PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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.
Table of contents
- 19010
-
Two-layer and composite films based on oxidized and fluorinated grapheneIvanov, A. I. / Nebogatikova, N. A. / Kotin, I. A. et al. | 2017
- 193
-
The formation mechanism of the initial C-C chain in ethanol synthesis on γ-AlOOH(100)Electronic supplementary information (ESI) available: Adsorption energy (kJ mol−1) and key geometrical parameters (Å) of possible species involved in ethanol synthesis from mixed methanol and syngas; the unit cell of the γ-AlOOH bulk; the most stable adsorption configurations of all possible species involved in the pathways of ethanol synthesis over the γ-AlOOH (100) surface, and the potential energy profile of CH3 hydrogenation and coupling with the structures of initial states (ISs), transition states (TSs), and final states (FSs). See DOI: 10.1039/c7cp03419aZhang, Lin et al. | 2017
- 19050
-
Influence of transition metal doping on the electronic and optical properties of ReS2 and ReSe2 monolayersObodo, Kingsley Onyebuchi / Ouma, Cecil Napthaly Moro / Obodo, Joshua Tobechukwu et al. | 2017
- 18803
-
Vibrational optical activity as probe for intermolecular interactionsMerten, Christian et al. | 2017
- 1888
-
Nuclear inelastic scattering and density functional theory studies of a one-dimensional spin crossover [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) molecular chainElectronic supplementary information (ESI) available: Additional data on NIS spectra simulation, Mössbauer data, movies illustrating the vibrational modes and graphical representations of molecular orbitals, pdb files of selected optimised structures. See DOI: 10.1039/c7cp03690fJenni, Kevin et al. | 2017
- 18890
-
Retrograde behavior revisited: implications for confined fluid phase equilibria in nanoporesTan, Sugata P. / Piri, Mohammad et al. | 2017
- 1892
-
Conformer specific nonadiabatic reaction dynamics in the photodissociation of partially deuterated thioanisoles (C6H5S-CH2D and C6H5S-CHD2)Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03036cKim, So-Yeon et al. | 2017
- 1912
-
Inhibition of GNNQQNY prion peptide aggregation by trehalose: a mechanistic viewElectronic supplementary information (ESI) available: Conditions used for MD simulations, distribution of the aggregate size at different peptide concentrations, size of the maximum populated cluster with time, simultaneous time variation of the number of clusters and the maximum populated cluster size, loadings and total variance captured by first two principal components, secondary structure, polar order parameters, number and residue level hydrogen bonds between stable dimers, most populated conformers, transition matrix, variation of the number and size of trehalose clusters with time, interaction energy between peptide-2 and peptide-trehalose, beta-sheet content of different residues, time evolution of normalized interpeptide mainchain and mainchain-water coulombic energy, qtet at different temperatures and time zones, and MSD of total water molecules. See DOI: 10.1039/c7cp02912hKatyal, Nidhi et al. | 2017
- 1913
-
A three-state model for the photo-Fries rearrangementElectronic supplementary information (ESI) available: Molecular orbitals, absorption spectra, reaction path, energies, and Cartesian coordinates. See DOI: 10.1039/c7cp03777eToldo, Josene M et al. | 2017
- 19150
-
A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kineticsShirazi, Mahdi / Bogaerts, Annemie / Neyts, Erik C. et al. | 2017
- 1919
-
Monocyclic aromatic compounds BnRgn(n−2)+ of boron and rare gasesElectronic supplementary information (ESI) available: Some selected vibrational frequencies calculated by the B3LYP, MP2 and CCSD methods, CMOs for B6Ne64+ (D6h), relative energies (kcal mol−1) of isomers contour line diagrams of electron density Laplacian for B3Rg3+, B4Rg42+, B5Rg53+, and B6Rg64+, respectively. See DOI: 10.1039/c7cp00316aLi, Zhuo Zhe et al. | 2017
- 1921
-
Direct examination of the relevance for folding, binding and electron transfer of a conserved protein folding intermediateElectronic supplementary information (ESI) available: Tables S1-S4 and Fig. S1-S6. See DOI: 10.1039/c7cp02606dLamazares, Emilio et al. | 2017
- 1925
