansen, Andrea / Bauer, Christoph / Ehrlich, Stephan / Najibi, Asim / Grimme, Stefan et al. | 2017
- 32216
-
Mechanism of enhancement of ferroelectricity of croconic acid with temperatureMukhopadhyay, Sanghamitra / Gutmann, Matthias J. / Jiménez-Ruiz, Mónica / Jochym, Dominik B. / Wikfeldt, Kjartan T. / Refson, Keith / Fernandez-Alonso, Felix et al. | 2017
- 32226
-
Detection of the electronic structure of iron-(iii)-oxo oligomers forming in aqueous solutionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06945fSeidel, Robert et al. | 2017
- 32226
-
Detection of the electronic structure of iron-(iii)-oxo oligomers forming in aqueous solutionsSeidel, Robert / Kraffert, Katrin / Kabelitz, Anke / Pohl, Marvin N. / Kraehnert, Ralph / Emmerling, Franziska / Winter, Bernd et al. | 2017
- 32235
-
Control of chemical chaos through medium viscosity in a batch ferroin-catalysed Belousov–Zhabotinsky reactionBudroni, Marcello A. / Calabrese, Ilaria / Miele, Ylenia / Rustici, Mauro / Marchettini, Nadia / Rossi, Federico et al. | 2017
- 32242
-
Solvent effects on excitation energies obtained using the state-specific TD-DFT method with a polarizable continuum model based on constrained equilibrium thermodynamicsBi, Ting-Jun / Xu, Long-Kun / Wang, Fan / Ming, Mei-Jun / Li, Xiang-Yuan et al. | 2017
- 32253
-
Theoretical exploration of the potential applications of Sc-based MXenesLiu, Jing-He / Kan, Xiang / Amin, Bin / Gan, Li-Yong / Zhao, Yong et al. | 2017
- 32262
-
Infrared spectroscopy of hydrated polycyclic aromatic hydrocarbon cations: naphthalene+-waterElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06893jChatterjee, Kuntal et al. | 2017
- 32262
-
Infrared spectroscopy of hydrated polycyclic aromatic hydrocarbon cations: naphthalene+–waterChatterjee, Kuntal / Dopfer, Otto et al. | 2017
- 32272
-
Escape of anions from geminate recombination in THF due to charge delocalizationElectronic supplementary information (ESI) available: Additional transient absorption kinetic traces and spectra and descriptions of methods for measurement of extinction coefficients and yields. See DOI: 10.1039/c7cp05880bChen, Hung-Cheng et al. | 2017
- 32272
-
Escape of anions from geminate recombination in THF due to charge delocalizationChen, Hung-Cheng / Cook, Andrew R. / Asaoka, Sadayuki / Boschen, Jeffery S. / Windus, Theresa L. / Miller, John R. et al. | 2017
- 32286
-
The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theorySteenbergen, K. G. / Mewes, J.-M. / Pašteka, L. F. / Gäggeler, H. W. / Kresse, G. / Pahl, E. / Schwerdtfeger, P. et al. | 2017
- 32296
-
Theoretical aspects of femtosecond double-pump single-molecule spectroscopy. I. Weak-field regimePalacino-González, Elisa / Gelin, Maxim F. / Domcke, Wolfgang et al. | 2017
- 32320
-
Molecular dynamics simulations of propane in slit shaped silica nano-pores: direct comparison with quasielastic neutron scattering experimentsGautam, Siddharth / Le, Thu / Striolo, Alberto / Cole, David et al. | 2017
- 32333
-
Hydration peculiarities of graphene oxides with multiple oxidation degreesNeto, Antenor J. Paulista / Chaban, Vitaly V. / Fileti, Eudes E. et al. | 2017
- 32341
-
Carbon adsorption on doped cementite surfaces for effective catalytic growth of diamond-like carbon: a first-principles studyYang, Yang / Cui, Juan / Li, Lei / Lu, Hao / Li, D. Y. / Yan, M. F. et al. | 2017
- 32341
-
Carbon adsorption on doped cementite surfaces for effective catalytic growth of diamond-like carbon: a first-principles studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06598aYang, Yang et al. | 2017
- 32349
-
The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effectsPadula, Daniele / Cerezo, Javier / Pescitelli, Gennaro / Santoro, Fabrizio et al. | 2017
- 32361
-
Controlling N2O formation during regeneration of NOx storage and reduction catalysts: from impact of platinum-group metal type to rational utilizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05659aZhu, Jinxin et al. | 2017
- 32361
-
Controlling N2O formation during regeneration of NOx storage and reduction catalysts: from impact of platinum-group metal type to rational utilizationZhu, Jinxin / Wang, Jun / Wang, Jianqiang / Dong, Mingxin / Shen, Meiqing et al. | 2017
