Privileged hydration sites in aromatic side chains: effect on conformational equilibrium (English)
- New search for: Hernández, Belén
- New search for: Pflüger, Fernando
- New search for: Dauchez, Manuel
- New search for: Ghomi, Mahmoud
- New search for: Hernández, Belén
- New search for: Pflüger, Fernando
- New search for: Dauchez, Manuel
- New search for: Ghomi, Mahmoud
In:
Physical Chemistry Chemical Physics
;
19
, 42
;
28684-28695
;
2017
- Article (Journal) / Electronic Resource
-
Title:Privileged hydration sites in aromatic side chains: effect on conformational equilibrium
-
Contributors:Hernández, Belén ( author ) / Pflüger, Fernando ( author ) / Dauchez, Manuel ( author ) / Ghomi, Mahmoud ( author )
-
Published in:Physical Chemistry Chemical Physics ; 19, 42 ; 28684-28695
-
Publisher:
- New search for: The Royal Society of Chemistry
-
Publication date:2017-11-01
-
Size:12 pages
-
ISSN:
-
Coden:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Source:
Table of contents – Volume 19, Issue 42
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.
- 295
-
Correction: Core-excited and shape resonances of uracilElectronic supplementary information (ESI) available: Details of the calculations; additional computational results. See DOI: 10.1039/c7cp90241gFennimore, Mark A et al. | 2017
- 29007
-
Back cover| 2017
- 28480
-
Inside front cover| 2017
- 2852
-
Concomitant polymorphism and the martensitic-like transformation of an organic crystalElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04666aRuggiero, Michael T et al. | 2017
- 2854
-
On the nanosecond proton dynamics in phosphoric acid-benzimidazole and phosphoric acid-water mixturesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04116kMelchior, Jan-Patrick et al. | 2017
- 2857
-
LK peptide side chain dynamics at interfaces are independent of secondary structureElectronic supplementary information (ESI) available: Experimental details, simulation details, and additional modelling. See DOI: 10.1039/c7cp05897gDonovan, Michael A et al. | 2017
- 28610
-
The low-temperature dynamic crossover in the dielectric relaxation of ice IhPopov, Ivan / Lunev, Ivan / Khamzin, Airat / Greenbaum (Gutina), Anna / Gusev, Yuri / Feldman, Yuri et al. | 2017
- 2863
-
The reaction of Criegee intermediates with acids and enolsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05132hVereecken, L et al. | 2017
- 2864
-
Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescalesElectronic supplementary information (ESI) available: Proton jump rate functions determined from AIMD, illustration of the linear distance rescaling. See DOI: 10.1039/c7cp05632jKabbe, Gabriel et al. | 2017
- 2871
-
N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional propertiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05816kShao, Yangfan et al. | 2017
- 28820
-
Non-linear sweep voltammetry of adsorbed species: theory and a method to determine formal potentialsKätelhön, Enno / Compton, Richard G. et al. | 2017
- 28808
-
Cancer classification with a network of chemical oscillatorsGizynski, Konrad / Gorecki, Jerzy et al. | 2017
- 2895
-
Anionic ribose related species explored through PES experiments, DFT calculations, and through comparison with anionic fructose speciesElectronic supplementary information (ESI) available: More low lying isomers of ribose−, (ribose-H)−, and (ribose-H2O)− as well as their corresponding neutrals. See DOI: 10.1039/c7cp05830fZeng, Zhen et al. | 2017
- 2897
-
Formation of pyrimidine-pyrimidine type DNA intrastrand cross-links: a theoretical verificationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06452gWang, Shoushan et al. | 2017
- 2897
-
The electron density of delocalized bonds (EDDB) applied for quantifying aromaticityElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06114eSzczepanik, Dariusz W et al. | 2017
- 28479
-
Front cover| 2017
- 28481
-
Contents list| 2017
- 28496
-