-
Two side chains, three supramolecules: exploration of fluorenone derivatives towards crystal engineeringElectronic supplementary information (ESI) available: Detailed description of experimental section and additional STM images. See DOI: 10.1039/c7cp03894aHu, Yi et al. | 2017
- 1932
-
Stability and growth mechanism of self-assembling putative antifreeze cyclic peptidesElectronic supplementary information (ESI) available: Molecular dynamics simulation details. See DOI: 10.1039/c7cp02465gBrotzakis, Z. Faidon et al. | 2017
- 1936
-
Structural assignment of small cationic silver clusters by far-infrared spectroscopy and DFT calculationsElectronic supplementary information (ESI) available: Assessment of the accuracy of computational levels on Ag2 and Ag3; Ar adsorption sites and energies assessed using different computational levels and the effect of Ar adsorption on the vibrational spectra of Ag3+ and Ag4+; comparison of the infrared spectra of different structural isomers of Agn+ (n = 10-15) with the experiment. See DOI: 10.1039/c7cp03335dvan der Tol, Johan et al. | 2017
- 1938
-
ORR viability of alumina-supported platinum nanocluster: exploring oxidation behaviour by DFTElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04029fNigam, Sandeep et al. | 2017
- 1942
-
The covalently bound diazo group as an infrared probe for hydrogen bonding environmentsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01867cYou, Min et al. | 2017
- 1943
-
Two-dimensional NiO nanosheets with enhanced room temperature NO2 sensing performance via Al dopingElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03259eWang, Shuai et al. | 2017
- 1947
-
Surface chemistry and stability of metastable corundum-type In2O3Electronic supplementary information (ESI) available: Additional EIS and FT-IR experiments; collected FT-IR spectra, activation energies and EIS tables. See DOI: 10.1039/c7cp03632aKöck, Eva-Maria et al. | 2017
- 19507
-
Inside back cover| 2017
- 19508
-
Back cover| 2017
- 19058
-
Li-ion diffusion in Li intercalated graphite C6Li and C12Li probed by μ+SRUmegaki, Izumi / Kawauchi, Shigehiro / Sawada, Hiroshi et al. | 2017
- 19067
-
The borazine dimer: the case of a dihydrogen bond competing with a classical hydrogen bondVerma, Kanupriya / Viswanathan, K. S. et al. | 2017
- 19075
-
The mechanism of nanoparticle-mediated enhanced energy transfer during high-intensity focused ultrasound sonicationBera, Chandan / Devarakonda, Surendra B. / Kumar, Vishal et al. | 2017
- 19083
-
Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamicsJabraoui, H. / Malki, M. / Hasnaoui, A. et al. | 2017
- 18781
-
Front cover| 2017
- 18782
-
Inside front cover| 2017
- 18783
-
Contents list| 2017
- 18813
-
Vibronic coupling in organic semiconductors for photovoltaicsDe Sio, Antonietta / Lienau, Christoph et al. | 2017
- 18831
-
Increasing p-type dye sensitised solar cell photovoltages using polyoxometalatesEl Moll, Hani / Black, Fiona A. / Wood, Christopher J. et al. | 2017
- 18831
-
Increasing p-type dye sensitised solar cell photovoltages using polyoxometalatesElectronic supplementary information (ESI) available: Synthetic, crystallographic and other experimental details, CIF file. CCDC 1537328. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp01558eEl Moll, Hani et al. | 2017
- 18836
-
Further insights into the kinetics of thermal decomposition during continuous coolingLiavitskaya, Tatsiana / Guigo, Nathanaël / Sbirrazzuoli, Nicola et al. | 2017
- 18845
-
Photoconductivity and magnetoconductance effects on vacuum vapor deposition films of weak charge-transfer complexesElectronic supplementary information (ESI) available. CCDC 1546840 and 1546841. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp02781hKato, Ken et al. | 2017
- 18845
-
Photoconductivity and magnetoconductance effects on vacuum vapor deposition films of weak charge-transfer complexesKato, Ken / Hagi, Shogo / Hinoshita, Masumi et al. | 2017
- 18854
-
Controlling the kinetic and thermodynamic stability of cationic clusters by the addition of molecules or counterionsStrate, Anne / Niemann, Thoma / Ludwig, Ralf et al. | 2017
- 18863
-
Reaction-diffusion with stochastic decay ratesLapeyre, G. John et al. | 2017
- 18880
-