- 32373
-
Decreased domain size of p-DTS(FBTTh2)2/P(NDI2OD-T2) blend films due to their different solution aggregation behavior at different temperaturesZhou, Ke / Zhao, Qiaoqiao / Zhang, Rui / Cao, Xinxiu / Yu, Xinhong / Liu, Jiangang / Han, Yanchun et al. | 2017
- 32381
-
Analytical solution of the PELDOR inverse problem using the integral Mellin transformMatveeva, Anna G. / Nekrasov, Vyacheslav M. / Maryasov, Alexander G. et al. | 2017
- 32389
-
Identifying the structure of 4-chlorophenyl isocyanide adsorbed on Au(111) and Pt(111) surfaces by first-principles simulations of Raman spectraHu, Wei / Duan, Sai / Zhang, Yujin / Ren, Hao / Jiang, Jun / Luo, Yi et al. | 2017
- 32398
-
Fluctuation enhancement of ion diffusivity in liquidsOrekhov, Maksim A. et al. | 2017
- 32404
-
Adsorption and diffusion of hydrogen and oxygen in FCC-Co: a first-principles studyLiu, Wusong / Miao, Naihua / Zhu, Linggang / Zhou, Jian / Sun, Zhimei et al. | 2017
- 32412
-
Electrochemical aspects of photocatalysis: Au@FeS2 nanocomposite for removal of industrial pollutantKaur, Gurpreet / D., Pooja / Kumar, Manjeet / Thakur, Anup / Bala, Rajni / Kumar, Akshay et al. | 2017
- 32421
-
HyRes: a coarse-grained model for multi-scale enhanced sampling of disordered protein conformationsLiu, Xiaorong / Chen, Jianhan et al. | 2017
- 32421
-
HyRes: a coarse-grained model for multi-scale enhanced sampling of disordered protein conformationsElectronic supplementary information (ESI) available: Five tables and 12 figures. See DOI: 10.1039/c7cp06736dLiu, Xiaorong et al. | 2017
- 32433
-
Stability and spectral properties of the dication Ne2+2Ackermann, J. / Hogreve, H. et al. | 2017
- 32443
-
Probing halogen–halogen interactions in solutionAyzac, V. / Raynal, M. / Isare, B. / Idé, J. / Brocorens, P. / Lazzaroni, R. / Etienne, T. / Monari, A. / Assfeld, X. / Bouteiller, L. et al. | 2017
- 32451
-
How the hydrogen sorption properties of palladium are modified through interaction with iridiumGoyhenex, Christine / Piccolo, Laurent et al. | 2017
- 32451
-
How the hydrogen sorption properties of palladium are modified through interaction with iridiumElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp07155hGoyhenex, Christine et al. | 2017
- 32459
-
Microscopic understanding of the conformational features of a protein–DNA complexMondal, Sandip / Chakraborty, Kaushik / Bandyopadhyay, Sanjoy et al. | 2017
- 32459
-
Microscopic understanding of the conformational features of a protein-DNA complexElectronic supplementary information (ESI) available: IUPAC nomenclature of purine and pyrimidine nucleotides. See DOI: 10.1039/c7cp05161aMondal, Sandip et al. | 2017
- 32473
-
Termination of Ge surfaces with ultrathin GeS and GeS2 layers via solid-state sulfurizationChen, Hui / Keiser, Courtney / Du, Shixuan / Gao, Hong-Jun / Sutter, Peter / Sutter, Eli et al. | 2017
- 32481
-
On the calculation of multiplet energies of three-open-shell 4f135fn6d1 electron configuration by LFDFT: modeling the optical spectra of 4f core-electron excitation in actinide compoundsRamanantoanina, Harry et al. | 2017
- 32481
-
On the calculation of multiplet energies of three-open-shell 4f135fn6d1 electron configuration by LFDFT: modeling the optical spectra of 4f core-electron excitation in actinide compoundsElectronic supplementary information (ESI) available: Graphical representations of the LFDFT spectra of the 4f core-electron excitation in free U4+ ion, obtained from DFT calculation using the LDA and hybrid functionals; list of multiplet levels of the configuration 4f135f26d1 with non-zero transition probabilities in the intra-atomic 5f2 → 4f135f26d1 electron transitions obtained from DFT calculation using the GGA functional; graphical representation of the radial function of the Kohn-Sham orbitals with dominant uranium 4f character in free U4+ ion and (UO8)12−. See DOI: 10.1039/c7cp06198fRamanantoanina, Harry et al. | 2017
- 32492
-
Using ZnO–Cr2O3–ZnO heterostructures to characterize polarization penetration depth through non-polar filmsZhu, Xiaodong / Jhang, Jin-Hao / Zhou, Chao / Dagdeviren, Omur E. / Chen, Zheng / Schwarz, Udo D. / Altman, Eric I. et al. | 2017
