Journal of the Chemical Society - Faraday Transactions
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Overview
publication venue for
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Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements
2016
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A double quantum 129Xe NMR experiment for probing xenon in multiply-occupied cavities of solid-state inclusion compounds
2007
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Indices for predicting the quality of leaving groups
2005
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The Tammann phase boundary, exothermic disordering and the entropy contribution change on phase transformation
2001
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Unexpected electrophiles in the atmosphere – anhydride nucleophile reactions and uptake to biomass burning emissions.
25:18742-18756.
2023
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Efficient and accurate density-based prediction of macromolecular polarizabilities.
25:2131-2141.
2023
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Aluminium catalysed oligomerisation in cement-forming silicate systems.
25:455-461.
2022
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
24:28700-28781.
2022
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Co-doping studies to enhance the life and electro-chemo-mechanical properties of the LiMn2O4cathode using multi-scale modeling and neuro-computing techniques.
24:18645-18666.
2022
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Utility of far-field effects from tip-assisted Raman spectroscopy for the detection of a monolayer of diblock copolymer reverse micelles for nanolithography.
23:11065-11074.
2021
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Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima.
23:7418-7425.
2021
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Reply to the ‘Comment on “Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory”’ by S. A. Glover, Phys. Chem. Chem. Phys., 2019, 21, 18012.
21:25513-25517.
2019
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Electrochemical flow cell enabling operando probing of electrocatalyst surfaces by X-ray spectroscopy and diffraction.
21:5402-5408.
2019
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Ab initio study of sodium diffusion and adsorption on boron-doped graphyne as promising anode material in sodium-ion batteries.
20:29889-29895.
2018
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Fast kinetics studies of the Lewis acid–base complexation of transient stannylenes with σ- and π-donors in solution.
20:20555-20570.
2018
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A magnetic resonance and electrochemical study of the role of polymer mobility in supporting hydrogen transport in perfluorosulfonic acid membranes.
20:19098-19109.
2018
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Effect of UV radiation damage in air on polymer film thickness, studied by soft X-ray spectromicroscopy.
20:16625-16640.
2018
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Reply to the ‘Comment on “Revisiting the definition of local hardness and hardness kernel”’ by C. Morell, F. Guégan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04100D.
20:9011-9014.
2018
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Visible light driven plasmonic photochemistry on nano-textured silver.
20:238-246.
2017
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Tetragonal phase of cylinders self-assembled from binary blends of AB diblock and (A′B)nstar copolymers.
19:25754-25763.
2017
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New Fukui, dual and hyper-dual kernels as bond reactivity descriptors.
19:16095-16104.
2017
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Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.
19:13687-13695.
2017
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Revisiting the definition of local hardness and hardness kernel.
19:12355-12364.
2017
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Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case.
19:11588-11602.
2017
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Partitioning of caffeine in lipid bilayers reduces membrane fluidity and increases membrane thickness.
19:7101-7111.
2017
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On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2.
19:4317-4329.
2017
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125Te NMR provides evidence of autoassociation of organo-ditellurides in solution.
18:30740-30747.
2016
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Spatially resolved surface valence gradient and structural transformation of lithium transition metal oxides in lithium-ion batteries.
18:29064-29075.
2016
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Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series.
18:25721-25734.
2016
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Electronegativity and redox reactions.
18:22235-22243.
2016
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Fractional electron number, temperature, and perturbations in chemical reactions.
18:15070-15080.
2016
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Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems.
18:9799-9808.
2016
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Combined NMR and molecular dynamics modeling study of transport properties in sulfonamide based deep eutectic lithium electrolytes: LiTFSI based binary systems.
18:6657-6667.
2016
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Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective.
17:27052-27061.
2015
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Phosphonic anchoring groups in organic dyes for solid-state solar cells.
17:18780-18789.
2015
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Singlet ground state actinide chemistry with geminals.
17:14427-14436.
2015
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Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory.
17:11110-11111.
2015
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Materials analyses and electrochemical impedance of implantable metal electrodes.
17:10135-10145.
2015
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Scaling properties of information-theoretic quantities in density functional reactivity theory.
17:4977-4988.
2015
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How morphology and surface crystal texture affect thermal stability of a metallic nanoparticle: the case of silver nanobelts and pentagonal silver nanowires.
17:315-324.
2015
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Steric self-assembly of laterally confined organic semiconductor molecule analogues.
16:20228-20228.
2014
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The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides.
16:8051-8059.
2014
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An information-theoretic resolution of the ambiguity in the local hardness.
16:6019-6026.
2014
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The use of6Li{7Li}-REDOR NMR spectroscopy to compare the ionic conductivities of solid-state lithium ion electrolytes.
16:2515-2526.
2014
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Between a reactant rock and a solvent hard place – molecular corrals guide aromatic substitutions.
16:1078-1083.
2014
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Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals.
16:5061-5061.
2014
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Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory.
15:20447-20455.
2013
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A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails.
15:14465-14465.
2013
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Atomic-level 2-dimensional chemical mapping and imaging of individual dopants in a phosphor crystal.
15:11420-11420.
2013
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Dynamics of benzimidazole ethylphosphonate: a solid-state NMR study of anhydrous composite proton-conducting electrolytes.
15:17983-17983.
2013
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How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies.
15:13959-13959.
2013
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Multi-scale modeling and synthesis of polyester ionomers.
15:6128-6128.
2013
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The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions.
15:17823-17823.
2013
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Thermodynamically destabilized hydride formation in “bulk” Mg–AlTi multilayers for hydrogen storage.
15:16432-16432.
2013
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σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel.
15:2882-2882.
2013
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Ionic liquid nanotribology: mica–silica interactions in ethylammonium nitrate.
14:5147-5152.