Nuclear inelastic scattering and density functional theory studies of a one-dimensional spin crossover [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) molecular chainJenni, Kevin / Scherthan, Lena / Faus, Isabelle et al. | 2017
- 18902
-
Conformer specific nonadiabatic reaction dynamics in the photodissociation of partially deuterated thioanisoles (C6H5S-CH2D and C6H5S-CHD2)Kim, So-Yeon / Lee, Jeongmook / Kim, Sang Kyu et al. | 2017
- 18913
-
The Langmuir-Hinshelwood approach for kinetic evaluation of cucurbit[7]uril-capped gold nanoparticles in the reduction of the antimicrobial nitrofurantoinElectronic supplementary information (ESI) available: AuNPs characterization by HR-TEM, 1H-NMR spectra of 4-NP and NF with CB7, an example of the spectra over time obtained when 4-NP or NF were in contact with NaBH4 and the catalyst and evidence of pseudo-first order kinetics when spectrophotometric data were mathematically treated. See DOI: 10.1039/c7cp03534aBlanco, E et al. | 2017
- 18913
-
The Langmuir–Hinshelwood approach for kinetic evaluation of cucurbit[7]uril-capped gold nanoparticles in the reduction of the antimicrobial nitrofurantoinBlanco, E. / Atienzar, P. / Hernández, P. et al. | 2017
- 18924
-
The properties of residual water molecules in ionic liquids: a comparison between direct and inverse Kirkwood–Buff approachesKobayashi, Takeshi / Reid, Joshua E. S. J. / Shimizu, Seishi et al. | 2017
- 18924
-
The properties of residual water molecules in ionic liquids: a comparison between direct and inverse Kirkwood-Buff approachesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03717aKobayashi, Takeshi et al. | 2017
- 18938
-
Thermodynamic integration network study of electron transfer: from proteins to aggregatesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03030dNa, Sehee et al. | 2017
- 18938
-
Thermodynamic integration network study of electron transfer: from proteins to aggregatesNa, Sehee / Bauß, Anna / Langenmaier, Michael et al. | 2017
- 18948
-
Solvation of a chiral carboxylic acid: effects of hydrogen bonding on the IR and VCD spectra of α-methoxyphenylacetic acidElectronic supplementary information (ESI) available: Additional IR and VCD spectra, conformational analysis, and Cartesian coordinates. See DOI: 10.1039/c7cp02049jBünnemann, Karoline et al. | 2017
- 18948
-
Solvation of a chiral carboxylic acid: effects of hydrogen bonding on the IR and VCD spectra of α-methoxyphenylacetic acidBünnemann, Karoline / Merten, Christian et al. | 2017
- 18957
-
Multifunctional role of dysprosium in HfO2: stabilization of the high temperature cubic phase, and magnetic and photoluminescence propertiesKumar, Sandeep / Rai, S. B. / Rath, Chandana et al. | 2017
- 18957
-
Multifunctional role of dysprosium in HfO2: stabilization of the high temperature cubic phase, and magnetic and photoluminescence propertiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02800hKumar, Sandeep et al. | 2017
- 18968
-
Phase and interface determination in computer simulations of liquid mixtures with high partial miscibilitySega, Marcello / Hantal, György et al. | 2017
- 18968
-
Phase and interface determination in computer simulations of liquid mixtures with high partial miscibilityElectronic supplementary information (ESI) available: Phase determination using different algorithms and low vapour pressure. See DOI: 10.1039/c7cp02918gSega, Marcello et al. | 2017
- 18975
-
Methanol oxidation on stoichiometric and oxygen-rich RuO2(110)Rai, Rahul / Weaver, Jason F. et al. | 2017
- 18988
-
Ultralow power switching in a silicon-rich SiNy/SiNx double-layer resistive memory deviceKim, Sungjun / Chang, Yao-Feng / Kim, Min-Hwi et al. | 2017
- 18996
-
Investigation of the effects of phase transformations in micro and nano aluminum powders on kinetics of oxidation using thermogravimetric analysisSaceleanu, Florin / Atashin, Sanam / Wen, John Z. et al. | 2017
- 19021
-
Direct examination of the relevance for folding, binding and electron transfer of a conserved protein folding intermediateLamazares, Emilio / Vega, Sonia / Ferreira, Patricia et al. | 2017
- 19032
-
Stability and growth mechanism of self-assembling putative antifreeze cyclic peptidesBrotzakis, Z. Faidon / Gehre, Mascha / Voets, Ilja K. et al. | 2017
- 19043
-