- 32514
-
Supramolecular organization of a H-bonded perylene bisimide organogelator determined by transmission electron microscopy, grazing incidence X-ray diffraction and polarized infra-red spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06761eSarbu, Alexandru et al. | 2017
- 32514
-
Supramolecular organization of a H-bonded perylene bisimide organogelator determined by transmission electron microscopy, grazing incidence X-ray diffraction and polarized infra-red spectroscopySarbu, Alexandru / Hermet, Patrick / Maurin, David / Djurado, David / Biniek, Laure / Diebold, Morgane / Bantignies, Jean-Loui / Mésini, Philippe / Brinkmann, Martin et al. | 2017
- 32526
-
Ultrafast dynamics of ionic liquids in colloidal dispersionElectronic supplementary information (ESI) available: Dynamic light scattering and anisotropy decay data. See DOI: 10.1039/c7cp04441kRen, Zhe et al. | 2017
- 32526
-
Ultrafast dynamics of ionic liquids in colloidal dispersionRen, Zhe / Kelly, Jordan / Gunathilaka, C. Prasad / Brinzer, Thoma / Dutta, Samrat / Johnson, Clinton A. / Mitra, Sunayana / Garrett-Roe, Sean et al. | 2017
- 32536
-
Spin-polarized transport properties in some transition metal dithiolene complexesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05962kThi Thu Huong, Vu et al. | 2017
- 32536
-
Spin-polarized transport properties in some transition metal dithiolene complexesThi Thu Huong, Vu / Tai, Truong Ba / Jiang, Jyh-Chiang / Nguyen, Minh Tho et al. | 2017
- 32544
-
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cationElectronic supplementary information (ESI) available: Details on DIA, BLA and CT index analysis. See DOI: 10.1039/c7cp07104cCannelli, Oliviero et al. | 2017
- 32544
-
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push–pull flexible quinolinium cationCannelli, Oliviero / Giovannini, Tommaso / Baiardi, Alberto / Carlotti, Benedetta / Elisei, Fausto / Cappelli, Chiara et al. | 2017
- 32556
-
Detection of a weak ring current in a nonaromatic porphyrin nanoring using magnetic circular dichroismKowalska, Patrycja / Peeks, Martin D. / Roliński, Tomasz / Anderson, Harry L. / Waluk, Jacek et al. | 2017
- 32556
-
Detection of a weak ring current in a nonaromatic porphyrin nanoring using magnetic circular dichroismElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp07348hKowalska, Patrycja et al. | 2017
- 32566
-
Hydrogen sorption efficiency of titanium decorated calix[4]pyrrolesElectronic supplementary information (ESI) available: Optimized geometries of MeCXP, MeCXP-Ti4 and MeCXP-Ti4-nH2 (n = 4, 8, 12 and 16) in Fig. S1. The geometry of CXP-Ti3-12H2-(Ti-3H2)-CXP-Ti3-12H2 is provided in Fig. S2. Electrostatic potential maps, Hirshfeld charge analysis plots, and snap-shots of MD simulations of MeCXP, MeCXP-Ti4 and its hydrogen trapped derivatives are given in Fig. S3, S4 and S5, respectively. In Table S1 bond length parameters and in Table S2 conceptual DFT parameters and hydrogen wt% are given. In Table S3 the adsorption energy of CXP-Ti4nH2 by M06/6-311++G(d,p) and M06/6-311G(d,p) is provided. Various bond moments are provided in Tables S4 and S5 for CXP, MeCXP and its Ti decorated hydrogen adsorbed systems. The frequencies of all the optimized structures are given in Tables S6-S17. The coordinates of all optimized geometries are provided in Tables S18-S29. See DOI: 10.1039/c7cp06781jKumar, Sandeep et al. | 2017
- 32566
-
Hydrogen sorption efficiency of titanium decorated calix[4]pyrrolesKumar, Sandeep / Sathe, Rohit Y. / Kumar, T. J. Dhilip et al. | 2017
- 32575
-
Theoretical interpretation of Warburg's impedance in unsupported electrolytic cellsBarbero, G. et al. | 2017
- 32580
-
Probing electron transfer between hemin and riboflavin using a combination of analytical approaches and theoretical calculationsWang, Wen-Lan / Min, Yuan / Yu, Sheng-Song / Chen, Wei / Chen, Jie-Jie / Liu, Xiao-Yang / Yu, Han-Qing et al. | 2017
- 32589
-
Reaction mechanism of hydrogen evolution catalysed by Co and Fe complexes containing a tetra-dentate phosphine ligand – a DFT studyZhang, Ya-Qiong / Liao, Rong-Zhen et al. | 2017