The fountain effect of ice-like water across nanotubes at room temperatureZhao, Kuiwen / Wu, Huiying et al. | 2017
- 28502
-
Concomitant polymorphism and the martensitic-like transformation of an organic crystalRuggiero, Michael T. / Axel Zeitler, J. / Korter, Timothy M. et al. | 2017
- 28507
-
LK peptide side chain dynamics at interfaces are independent of secondary structureDonovan, Michael A. / Lutz, Helmut / Yimer, Yeneneh Y. / Pfaendtner, Jim / Bonn, Mischa / Weidner, Tobia et al. | 2017
- 28512
-
Interplay between the folding mechanism and binding modes in folding coupled to binding processesSharma, Rajendra / De Sancho, David / Muñoz, Victor et al. | 2017
- 28512
-
Interplay between the folding mechanism and binding modes in folding coupled to binding processesElectronic supplementary information (ESI) available: Details on simulation methods and additional examples of transition paths. See DOI: 10.1039/c7cp04748gSharma, Rajendra et al. | 2017
- 28517
-
Electron–phonon scattering effect on the lattice thermal conductivity of silicon nanostructuresFu, Bo / Tang, Guihua / Li, Yifei et al. | 2017
- 28527
-
Roles of conformational disorder and downhill folding in modulating protein-DNA recognitionElectronic supplementary information (ESI) available: Models and methods, and tables and additional figures. See DOI: 10.1039/c7cp04380eChu, Xiakun et al. | 2017
- 28527
-
Roles of conformational disorder and downhill folding in modulating protein–DNA recognitionChu, Xiakun / Muñoz, Victor et al. | 2017
- 28540
-
On the nanosecond proton dynamics in phosphoric acid–benzimidazole and phosphoric acid–water mixturesMelchior, Jan-Patrick / Frick, Bernhard et al. | 2017
- 28555
-
Experimental and theoretical study of the collisional quenching of S(1D) by ArLara, Manuel / Berteloite, C. / Paniagua, M. / Dayou, F. / Le Picard, S. D. / Launay, J.-M. et al. | 2017
- 28555
-
Experimental and theoretical study of the collisional quenching of S(1D) by ArElectronic supplementary information (ESI) available: Details on the different electronic basis considered in the dynamics: "The change from the symmetry to the atomic basis". See DOI: 10.1039/c7cp05279kLara, Manuel et al. | 2017
- 28572
-
A multidonor–photosensitizer–multiacceptor triad for long-lived directional charge separationSchlotthauer, Tina / Schroot, Robert / Glover, Starla / Hammarström, Leif / Jäger, Michael / Schubert, Ulrich S. et al. | 2017
- 28572
-
A multidonor-photosensitizer-multiacceptor triad for long-lived directional charge separationElectronic supplementary information (ESI) available: Synthetic procedures as well as additional characterization data (NMR, MS, SEC, UV/vis data). See DOI: 10.1039/c7cp05593eSchlotthauer, Tina et al. | 2017
- 28579
-
Effect of fluorine substitution and position on phenylene spacer in carbazole based organic sensitizers for dye sensitized solar cellsElectronic supplementary information (ESI) available: Optimized structure showing dihedral angle and detailed characterization of sensitizers. See DOI: 10.1039/c7cp05226jAdil Afroz, Mohammad et al. | 2017
- 28579
-
Effect of fluorine substitution and position on phenylene spacer in carbazole based organic sensitizers for dye sensitized solar cellsAdil Afroz, Mohammad / Sonigara, Keval K. / Bhim Raju, Telugu / Soni, Saurabh S. / Krishnan Iyer, Parameswar et al. | 2017
- 28588
-
Investigation of the surface plasmon polariton and electrochemical properties of covalent and non-covalent functionalized reduced graphene oxideSaha, Sanjit / Samanta, Pranab / Chandra Murmu, Naresh / Kuila, Tapa et al. | 2017
- 28596
-
Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycolMahmoodinia, Mehdi / Trinh, Thuat T. / Åstrand, Per-Olof / Tran, Khanh-Quang et al. | 2017
- 28604
-
Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescalesKabbe, Gabriel / Dreßler, Christian / Sebastiani, Daniel et al. | 2017
- 28621
-
Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packingde Lara-Castells, María Pilar / Hauser, Andreas W. / Mitrushchenkov, Alexander O. / Fernández-Perea, Ricardo et al. | 2017
- 28621
-
Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packingElectronic supplementary information (ESI) available: Details of the SAPT(DFT) calculations, the pairwise potential model, the grid basis used in adsorbate wave-function calculations, an effective model of the inter-adsorbate interaction along the tube axis, and expressions of the analytical spring model potentials used within the vibrational model. See DOI: 10.1039/c7cp05869ade Lara-Castells, María Pilar et al. | 2017
- 28630
-
The reaction of Criegee intermediates with acids and enolsVereecken, L. et al. | 2017
- 28641
-
A study of the competitive multiple hydrogen bonding effect and its associated excited-state proton transfer tautomerismChen, Yi-Ting / Wu, Pei-Jhen / Peng, Chia-Yu / Shen, Jiun-Yi / Tsai, Cheng-Cheng / Hu, Wei-Ping / Chou, Pi-Tai et al. | 2017
- 28641
-
A study of the competitive multiple hydrogen bonding effect and its associated excited-state proton transfer tautomerismElectronic supplementary information (ESI) available: Additional crystallographic (including CIF) and spectroscopic data are provided. CCDC 1563984. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp05002jChen, Yi-Ting et al. | 2017
- 28647
-
Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate saltsElectronic supplementary information (ESI) available: Low-temperature single-crystal X-ray diffraction structures of MSG and MPG. See DOI: 10.1039/c7cp05544gRuggiero, Michael T et al. | 2017
- 28647
-
Quantification of cation–anion interactions in crystalline monopotassium and monosodium glutamate saltsRuggiero, Michael T. / Sibik, Juraj / Erba, Alessandro / Zeitler, J. Axel / Korter, Timothy M. et al. | 2017
- 28653
-
Insight into the multiple quasi-molecular states in ethylenediamine reduced graphene nanodotsElectronic supplementary information (ESI) available: XRD pattern, XPS full scan survey, PLE contour maps of rGNDs in diluted solutions, the wave functions of frontier orbitals and energy level diagrams, QY measurement methods, QYs versus synthesis conditions, luminescence photograph of GNDs and PL spectra of rGNDs/PVA film. See DOI: 10.1039/c7cp05927bZhang, Wenkai et al. | 2017
- 28653
-
Insight into the multiple quasi-molecular states in ethylenediamine reduced graphene nanodotsZhang, Wenkai / Wang, Yunjing / Liu, Xiaohui / Meng, Xianrui / Xu, Hao / Xu, Yuanqing / Liu, Baoying / Fang, Xiaomin / Li, Hai-Bei / Ding, Tao et al. | 2017
- 28666
-
Protein dynamics promote hydride tunnelling in substrate oxidation by aryl-alcohol oxidaseCarro, Juan / Martínez-Júlvez, Marta / Medina, Milagro / Martínez, Angel T. / Ferreira, Patricia et al. | 2017
- 28666
-
Protein dynamics promote hydride tunnelling in substrate oxidation by aryl-alcohol oxidaseElectronic supplementary information (ESI) available: Fig. S1 shows the reduction spectra of native AAO and different variants with deuterated alcohol substrate, Fig. S2 shows the kobs values for the reduction of native AAO and different variants with protiated alcohol substrate, Table S1 provides crystallographic data, Tables S2 and S3 show the effect of temperature on AAO oxidation of protiated and deuterated alcohols (steady-state and transient state constants, respectively), Table S4 shows secondary KIE for AAO reduction with protiated and deuterated alcohols, Tables S5-S7 show the effect of temperature on the transient-state constants for oxidation of protiated and deuterated alcohols by the Y92F, Y92L and Y92W variants, respectively. See DOI: 10.1039/c7cp05904cCarro, Juan et al. | 2017
- 28676
-
Strain induced atomic structure at the Ir-doped LaAlO3/SrTiO3 interfaceElectronic supplementary information (ESI) available: Details about the strain measurements, cation intermixing at the interface, spectral calculations and supercell structures. See DOI: 10.1039/c7cp05918cLee, M et al. | 2017
