Physical Chemistry, Chemical Physics - PCCP
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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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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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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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Back matter.
11:11655-11655.
2009
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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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Thermodynamic properties of transfer RNA: a computational study.
91:2531-2531.
1995
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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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Inner-shell spectroscopies of solid and gaseous alkylidyne tricobalt nonacarbonyl complexes.
89:3331-3345.
1993
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