- 32589
-
Reaction mechanism of hydrogen evolution catalysed by Co and Fe complexes containing a tetra-dentate phosphine ligand - a DFT studyElectronic supplementary information (ESI) available: structures and coordinates. See DOI: 10.1039/c7cp06222bZhang, Ya-Qiong et al. | 2017
- 32597
-
On the combustion mechanisms of ZrH2 in double-base propellantYang, Yanjing / Zhao, Fengqi / Yuan, Zhifeng / Wang, Ying / An, Ting / Chen, Xueli / Xuan, Chunlei / Zhang, Jiankan et al. | 2017
- 32617
-
Effects of the c-Si/a-SiO2 interfacial atomic structure on its band alignment: an ab initio studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05879aZheng, Fan et al. | 2017
- 32617
-
Effects of the c-Si/a-SiO2 interfacial atomic structure on its band alignment: an ab initio studyZheng, Fan / Pham, Hieu H. / Wang, Lin-Wang et al. | 2017
- 32626
-
Estimation of electric field effects on the adsorption of molecular superoxide species on Au based on density functional theoryRawal, Saurin H. / McKee, William C. / Xu, Ye et al. | 2017
- 32636
-
Conformational disorder and solvation properties of the key-residues of a protein in water–ethanol mixed solutionsMohanta, Dayanidhi / Santra, Santanu / Jana, Madhurima et al. | 2017
- 32636
-
Conformational disorder and solvation properties of the key-residues of a protein in water-ethanol mixed solutionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06022jMohanta, Dayanidhi et al. | 2017
- 32647
-
Theoretical identification of seven C80 fullerene isomers by XPS and NEXAFS spectroscopySong, Xiu-Neng / Hu, Jing / Wang, Sheng-Yu / Ma, Yong / Zhou, Yong / Wang, Chuan-Kui et al. | 2017
- 32655
-
Reversible switching of the spin state in a manganese phthalocyanine molecule by atomic nitrogenSun, X. / Li, Z. Y. / Jibran, M. / Pratt, A. / Yamauchi, Y. / Wang, B. et al. | 2017
- 32663
-
The silane-methane dimer revisited: more than a dispersion-bound system?Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp07241dEcheverría, Jorge et al. | 2017
- 32663
-
The silane–methane dimer revisited: more than a dispersion-bound system?Echeverría, Jorge et al. | 2017
- 32670
-
A spectroscopic study on the satellite vibronic band in phosphorescent Pt-complexes with high colour puritySon, Mi Rang / Cho, Yang-Jin / Son, Ho-Jin / Cho, Dae Won / Kang, Sang Ook et al. | 2017
- 32678
-
On the underlying mechanisms of the low observed nitrate selectivity in photocatalytic NOx abatement and the importance of the oxygen reduction reactionPatzsch, Julia / Folli, Andrea / Macphee, Donald E. / Bloh, Jonathan Z. et al. | 2017
- 32678
-
On the underlying mechanisms of the low observed nitrate selectivity in photocatalytic NOx abatement and the importance of the oxygen reduction reactionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05960dPatzsch, Julia et al. | 2017
- 32687
-
A new scaling for the rotational diffusion of molecular probes in polymer solutionsQing, Jing / Chen, Anpu / Zhao, Nanrong et al. | 2017
- 32698
-
Characterizing protein–protein-interaction in high-concentration monoclonal antibody systems with the quartz crystal microbalanceHartl, Josef / Peschel, Astrid / Johannsmann, Diethelm / Garidel, Patrick et al. | 2017
- 32708
-
Polysulfide intercalation in bilayer-structured graphitic C3N4: a first-principles studyLi, Sinan / Yang, Shaobin / Shen, Ding / Sun, Wen / Shan, Xueying / Dong, Wei / Chen, Yuehui / Zhang, Xu / Mao, Yongqiang / Tang, Shuwei et al. | 2017
- 32715
-
Computational investigations of electronic structure modifications of ferrocene-terminated self-assembled monolayers: effects of electron donating/withdrawing functional groups attached on the ferrocene moietyElectronic supplementary information (ESI) available: Molecular orbitals of ferrocene, C4(CO)Fc, C5Fc, and C5OctFc molecules, comparisons between ΔHOMOSAM and ΔHOMOmol, complete sets of geometry parameters and electronic properties of SAMs. See DOI: 10.1039/c7cp07279aYokota, Yasuyuki et al. | 2017
- 32715
-
