Physical Chemistry Chemical Physics

Papers
(The H4-Index of Physical Chemistry Chemical Physics is 45. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-05-01 to 2025-05-01.)
ArticleCitations
Interfacial interactions of doped-Ti3C2 MXene/MAPbI3 heterostructures: surfaces and the theoretical approach253
Observation of spin-splitting energies on sp–d exchange interactions tailored in colloidal CdSe/CdMnS core/shell nanoplatelets: an atomistic tight-binding model228
Thermoelectric, spin-dependent optical and quantum transport properties of 2D half-metallic Co2Se3219
Silver nanoparticle-decorated NiFe2O4/CuWO4 heterostructure electrocatalyst for oxygen evolution reactions176
TiB4 and SrB8 monolayers: high capacity and zero strain-like anode materials for Li/Na/K/Ca ion batteries173
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame169
Water model for hydrophobic cavities: structure and energy from quantum-chemical calculations119
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer110
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid109
Field-dependent THz transport nonlinearities in semiconductor nano structures106
The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO2 and CO2˙101
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se98
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode88
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy79
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation78
Mass transfer analysis of boron-doped carbon nanotube cathodes for dual-electrolyte lithium–air batteries75
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV2S4via electrostatic doping74
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes70
Imaging ultra-weak UV light below 100 pW cm−2 using a 4H–SiC photodetector with an Al2O3 interfacial layer68
n-Type doping of BiVO4 with different F-doped concentrations for improving the electronic character of BiVO4 as a photoanode nanomaterial for solar water splitting: a first-princ68
Proton-phosphorous connectivities revealed by high-resolution proton-detected solid-state NMR65
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide)10: a molecular dynamics simulation study64
Signatures of pancake bonding in hydrated eumelanin64
Oxygen nonstoichiometry and thermodynamic quantities of Gd and Cu doped misfit-layered calcium cobaltites63
Mechanistic model for quantifying the effect of impact force on mechanochemical reactivity63
Formation of carbon propeller-like molecules from starphenes under electron irradiation62
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements61
An accurate full-dimensional H4O potential energy surface and dynamics of an exchange reaction59
Tuning the work function of graphite nanoparticles via edge termination58
Which DFT factors influence the accuracy of 1H, 13C and 195Pt NMR chemical shift predictions in organopolymetallic square-planar complexes? New scaling parameters for 56
Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro-Gly containing oligopeptides56
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol55
Interaction mode of hydroxypropyl-β-cyclodextrin with vaccine adjuvant components Tween 80 and Triton X-100 revealed by fluorescence increasing-quenching analysis54
From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems53
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads53
Dimer photofragmentation and cation ejection dynamics in helium nanodroplets52
Nitrogen adsorption on Nb2C6H4+ cations: the important role of benzyne (ortho-C6H4)51
Abnormal structural transformation of tetra-n-butyl ammonium chloride + Xe clathrates and its significance for clathrate-based Xe capture and storage51
Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters51
Recent advances in modelling core-electron spectroscopy50
A self-assembled coordination cage enhances the reactivity of confined amides via mechanical bond-twisting49
Transient changes in aromaticity and their effect on excited-state proton transfer reactions48
Reaction–diffusion phenomena in antagonistic bipolar diffusion fields48
Ultrafast study of substituted-position-dependent excited-state evolution in benzophenone-carbazole dyads46
ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces46
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments45
Förster and nanometal surface-energy transfer in CsPbCl3/Yb3+ quantum-cutting multilayer structures45
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