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Physical Chemistry Chemical Physics

1463-9076 · Royal Society of Chemistry (RSC)

125 verified public works

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Water-ion network structure evolution in LiTFSI aqueous electrolytes: from solvated ions to water-mediated anion ordering

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Theoretical explanation of efficient non-radiative deactivation of zeaxanthin

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Sageretia theezans extract as an eco-friendly corrosion inhibitor for mild steel in acidic medium: experimental studies and first-principles calculations

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Machine learning insights into band gap properties in halide-based perovskites

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A comprehensive study of the influence of sulfonated graphene sheets and CdS nanoparticles on the photocatalytic degradation and hydrogen evolution activities of TiO 2 nanospheres

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DFT insights into nonmetal-induced local electronic confinement and ORR/OER activity modulation in Fe single-atom catalysts

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Deciphering the anion dynamics in the fully deuterated pyridinium-based ionic liquid [C 5 Py][NTf 2 ] via 19 F fast field cycling NMR relaxometry and MD simulation

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Pressure-driven changes in the bonding energy of LaH x superhydrides

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Free-energy landscapes of unlocking transitions in DNA origami nanocarriers

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Chemical kinetics of the vinoxy radical + nitrogen dioxide: theoretical calculations and impacts on combustion model performance

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Macrocyclic zinc complexes for stabilisation of non-linear NH⋯S bonds in solution and solid state

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Structural, thermal, kinetic and spectroscopic characterization of a metastable polymorph of 2-(2′-hydroxyphenyl)benzothiazole

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Carbon cage confinement enhances magnetic anisotropy of single-molecule magnets Dy 2 O@ C 3v -C 82 and Dy 2 S@ C 3v -C 82

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Chiroptical absorption and emission properties of chiral triarylboranes

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Photolysis of methylphosphine in an argon matrix: spectral characterization of methylphosphinidene (CH 3 P) and phosphaethene (CH 2 PH)

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From dispersion to orbital interactions: the nature of exceptionally strong π-stacked donor–acceptor bonding between octamethylbiphenylene and π-acceptors

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Exploration of mixed metal oxide films as urea oxidation electrocatalysts

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Design of highly stable novel 1D nanowires B 12 H 6 and B 12 O 2 H 6 from icosahedral B 12 superatoms with nearly ideal flat bands

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Angle- and energy-resolved electron energy-loss spectroscopy of singlet and triplet valence and Rydberg states in 3,4-dihydro-2 H -pyran: experiment and theory

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A neural network potential for shock-induced decomposition of CHNO energetic materials

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Mechanistic role of hydroxyl radicals in alkali-enhanced nitrogen fixation via underwater air bubble discharge

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Ligand geometry-dependent coordination of alkali halide cluster ions by bipyridine isomers in the gas phase

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Does fluorination control the stability of the Pd 8 L 16 square antiprism?

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Multiferroicity and 180° magnetization switching in LaFeO 3 via antisite defects

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dHis-Cu( ii ) based EPR distances at W-band: navigating the challenges of excitation

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Computational investigation of ternary Mg–Co–B compounds as cathode materials for Mg-ion batteries

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The effect of entropy-mediated water clustering transition on hydronium vehicle transport across a three-phase boundary: molecular dynamics simulation

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Thermoelectric properties of graphene with grain boundaries

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Contrasting dynamic and mechanistic signatures of Class 3 and Class 4 neutralizing antibodies targeting SARS-CoV-2 spike protein: dissecting molecular determinants of neutralization mechanisms using a multi-pronged computational approach

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Reversible phase segregation in mixed-halide perovskites enabled by continuous-wave and femtosecond excitation strategies

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