Computational investigations of electronic structure modifications of ferrocene-terminated self-assembled monolayers: effects of electron donating/withdrawing functional groups attached on the ferrocene moietyYokota, Yasuyuki / Akiyama, Sumito / Kaneda, Yukio / Imanishi, Akihito / Inagaki, Kouji / Morikawa, Yoshitada / Fukui, Ken-ichi et al. | 2017
- 32723
-
Design of a catalyst through Fe doping of the boron cage B10H14 for CO2 hydrogenation and investigation of the catalytic character of iron hydride (Fe–H)Qian, Lei / Ma, Kai-Yang / Zhou, Zhong-Jun / Ma, Fang et al. | 2017
- 32723
-
Design of a catalyst through Fe doping of the boron cage B10H14 for CO2 hydrogenation and investigation of the catalytic character of iron hydride (Fe-H)Electronic supplementary information (ESI) available: Comparisons of Fe@B10H14 between the results of the B3LYP functional and M06 functional, and between the basis sets of 6-311+G(d,p) and LanL2DZ for the Fe atom; the geometrical structure of B10H14 in the B3LYP functional in comparison with those in MP2 and the experimental structure; different interaction modes between the Fe atom and the H1 and H2 atoms; the free energy profiles for an equivalent of Fe@B10H14 reducing double CO2 at the M06 and MP2 level, and atomic coordinates of key transition states. See DOI: 10.1039/c7cp05953aQian, Lei et al. | 2017
- 32733
-
Protonation of N2O and NO2 in a solid phaseStoyanov, Evgenii S. / Stoyanova, Irina V. et al. | 2017
- 32741
-
Correction: Formic acid catalyzed isomerization of protonated cytosine: a lower barrier reaction for tautomer production of potential biological importanceJin, Lingxia / Lv, Mengdan / Zhao, Mengting / Wang, Rui / Zhao, Caibin / Lu, Jiufu / Wang, Ling / Wang, Wenliang / Wei, Yawen et al. | 2017
- 32743
-
Back cover| 2017
-
Decreased domain size of p-DTS(FBTTh2)2/P(NDI2OD-T2) blend films due to their different solution aggregation behavior at different temperaturesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp07084eZhou, Ke et al. | 2017
-
Fluctuation enhancement of ion diffusivity in liquidsElectronic supplementary information (ESI) available: Details of the molecular dynamics and temperature dependence of the results. See DOI: 10.1039/c7cp07170aOrekhov, Maksim A et al. | 2017
-
Hydration peculiarities of graphene oxides with multiple oxidation degreesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06549cNeto, Antenor J. Paulista et al. | 2017
-
Characterizing protein-protein-interaction in high-concentration monoclonal antibody systems with the quartz crystal microbalanceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05711cHartl, Josef et al. | 2017
-
Termination of Ge surfaces with ultrathin GeS and GeS2 layers via solid-state sulfurizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05990fChen, Hui et al. | 2017
-
Theoretical aspects of femtosecond double-pump single-molecule spectroscopy. I. Weak-field regimeElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04809bPalacino-González, Elisa et al. | 2017
-
The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effectsElectronic supplementary information (ESI) available: Vertical energies, oscillator and rotatory strengths for the lowest six states of the three stable conformers. Comparison of the VG and VHint spectra at 0 K and room temperature. Path averaged spectra computed at various levels of theory. Spectra averaged over the three conformers with weights computed at various levels of theory and their comparison with experiment. See DOI: 10.1039/c7cp06369ePadula, Daniele et al. | 2017
-
Electrochemical aspects of photocatalysis: Au@FeS2 nanocomposite for removal of industrial pollutantElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06289cKaur, Gurpreet et al. | 2017
-
Protonation of N2O and NO2 in a solid phaseElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04474gStoyanov, Evgenii S et al. | 2017
-
Probing halogen-halogen interactions in solutionElectronic supplementary information (ESI) available: Synthesis and characterization of bisureas. Additional SANS, FTIR, DSC, CD and molecular simulation data. See DOI: 10.1039/c7cp06996kAyzac, V et al. | 2017
-
On the combustion mechanisms of ZrH2 in double-base propellantElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02593aYang, Yanjing et al. | 2017