- 28676
-
Strain induced atomic structure at the Ir-doped LaAlO3/SrTiO3 interfaceLee, M. / Arras, R. / Warot-Fonrose, B. / Hungria, T. / Lippmaa, M. / Daimon, H. / Casanove, M. J. et al. | 2017
- 28684
-
Privileged hydration sites in aromatic side chains: effect on conformational equilibriumHernández, Belén / Pflüger, Fernando / Dauchez, Manuel / Ghomi, Mahmoud et al. | 2017
- 28684
-
Privileged hydration sites in aromatic side chains: effect on conformational equilibriumElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04685eHernández, Belén et al. | 2017
- 28696
-
Polyaniline decorated Bi2MoO6 nanosheets with effective interfacial charge transfer as photocatalysts and optical limitersZhao, Wei / Li, Cheng / Wang, Aijian / Lv, Cuncai / Zhu, Weihua / Dou, Shengping / Wang, Qian / Zhong, Qin et al. | 2017
- 28710
-
N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional propertiesShao, Yangfan / Zhang, Fang / Shi, Xingqiang / Pan, Hui et al. | 2017
- 28718
-
Stacking interactions involving non-Watson–Crick basepairs: dispersion corrected density functional theory studiesMaiti, Satyabrata / Bhattacharyya, Dhananjay et al. | 2017
- 28731
-
Surface phase diagram prediction from a minimal number of DFT calculations: redox-active adsorbates on zinc oxideHellström, Matti et al. | 2017
- 28749
-
Phases and thermoelectric properties of SnTe with (Ge, Mn) co-dopingLi, J. Q. / Huang, S. / Chen, Z. P. / Li, Y. / Song, S. H. / Liu, F. S. / Ao, W. Q. et al. | 2017
- 28756
-
High temperature ferroelectric behaviour in α-MnO2 nanorods realised through enriched oxygen vacancy induced non-stoichiometryJohn, Reenu Elizabeth / Chandran, Anoop / George, Justin / Jose, Ajai / Jose, Gijo / Jose, Joshy / Unnikrishnan, N. V. / Thomas, Marykutty / George, K. C. et al. | 2017
- 28756
-
High temperature ferroelectric behaviour in α-MnO2 nanorods realised through enriched oxygen vacancy induced non-stoichiometryElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05724eJohn, Reenu Elizabeth et al. | 2017
- 28772
-
Solid electrolyte interphase formation by propylene carbonate reduction for lithium anodeQian, Qinlai / Yang, Yifu / Shao, Huixia et al. | 2017
- 28781
-
Thermal evolution of MnxOy nanofibres as catalysts for the oxygen reduction reactionDelmondo, L. / Muñoz-Tabares, J. A. / Sacco, A. / Garino, N. / Massaglia, G. / Castellino, M. / Salvador, G. P. / Pirri, C. F. / Quaglio, M. / Chiodoni, A. et al. | 2017
- 28788
-
Activation of CO2 by supported Cu clustersIyemperumal, Satish Kumar / Deskins, N. Aaron et al. | 2017
- 28824
-
TD-DFT calculations of one- and two-photon absorption in Coumarin C153 and Prodan: attuning theory to experimentElectronic supplementary information (ESI) available: Additional tables, figures, computational and experimental details. See DOI: 10.1039/c7cp04735eUudsemaa, Merle et al. | 2017
- 28824
-
TD-DFT calculations of one- and two-photon absorption in Coumarin C153 and Prodan: attuning theory to experimentUudsemaa, Merle / Trummal, Aleksander / de Reguardati, Sophie / Callis, Patrik R. / Rebane, Aleksander et al. | 2017
- 28834
-
The role of association of ions in ionic liquid/molecular solvent mixtures on metal extractionAndanson, J.-M. / Papaiconomou, N. / Cable, P.-A. / Traïkia, M. / Billard, I. / Husson, P. et al. | 2017
- 28841
-
Voltammetric and spectroscopic study of ferrocene and hexacyanoferrate and the suitability of their redox couples as internal standards in ionic liquidsFrenzel, Ninett / Hartley, Jennifer / Frisch, Gero et al. | 2017
- 28841
-
Voltammetric and spectroscopic study of ferrocene and hexacyanoferrate and the suitability of their redox couples as internal standards in ionic liquidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05483aFrenzel, Ninett et al. | 2017
- 28853
-
