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Description A) 8‐Hz selHSQMBC and B) 3‐Hz LR‐selHSQMBC spectra of 1,2,4‐triazolo[1,5‐a]pyrimidine (1) after selective refocusing of the H‐2 proton with a 10 ms Gaussian‐shaped 180° 1H pulse. C) Expansion...
Article Title: LR‐selHSQMBC: Simultaneous Detection and Quantification of Very Weak Long‐Range Heteronuclear NMR Correlations
Publication Title: ChemPhysChem -
Description Model for the bidentate configuration of formate and acetate adsorbed on Au(111). Similar pKa values for deprotonation of formic and acetic acid in solution suggest comparable adsorption strength...
Article Title: Adsorption of Acetate on Au(111): An in‐situ Scanning Tunnelling Microscopy Study and Implications on Formic Acid Electrooxidation
Publication Title: ChemPhysChem -
Description Reactivity indices for the group 14 analogues of compounds Sn1 b and Sn1 g, E1 b and E1 g (E=C, Si, Ge, Sn and Pb): chemical hardness η [eV], local softness s−, condensed on the E atom, s−(E) [eV−1...
Article Title: Reactivity of Dicoordinated Stannylones (Sn0) versus Stannylenes (SnII): An Investigation Using DFT‐Based Reactivity Indices
Publication Title: ChemPhysChem -
Description Dynamics of pH2 in aqueous solutions with catalyst of different molarity. a) 1H‐NMR spectra and b–d) time‐evolution of the integrals over the oH2 (black circles) and HD signals (blue dots) and...
Article Title: Lifetime of Parahydrogen in Aqueous Solutions and Human Blood
Publication Title: ChemPhysChem -
Description Selected MP2/6‐311++G(d,p) parameters for the optimized C3v structures of the H3X′…YF (X′=N, P, As; Y=F, Cl, H) complexes. These parameters include the counterpoise‐corrected interaction energies...
Article Title: A Computational Study of Chalcogen‐containing H2X…YF and (CH3)2X…YF (X=O, S, Se; Y=F, Cl, H) and Pnicogen‐containing H3X′…YF and (CH3)3X′…YF (X′=N, P, As) Complexes
Publication Title: ChemPhysChem -
Description SEM image of the mesh substrate deposited with copolymer of pyrene using electropolymerization (left) and the nanostructured microspheres (right).
Article Title: Dynamic Wetting Properties of Mesh Substrates with Tunable Water Adhesion
Publication Title: ChemPhysChem -
Description Charge density difference and plane averaged charge density difference for a) M‐L1‐G, b) M‐L2‐G, c) M‐L3‐G (C: yellow; Mo: green; S:purple; H: sky blue; red and blue signify charge accumulation and...
Article Title: Dependence of the Properties of 2D Nanocomposites Generated by Covalent Crosslinking of Nanosheets on the Interlayer Separation: A Combined Experimental and Theoretical Study
Publication Title: ChemPhysChem -
Description STM images of the Ullmann coupling products of DCTP after directly annealing to above 473 K. a,c) Large‐scale STM images of the zig‐zag oligophenylene chains (a) and the hexagonal hyperbenzene...
Article Title: Dechlorinated Ullmann Coupling Reaction of Aryl Chlorides on Ag(111): A Combined STM and XPS Study
Publication Title: ChemPhysChem -
Description Energy profiles (ΔG(H2O) values following Goddard's ) of the catalyzed and uncatalyzed “umpoled” conversion of acetic acid 10 into pyruvic acid 11. * Ts found in “gas phase” conditions, but not...
Article Title: On the Role of Water as a Catalyst in Prebiotic Chemistry
Publication Title: ChemPhysChem -
Description 2D 13C‐13C dipolar correlation spectra of U‐13C‐labeled Barstar measured at νr= 60 kHz employing CORD (A, E) and AL FRESCO (B, C, D, F, G) schemes with the indicated τmix values. In (B) and (C) an...
Article Title: An Efficient, Robust New Scheme for Establishing Broadband Homonuclear Correlations in Biomolecular Solid State NMR
Publication Title: ChemPhysChem -
Description Diffusion parameters (time constant τ, root mean squared jump distance √<r2>, and self diffusion coefficient Ds) for Singwi−Sjölander model in Figure as a function of pressure P.
Article Title: SAPO‐34 Framework Contraction on Adsorption of Ammonia: A Neutron Scattering Study
Publication Title: ChemPhysChem -
Description 1H CIDNP spectra obtained for the photoreaction of TCBP with 10 mM L‐His and 5 mM L‐Tyr at pH* 9.0 at 0 μs (top) and 100 μs (bottom) after the laser pulse.
Article Title: Reduction of Transient Histidine Radicals by Tyrosine: Influence of the Protonation State of Reactants
Publication Title: ChemPhysChem -
Description z ‐projection of the electron density distribution for order parameters S2=0.82 , σ=0.59 and ∑=0.68 of the first two layers and the Gaussian form of the distribution of molecular centers along k as...
Article Title: Molecular Electron Density Distribution and X‐Ray Diffraction Patterns of Smectic A Liquid Crystals – A Simulation Study
Publication Title: ChemPhysChem -
Description (a) Atomic representation of the Au‐S‐(CH2)n‐COOH‐graphene junctions calculated in DFT. (b) Corresponding electronic transmissions.