2012
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Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods.
14:2408-2408.
2012
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Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms.
14:9890-9890.
2012
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Probing platinum degradation in polymer electrolyte membrane fuel cells by synchrotron X-ray microscopy.
14:4835-4835.
2012
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Simplification through complexity: the role of Ni-complexes in catalysed diyne–cyclobutanone [4+2+2] cycloadditions, a comparative DFT study.
14:6937-6937.
2012
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Should negative electron affinities be used for evaluating the chemical hardness?.
13:2285-2293.
2011
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Application of the electron density force to chemical reactivity.
13:9601-9601.
2011
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Influence of particle size on solid solution formation and phase interfaces in Li0.5FePO4 revealed by 31P and 7Li solid state NMR spectroscopy.
13:5171-5171.
2011
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Iron oxyhydroxide colloid formation by gamma-radiolysis.
13:7198-7198.
2011
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Stability conditions for density functional reactivity theory: An interpretation of the total local hardness.
13:4427-4427.
2011
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Structural modification of nanocrystalline ceria by ion beams.
13:11946-11946.
2011
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The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character.
13:6110-6110.
2011
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The influence of volume fractions on the phase behaviors of linear A(BC)nBA′ multiblock terpolymers.
13:12421-12421.
2011
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The unconstrained local hardness: an intriguing quantity, beset by problems.
13:19594-19594.
2011
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On the applicability of local softness and hardness.
12:1072-1080.
2010
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The proton dynamics of imidazole methylphosphonate: an example of cooperative ionic conductivity.
12:263-272.
2010
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Temporal patterns and oscillatory voltage perturbation during an electrochemical process.
12:6795-6795.
2010
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Characterising the phase behaviour of stearic acid and its triethanolamine soap and acid–soap by infrared spectroscopy.
11:5010-5010.
2009
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Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms.
11:5558-5558.
2009
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Photoenhanced ozone loss on solid pyrene films.
11:7876-7876.
2009
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Probing local structures of siliceous zeolite frameworks by solid-state NMR and first-principles calculations of 29Si–O–29Si scalar couplings.
11:1825-1825.
2009
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NMR crystallography of p-tert-butylcalix[4]arene host–guest complexes using 1H complexation-induced chemical shifts.
10:3857-3857.
2008
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Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r).
10:7239-7239.
2008
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Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions.
9:3853-3853.
2007
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Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator.
9:2371-2371.
2007
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Can one oxidize an atom by reducing the molecule that contains it?.
8:3387-3387.
2006
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Position-dependent energy of molecules in nano-confined water.
7:3407-3407.
2005
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State of water at 136 K determined by its relaxation time.
7:1091-1091.
2005
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The heat capacity relaxation and the enthalpy decrease in mass and diffusion-controlled polymerization reaction kinetics.
4:3415-3421.
2002
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On the amorphization of hexagonal ice, the nature of water's low-density amorph, and the continuity of molecular kinetics in supercooled water.
2:1567-1577.
2000
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On the glassy and supercooled liquid states of a common medicament: Aspirin.
2:5479-5484.
2000
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Physico-chemical aspects of dielectric and thermodynamic changes during high-temperature polymerization and their technical use.
1:2997-3005.
1999
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Thermodynamics and dielectric relaxation during the polymerization of a flexible diamine–diepoxide mixture and its glassy-state relaxation.
1:1965-1970.
1999
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Real time dielectric spectroscopy and bond connectivity during polymerization of stoichiometric and amine-rich, diepoxide–diamine compositions.
94:1293-1300.
1998
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Vitrification and structural relaxation of a water-swollen protein, wheat gluten and the thermodynamics of its water-protein<->ice equilibrium (vol 92, pg 4521, 1996).
93:2609-2609.
1997
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Localized motions and the loss of chemical and physical metastabilities during ageing of amorphous polymers studied by dielectric measurements.
93:2303-2308.
1997
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Molecular dynamics and reaction kinetics during the network structure formation of a diepoxide and diamine mixture under high pressures using dielectric measurements.
93:4025-4032.
1997
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Vitrification and structural relaxation of a water-swollen protein, wheat gluten and the thermodynamics of its water–protein ↔ ice equilibrium.
92:4521-4531.
1996
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Molecular kinetics during the growth of the macromolecule poly(di-2-hydroxypropyl ether of bisphenol-A–n-hexylamine) studied by dielectric spectroscopy.
91:343-351.
1995
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Analyses for a dipolar relaxation in the featureless dielectric spectrum, and a comparison between the permittivity, modulus and impedance representations.
91:329-329.
1995
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High-temperature dielectric relaxation in nylon 12 and the effects of annealing and absorbed water.
91:337-337.
1995
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Thermodynamic properties of transfer RNA: a computational study.
91:2531-2531.
1995
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Conductivity and dielectric relaxation in hydrated fused salts.
90:2065-2065.
1994
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Conformation properties of buta-1,3-diene-1,4-diones (bisketenes): computational and photoelectron spectroscopic studies.
90:3383-3383.
1994
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Dielectric and steric hindrance effects on step-polymerization of a diepoxide with monoamines.
90:883-883.
1994
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Relaxation and crystallization of water in a hydrogel.
90:1143-1143.
1994
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Inner-shell spectroscopies of solid and gaseous alkylidyne tricobalt nonacarbonyl complexes.
89:3331-3345.
1993
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Dielectric spectroscopy of the polymerization process of methyl methacrylate.
89:3477-3477.
1993
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Dielectric studies of hydrogen bonding of aqueous ethylene glycol in a hydrogel.
88:3047-3047.
1992
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Ionic effects on the dielectric behaviour of liquid and glassy states of butane-1, 3-diol and glycerol.
88:3053-3053.
1992
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