Two-dimensional NiO nanosheets with enhanced room temperature NO2 sensing performance via Al dopingWang, Shuai / Huang, Da / Xu, Shusheng et al. | 2017
- 19058
-
Li-ion diffusion in Li intercalated graphite C6Li and C12Li probed by mu+SRUmegaki, Izumi et al. | 2017
- 19094
-
Adsorption and growth of palladium clusters on graphdiyneSeif, A. / López, M. J. / Granja-DelRío, A. et al. | 2017
- 19103
-
A three-state model for the photo-Fries rearrangementToldo, Josene M. / Barbatti, Mario / Gonçalves, Paulo F. B. et al. | 2017
- 19109
-
Monocyclic aromatic compounds BnRgn(n−2)+ of boron and rare gasesLi, Zhuo Zhe / Li, An Yong et al. | 2017
- 19120
-
Inhibition of GNNQQNY prion peptide aggregation by trehalose: a mechanistic viewKatyal, Nidhi / Deep, Shashank et al. | 2017
- 19139
-
Synthesis of a Cu-infiltrated Zr-doped SBA-15 catalyst for CO2 hydrogenation into methanol and dimethyl etherAtakan, A. / Mäkie, P. / Söderlind, F. et al. | 2017
- 19139
-
Synthesis of a Cu-infiltrated Zr-doped SBA-15 catalyst for CO2 hydrogenation into methanol and dimethyl etherElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03037aAtakan, A et al. | 2017
- 19159
-
Enhancement of the upconversion photoluminescence of hexagonal phase NaYF4:Yb3+,Er3+ nanoparticles by mesoporous gold filmsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01959aQin, Heng et al. | 2017
- 19159
-
Enhancement of the upconversion photoluminescence of hexagonal phase NaYF4:Yb3+,Er3+ nanoparticles by mesoporous gold filmsQin, Heng / Shamso, Ahmed E. / Centeno, Anthony et al. | 2017
- 19168
-
Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methodsElectronic supplementary information (ESI) available: Including active space orbitals in SA-CASSCF calculations; molecular orbitals, main electronic configurations and Cartersian coordinates of all critical geometries. See DOI: 10.1039/c7cp01732dHu, Deping et al. | 2017
- 19168
-
Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methodsHu, Deping / Liu, Yan Fang / Sobolewski, Andrzej L. et al. | 2017
- 19178
-
Counterintuitive trends of the wetting behavior of ionic liquid-based electrolytes on modified lithium electrodesSchmitz, Paulo / Kolek, Martin / Diddens, Diddo et al. | 2017
- 19188
-
Prediction of metallic nanotube reactivity for H2O activationFajín, José L. C. / Cordeiro, M. Natália D. S. / Gomes, José R. B. et al. | 2017
- 19196
-
Dissolution DNP using trityl radicals at 7 T fieldJähnig, Fabian / Kwiatkowski, Grzegorz / Däpp, Alexander et al. | 2017
- 19205
-
Two side chains, three supramolecules: exploration of fluorenone derivatives towards crystal engineeringHu, Yi / Miao, Kai / Xu, Li et al. | 2017
- 19217
-
Anomalous low strain induced by surface charge in nanoporous gold with low relative densityLiu, Feng / Ye, Xing-Long / Jin, Hai-Jun et al. | 2017
- 19225
-
How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogenPinheiro, Max / Ferrão, Luiz F. A. / Bettanin, Fernanda et al. | 2017
- 19225
-
How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogenElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03198jPinheiro, Max et al. | 2017
- 19234
-
Perturbation of cationic equilibrium by cucurbit-7-urilElectronic supplementary information (ESI) available: Fluorescence dot plots and optimized geometries. See DOI: 10.1039/c7cp03583gBehera, Santosh Kumar et al. | 2017
- 19234
-
Perturbation of cationic equilibrium by cucurbit-7-urilBehera, Santosh Kumar / Krishnamoorthy, G. et al. | 2017
- 19243
-
Oxygen storage properties of hexagonal HoMnO3+δElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03556jwierczek, Konrad et al. | 2017
- 19243
-
Oxygen storage properties of hexagonal HoMnO3+δŚwierczek, Konrad / Klimkowicz, Alicja / Nishihara, Kengo et al. | 2017
- 19252
-
Modeling the kinetics of cobalt Fischer–Tropsch catalyst deactivation trends through an innovative modified Weibull distributionKhorashadizadeh, Mahdi / Atashi, Hossein et al. | 2017
- 19262
-
On the role of resonantly stabilized radicals in polycyclic aromatic hydrocarbon (PAH) formation: pyrene and fluoranthene formation from benzyl–indenyl additionSinha, Sourab / Rahman, Ramees K. / Raj, Abhijeet et al. | 2017
- 19262
-
On the role of resonantly stabilized radicals in polycyclic aromatic hydrocarbon (PAH) formation: pyrene and fluoranthene formation from benzyl-indenyl additionElectronic supplementary information (ESI) available: The rate constants of the elementary reactions. See DOI: 10.1039/c7cp02539dSinha, Sourab et al. | 2017