Salt-induced thermochromism of a conjugated polyelectrolytePeterhans, Lisa / Alloa, Elisa / Sheima, Yauhen / Vannay, Laurent / Leclerc, Mario / Corminboeuf, Clémence / Hayes, Sophia C. / Banerji, Natalie et al. | 2017
- 28853
-
Salt-induced thermochromism of a conjugated polyelectrolyteElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02734fPeterhans, Lisa et al. | 2017
- 28867
-
A detailed experimental and theoretical investigation of the role of cyano groups in the π-bridged acceptor of sensitizers for use in dye-sensitized solar cells (DSCs)Xu, Qinqin / Yang, Guang / Ren, Yu / Lu, Futai / Zhang, Nuonuo / Qamar, Muhammad / Yang, Manlin / Zhang, Bao / Feng, Yaqing et al. | 2017
- 28867
-
A detailed experimental and theoretical investigation of the role of cyano groups in the -bridged acceptor of sensitizers for use in dye-sensitized solar cells (DSCs)Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04642aXu, Qinqin et al. | 2017
- 28876
-
Exploring the effect of fluorinated anions on the CO2/N2 separation of supported ionic liquid membranesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06297dGouveia, Andreia S. L et al. | 2017
- 28876
-
Exploring the effect of fluorinated anions on the CO2/N2 separation of supported ionic liquid membranesGouveia, Andreia S. L. / Tomé, Liliana C. / Lozinskaya, Elena I. / Shaplov, Alexander S. / Vygodskii, Yakov S. / Marrucho, Isabel M. et al. | 2017
- 28885
-
Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorderZheng, Guoxun / Xue, Weiwei / Yang, Fengyuan / Zhang, Yang / Chen, Yuzong / Yao, Xiaojun / Zhu, Feng et al. | 2017
- 28885
-
Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorderElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05688eZheng, Guoxun et al. | 2017
- 28897
-
Density functional theory modeling of C–Au chemical bond formation in gold implanted polyethyleneAntušek, Andrej / Blaško, Martin / Urban, Miroslav / Noga, Pavol / Kisić, Danilo / Nenadović, Miloš / Lončarević, Davor / Rakočević, Zlatko et al. | 2017
- 28907
-
Formation of pyrimidine–pyrimidine type DNA intrastrand cross-links: a theoretical verificationWang, Shoushan / Zhang, Min / Liu, Peng / Xie, Shilei / Cheng, Faliang / Wang, Lishi et al. | 2017
- 28917
-
DFT study of CO2 conversion on InZr3(110) surfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03859cZhang, Minhua et al. | 2017
- 28917
-
DFT study of CO2 conversion on InZr3(110) surfaceZhang, Minhua / Dou, Maobin / Yu, Yingzhe et al. | 2017
- 28928
-
First-principles study of Ga-vacancy induced magnetism in β-Ga2O3Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03675bYang, Ya et al. | 2017
- 28928
-
First-principles study of Ga-vacancy induced magnetism in β-Ga2O3Yang, Ya / Zhang, Jihua / Hu, Shunbo / Wu, Yabei / Zhang, Jincang / Ren, Wei / Cao, Shixun et al. | 2017
- 28936
-
Application of spin-ratio scaled MP2 for the prediction of intermolecular interactions in chemical systemsTan, Samuel Y. S. / Wylie, Luke / Begic, Ivan / Tran, Denni / Izgorodina, Ekaterina I. et al. | 2017
- 28936
-
Application of spin-ratio scaled MP2 for the prediction of intermolecular interactions in chemical systemsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04391kTan, Samuel Y. S et al. | 2017
- 28943
-
A novel multimode sensor showing cation-dependent fluorescence colourElectronic supplementary information (ESI) available: Solvent polarity effects on the absorption/fluorescence spectrum of 1, DFT calculations of [1-Ca2+] and [1-Zn2+], variations of the UV-vis absorption and fluorescence spectra of [1-M2+] during titration, simulations of the titration curves and the fitting parameters. See DOI: 10.1039/c7cp05734bFujii, Sho et al. | 2017
- 28943
-
A novel multimode sensor showing cation-dependent fluorescence colourFujii, Sho / Ishimura, Ryo / Nakagawa, Atsushi / Kitamura, Noboru et al. | 2017
- 28950
-
Anionic ribose related species explored through PES experiments, DFT calculations, and through comparison with anionic fructose speciesZeng, Zhen / Bernstein, Elliot R. et al. | 2017