Article Title: Effect of Asymmetric Anchoring Groups on Electronic Transport in Hybrid Metal/Molecule/Graphene Single Molecule Junctions
Publication Title: ChemPhysChem -
Description The spectral properties of ThT in [BmPr][NTf2] and [N1888][NTf2].
Article Title: Torsional Dynamics of Thioflavin T in Room‐Temperature Ionic Liquids: An Effect of Heterogeneity of the Medium
Publication Title: ChemPhysChem -
Description Selected QTAIM descriptors (in a. u.) obtained at the 2c‐B3LYP/AVTZ level of theory for the Y3C−X donors.
Article Title: On the Interplay between Charge‐Shift Bonding and Halogen Bonding
Publication Title: ChemPhysChem -
Description Self‐exchange of water molecules from the distal site proximity. Involved polar sidechains are depicted with sticks. E7 helix is depicted in violet for clarity.
Article Title: Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations
Publication Title: ChemPhysChem -
Description (a) Optimized geometries of Tix (x=1‐4) clusters on single‐layer phosphorene (both the top and side views are shown) and the binding energy per Ti atom with respect to bulk Ti. (b) The energy...
Article Title: Phosphorene‐Supported Transition‐Metal Dimer for Effective N2 Electroreduction
Publication Title: ChemPhysChem -
Description Classification of functional F, structural S and overlapping functional‐structural residues OFSR. Firstly, we calculate single site entropy Sui (red box) from MSA and co‐evolution FAPC(i,j) (blue...
Article Title: Identification of Protein Functional Regions
Publication Title: ChemPhysChem -
Description UV/Vis absorption spectra of aza‐BODIPY 6 collected during electrolysis at three different potentials, viz. −1.1 V, −1.7 V and +0.25 V vs Ag/Ag+. Data collected in 1,2‐dichlorobenzene with 0.1 M...
Article Title: Synthesis, Photophysics and Redox Properties of Aza‐BODIPY Dyes with Electron‐Donating Groups
Publication Title: ChemPhysChem -
Description A high resolution measurement of the 514 ← 413 transition of conformer I. The (00) species is found at 10154.5331 MHz, whereas the splitting in the (00) and (01) species is not resolvable. The...
Article Title: Sensing the Molecular Structures of Hexan‐2‐one by Internal Rotation and Microwave Spectroscopy
Publication Title: ChemPhysChem -
Description Experimental results for the A2‐CD3 site in Aβ1‐40 fibrils recorded at 37 °C and 14.1 T. A) 2H static solid‐state NMR line shapes for the dry (dotted line) and hydrated (solid line) states. B)...
Article Title: Deuteron Quadrupolar Chemical Exchange Saturation Transfer (Q‐CEST) Solid‐State NMR for Static Powder Samples: Approach and Applications to Amyloid‐β Fibrils
Publication Title: ChemPhysChem -
Description Characterizing clay flocculation by ionene polyelectrolytes: Normalized light absorbance at λ=350 nm (full symbols, left‐hand side y axis labeled Abs Norm) and ζ‐potential measurements (empty...
Article Title: Flocculation of Clay Colloids Induced by Model Polyelectrolytes: Effects of Relative Charge Density and Size
Publication Title: ChemPhysChem -
Description Modelled diffusion coefficients for water and methanol on graphite as a function of temperature obtained using a repulsive ceiling 7 Å above the surface.
Article Title: Dynamics and Kinetics of Methanol‐Graphite Interactions at Low Surface Coverage
Publication Title: ChemPhysChem -
Description Values of the dihedral angles (B3LYP/6‐311G*) shown in Figure 2 for the conformers shown in Figure 3.
Article Title: Synthesis of the Natural Product Building Block 5‐(3‐Bromophenyl)‐4‐hydroxy‐5‐methylhexan‐2‐one and its Chiral Characterization by Using Chiroptical Spectroscopy
Publication Title: ChemPhysChem -
Description (Color online) Band structures of Fe‐, Co‐ and Ni‐doped graphene for: (a) monolayer graphene, (b) Fe : C=1 : 32=3.1 %, (c) Co : C=1 : 32=3.1 %, (d) Ni : C=1 : 32=3.1 %, (e) Fe : C=6 : 6=100 %, (f)...
Article Title: Fundamental Properties of Transition‐Metals‐Adsorbed Graphene
Publication Title: ChemPhysChem -
Description Schematic of the overall regulation effect from multi‐dopant incorporation.
Article Title: Design of Multi‐Metallic‐Based Electrocatalysts for Enhanced Water Oxidation
Publication Title: ChemPhysChem -
Description Normalized response of sensors to 100 ppm CO at different operation temperatures.
Article Title: Organometallic Synthesis of CuO Nanoparticles: Application in Low‐Temperature CO Detection
Publication Title: ChemPhysChem -
Description Excess volumetric capacities of Sample 2 at liquid nitrogen, calculated using the reported gravimetric data and using the study's average packing density.
Article Title: An International Laboratory Comparison Study of Volumetric and Gravimetric Hydrogen Adsorption Measurements
Publication Title: ChemPhysChem -
Description a) FCS data for ∼0.7 nM calcein for varying concentration of metal ions. Solid lines are the fit curves. (Inset) Normalized FCS curves for calcein in the presence and absence of 2 nM Am3+. b) The...
Article Title: Determining Metal Ion Complexation Kinetics with Fluorescent Ligands by Using Fluorescence Correlation Spectroscopy
Publication Title: ChemPhysChem