- 19279
-
Band alignment investigations of heterostructure NiO/TiO2 nanomaterials used as efficient heterojunction earth-abundant metal oxide photocatalysts for hydrogen productionUddin, Md. T. / Nicolas, Y. / Olivier, C. et al. | 2017
- 19279
-
Band alignment investigations of heterostructure NiO/TiO2 nanomaterials used as efficient heterojunction earth-abundant metal oxide photocatalysts for hydrogen productionElectronic supplementary information (ESI) available: FTIR spectra, complementary XRD, Raman, XPS, TEM-EDX and photocatalytic data. See DOI: 10.1039/c7cp01300kUddin, Md. T et al. | 2017
- 19289
-
Accelerated molecular dynamics simulation analysis of MSI-594 in a lipid bilayerMukherjee, Shruti / Kar, Rajiv K. / Nanga, Ravi Prakash Reddy et al. | 2017
- 19289
-
Accelerated molecular dynamics simulation analysis of MSI-594 in a lipid bilayerThis paper is dedicated to Professor Dr Thomas Peters, University of Lübeck, Germany, for his 60th birthday.Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01941fMukherjee, Shruti et al. | 2017
- 19300
-
The formation mechanism of the initial C–C chain in ethanol synthesis on γ-AlOOH(100)Zhang, Lin / Bai, Bing / Bai, Hui et al. | 2017
- 19308
-
ORR viability of alumina-supported platinum nanocluster: exploring oxidation behaviour by DFTNigam, Sandeep / Majumder, Chiranjib et al. | 2017
- 19316
-
Quantifying reaction kinetics of the non-enzymatic decarboxylation of pyruvate and production of peroxymonocarbonate with hyperpolarized 13C-NMRElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02041dDrachman, Nicholas et al. | 2017
- 19316
-
Quantifying reaction kinetics of the non-enzymatic decarboxylation of pyruvate and production of peroxymonocarbonate with hyperpolarized 13C-NMRDrachman, Nichola / Kadlecek, Stephen / Duncan, Ian et al. | 2017
- 19326
-
Evaporation–condensation effects on the thermoelectric performance of PbTe-based couplesSadia, Yatir / Ben-Ayoun, Dana / Gelbstein, Yaniv et al. | 2017
- 19334
-
Energetics and the molecular structure of an ion-paired supramolecular system in waterCruz-Vásquez, Octavio / Bernal-Sánchez, Lan Jade / Cervantes, Ruy et al. | 2017
- 19341
-
Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surfaceEspinosa-Garcia, Joaquin / Rangel, Cipriano / Suleimanov, Yury V. et al. | 2017
- 19352
-
On the metastability of doubly charged homonuclear diatomicsFantuzzi, Felipe / Cardozo, Thiago M. / Nascimento, Marco A. C. et al. | 2017
- 19360
-
Structural assignment of small cationic silver clusters by far-infrared spectroscopy and DFT calculationsvan der Tol, Johan / Jia, Dewei / Li, Yejun et al. | 2017
- 19369
-
Polytypism in the ground state structure of the Lennard-JonesiumPártay, Lívia B. / Ortner, Christoph / Bartók, Albert P. et al. | 2017
- 19377
-
Strain induced insulator-to-conductor transition in conducting polymer composites from the auxetic behaviour of hierarchical microstructuresPolpaya, Indu Chanchal / Rao, C. Lakshmana / Varughese, Susy et al. | 2017
- 19377
-
Strain induced insulator-to-conductor transition in conducting polymer composites from the auxetic behaviour of hierarchical microstructuresElectronic supplementary information (ESI) available: Strain induced insulator-to-conductor transition in conducting polymer composites originating from the auxetic behaviour of hierarchical structures. See DOI: 10.1039/c7cp02742gPolpaya, Indu Chanchal et al. | 2017
- 19386
-
Supersaturation dependence of glycine polymorphism using laser-induced nucleation, sonocrystallization and nucleation by mechanical shockElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03146gLiu, Yao et al. | 2017
- 19386
-
Supersaturation dependence of glycine polymorphism using laser-induced nucleation, sonocrystallization and nucleation by mechanical shockLiu, Yao / van den Berg, Mees H. / Alexander, Andrew J. et al. | 2017
- 19393
-
First principles studies on the selectivity of dimethoxymethane and methyl formate in methanol oxidation over V2O5/TiO2-based catalystsLi, Na / Wang, Shibin / Sun, Yuhan et al. | 2017
- 19407
-
Surface chemistry and stability of metastable corundum-type In2O3Köck, Eva-Maria / Kogler, Michaela / Zhuo, Chen et al. | 2017