- 28963
-
The interaction of halogen atoms and molecules with boropheneElectronic supplementary information (ESI) available: Orbital decomposed projected density of states (PDOS) of all halogen atoms and first, second, and third nearest B atoms; the final configurations of adsorption of halogen molecules on borophene. See DOI: 10.1039/c7cp05793hKhanifaev, Jamoliddin et al. | 2017
- 28963
-
The interaction of halogen atoms and molecules with boropheneKhanifaev, Jamoliddin / Peköz, Rengin / Konuk, Mine / Durgun, Engin et al. | 2017
- 28970
-
The electron density of delocalized bonds (EDDB) applied for quantifying aromaticitySzczepanik, Dariusz W. / Andrzejak, Marcin / Dominikowska, Justyna / Pawełek, Barbara / Krygowski, Tadeusz M. / Szatylowicz, Halina / Solà, Miquel et al. | 2017
- 28982
-
Exploiting a single intramolecular conformational switching Ni-TPP molecule to probe charge transfer dynamics at the nanoscale on bare Si(100)-2 × 1Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05906jLabidi, Hatem et al. | 2017
- 28982
-
Exploiting a single intramolecular conformational switching Ni-TPP molecule to probe charge transfer dynamics at the nanoscale on bare Si(100)-2 × 1Labidi, Hatem / Pinto, Henry P. / Leszczynski, Jerzy / Riedel, Damien et al. | 2017
- 28993
-
The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricityCaralampio, Daniel Z. / Martínez, José M. / Pappalardo, Rafael R. / Marcos, Enrique Sánchez et al. | 2017
- 29005
-
Correction: Core-excited and shape resonances of uracilFennimore, Mark A. / Matsika, Spiridoula et al. | 2017
-
Polyaniline decorated Bi2MoO6 nanosheets with effective interfacial charge transfer as photocatalysts and optical limitersElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06320bZhao, Wei et al. | 2017
-
The role of association of ions in ionic liquid/molecular solvent mixtures on metal extractionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05886aAndanson, J.-M et al. | 2017
-
The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricityElectronic supplementary information (ESI) available: Intermolecular potentials used, MD simulation details, QM details, QM optimized structures for Rb+ octahydrates and nonahydrates, plots of Rb+-H2O and Cs+-H2O potential fitting, FEFF input files and changes of simulated EXAFS and XANES spectra as a function of the number of snapshots included in the average. See DOI: 10.1039/c7cp05346kCaralampio, Daniel Z et al. | 2017
-
Stacking interactions involving non-Watson-Crick basepairs: dispersion corrected density functional theory studiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04904hMaiti, Satyabrata et al. | 2017
-
Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycolElectronic supplementary information (ESI) available: Basis set study, table of energetic and structural properties of adsorbed intermediates, figure of adsorbed intermediates, and optimized Cartesian coordinates of stable intermediates. See DOI: 10.1039/c7cp04485bMahmoodinia, Mehdi et al. | 2017
-
The fountain effect of ice-like water across nanotubes at room temperatureElectronic supplementary information (ESI) available: (1) Methods, (2) additional Fig. S3, (3) pressure-driven water flow across nanotubes, (4) velocity profiles of water, (5) thermodynamics analysis for the fountain effect of water, (6) power generation by the fountain effect of water and (7) illustration of Supporting Movie S1. See DOI: 10.1039/c7cp04693fZhao, Kuiwen et al. | 2017
-
Activation of CO2 by supported Cu clustersElectronic supplementary information (ESI) available: Tests on convergence of thickness of slab, DDEC6 charges, vibrational frequency, and DFT+U along with other results on density of states, CO adsorption on Cux/TiO2, oxidation state determination Cu in Cux/TiO2, and diffusion of adsorbed Cu atoms on TiO2. See DOI: 10.1039/c7cp05718kIyemperumal, Satish Kumar et al. | 2017