- 19420
-
The covalently bound diazo group as an infrared probe for hydrogen bonding environmentsYou, Min / Liu, Liyuan / Zhang, Wenkai et al. | 2017
- 19427
-
Probing the balance between ductility and strength: transition metal silicidesPan, Y. / Guan, W. M. et al. | 2017
- 19434
-
Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through the analyses of layer spacing, entropy and crystal structureElectronic supplementary information (ESI) available: Results of single crystal structure analyses and standard thermodynamic quantities of 5CBAA and 5ABCA, n-dependences of layer spacing of nABCA, nCBAA, and nBBAA, and X-ray diffraction patterns of 8CBAA. CCDC 1540655-1540657. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp03863aYamamura, Yasuhisa et al. | 2017
- 19434
-
Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through the analyses of layer spacing, entropy and crystal structureYamamura, Yasuhisa / Murakoshi, Takahito / Iwagaki, Sakiko et al. | 2017
- 19442
-
Characterization of the thermal/thermal oxidative stability of fluorinated graphene with various structuresElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03684aLai, Wenchuan et al. | 2017
- 19442
-
Characterization of the thermal/thermal oxidative stability of fluorinated graphene with various structuresLai, Wenchuan / Xu, Dazhou / Wang, Xu et al. | 2017
- 19452
-
DNA melting in the presence of molecular crowdersSingh, Amar / Singh, Navin et al. | 2017
- 19461
-
Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selectionElectronic supplementary information (ESI) available: Details on ab initio calculations, thermoelectric transport models and classical molecular dynamics simulations. See DOI: 10.1039/c7cp03310aHe, Yuping et al. | 2017
- 19461
-
Two-dimensional metal–organic frameworks with high thermoelectric efficiency through metal ion selectionHe, Yuping / Spataru, Catalin D. / Léonard, Francoi et al. | 2017
- 19468
-
Molecular insight into the Mullins effect: irreversible disentanglement of polymer chains revealed by molecular dynamics simulationsMa, Chi / Ji, Tuo / Robertson, Christopher G. et al. | 2017
- 19468
-
Molecular insight into the Mullins effect: irreversible disentanglement of polymer chains revealed by molecular dynamics simulationsElectronic supplementary information (ESI) available: Video 1 "deformation of a representative chain". Video 2 "deformation of the whole system". The deformation processes and Mises strain distributions of a representative chain and the whole system are presented in the two videos in which the overall strains are 150%. See DOI: 10.1039/c7cp01142cMa, Chi et al. | 2017
- 19478
-
CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT studyKwawu, Caroline R. / Tia, Richard / Adei, Evan et al. | 2017
- 19478
-
CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03466kKwawu, Caroline R et al. | 2017
- 19487
-
Unveiling the irreversible performance degradation of organo-inorganic halide perovskite films and solar cells during heating and cooling processesMamun, Abdullah Al / Ava, Tanzila Tasnim / Byun, Hye Ryung et al. | 2017
- 19496
-
The effects of ice on methane hydrate nucleation: a microcanonical molecular dynamics studyZhang, Zhengcai / Guo, Guang-Jun et al. | 2017
-
The effects of ice on methane hydrate nucleation: a microcanonical molecular dynamics studyElectronic supplementary information (ESI) available: Fig. S1-S16. See DOI: 10.1039/c7cp03649cZhang, Zhengcai et al. | 2017
-
Dissolution DNP using trityl radicals at 7 T fieldElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03633gJähnig, Fabian et al. | 2017
-
First principles studies on the selectivity of dimethoxymethane and methyl formate in methanol oxidation over V2O5/TiO2-based catalystsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02326jLi, Na et al. | 2017
-
Energetics and the molecular structure of an ion-paired supramolecular system in waterElectronic supplementary information (ESI) available: The MS and NMR spectra of the compounds involved in this study as well as NMR titration. Detailed experimental data for the calorimetric experiments of association and dissolution are also included. See DOI: 10.1039/c7cp02955aCruz-Vásquez, Octavio et al. | 2017