OOIR: Observatory of International Research

Papers

(The median citation count of Physical Chemistry Chemical Physics is 2. 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 2021-06-01 to 2025-06-01.)

Article	Citations
Interfacial interactions of doped-Ti₃C₂ MXene/MAPbI₃ heterostructures: surfaces and the theoretical approach	255
Observation of spin-splitting energies on sp–d exchange interactions tailored in colloidal CdSe/CdMnS core/shell nanoplatelets: an atomistic tight-binding model	249
Silver nanoparticle-decorated NiFe₂O₄/CuWO₄ heterostructure electrocatalyst for oxygen evolution reactions	220
TiB₄ and SrB₈ monolayers: high capacity and zero strain-like anode materials for Li/Na/K/Ca ion batteries	186
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO₂ using a bisector-x molecule-fixed frame	176
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	175
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	120
Field-dependent THz transport nonlinearities in semiconductor nano structures	114
The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO₂ and CO₂˙⁻	109
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs₂Se	107
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode	102
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy	101
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation	90
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV₂S₄via electrostatic doping	82
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	81
Imaging ultra-weak UV light below 100 pW cm⁻² using a 4H–SiC photodetector with an Al₂O₃ interfacial layer	78
Signatures of pancake bonding in hydrated eumelanin	76
Oxygen nonstoichiometry and thermodynamic quantities of Gd and Cu doped misfit-layered calcium cobaltites	71
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide)₁₀: a molecular dynamics simulation study	71
Formation of carbon propeller-like molecules from starphenes under electron irradiation	69
Tuning the work function of graphite nanoparticles via edge termination	68
An accurate full-dimensional H₄O potential energy surface and dynamics of an exchange reaction	68
Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro-Gly containing oligopeptides	67
Which DFT factors influence the accuracy of ¹H, ¹³C and ¹⁹⁵Pt NMR chemical shift predictions in organopolymetallic square-planar complexes? New scaling parameters for	65
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	64

From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems	64
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads	63
Nitrogen adsorption on Nb₂C₆H₄⁺ cations: the important role of benzyne (ortho-C₆H₄)	62
Direct reduction of NO into N₂ catalyzed by fullerene-supported rhodium clusters	60
Abnormal structural transformation of tetra-n-butyl ammonium chloride + Xe clathrates and its significance for clathrate-based Xe capture and storage	60
Recent advances in modelling core-electron spectroscopy	59
Transient changes in aromaticity and their effect on excited-state proton transfer reactions	56
Reaction–diffusion phenomena in antagonistic bipolar diffusion fields	56
A self-assembled coordination cage enhances the reactivity of confined amides via mechanical bond-twisting	56
Ultrafast study of substituted-position-dependent excited-state evolution in benzophenone-carbazole dyads	54
ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces	54
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	53
Förster and nanometal surface-energy transfer in CsPbCl₃/Yb³⁺ quantum-cutting multilayer structures	53
All-inorganic halide perovskite CsPbBr₃: a DFT study of a self-powered formaldehyde sensor	51
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	51
Molecular orientation of small carboxylates at the water–air interface	51
Fluorescence profiles of water droplets in stable levitating droplet clusters	49
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	48
²¹¹At on gold nanoparticles for targeted radionuclide therapy application	48
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	48
Magnetism of single-doped paramagnetic tin clusters studied using temperature-dependent Stern–Gerlach experiments with enhanced sensitivity: impact of the diamagnetic ligand field and paramagnetic dop	48
The pure spin current and fully spin-polarized current induced by the photogalvanic effect and spin-Seebeck effect in halogen-decorated phosphorene	48
Electronic properties and collision cross sections of AgO_kH_m^± (k, m = 1–4) aerosol ionic clusters	47
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	47
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by ¹⁷O and ¹⁵N NMR	47
A first-principles study of water adsorbed on flat and stepped silver surfaces	45
Insightful understanding of charge transfer processes in metalated phthalocyanines	45
Collagen – a newly discovered major player in protein corona formation on nanoparticles	44
Proton conductivity in multi-component ABO₄-type oxides	44
A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B	44
Energy level measurement for organic semiconductors	43
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO₃(001) surface: a DFT investigation	42
Molecular dynamics investigation of benzoic acid in confined spaces	42
Dissecting the innate immune recognition of morphine and its metabolites by TLR4/MD2: an in silico simulation study	42
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects	42
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	41
Ultrafast electron transfer at the interface of gold nanoparticles and methylene blue molecular adsorbates	41
Role of hydrogen bonding in bulk aqueous phase decomposition, complexation, and covalent hydration of pyruvic acid	41
Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids – a molecular dynamics study	40
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	40
Movable triple points and Dirac points in centrosymmetric AB₂ (A = Cr, Mo; B = Si, Ge) compounds	40
An off-center endohedrally confined hydrogen molecule	39
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	39
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	38
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	38
Collision-induced state-changing rate coefficients for cyanogen backbones NCN ³Σ⁻ and CNN ³Σ⁻ in astrophysical environments	38
Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine	38
Gamma-induced stress, strain and p-type doping in MBE-grown thin film MoTe₂	37
A tale of two conformers: spectroscopic evidence for halide catalysed formic acid isomerisation	37
A detailed study of the electronic and optical properties of germanium nanotubes	37

Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	37
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	37
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	37
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(vi)-oxalate system	37
Molecular dynamics simulations of the impurity effect on packing structures, local stresses, and thermodynamics of Ih silver clusters	36
Low-temperature dissociation of CO₂ molecules on vicinal Cu surfaces	36
Single photon double and triple ionization of allene	36
Inside back cover	36
Plasmon resonance and enhanced near-field of anisotropic nanoparticle systems: unified analysis by factorization of light-excited dipole distribution	36
First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules	35
Synergistically improving the thermoelectric and mechanical performance for p-type MnGe_1−xSb_xTe₂ alloys	35
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe₂/graphene heterosystem	35
Morphological transitions of micelles induced by the block arrangements of copolymer blocks: dissipative particle dynamics simulation	35
The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases	35
Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy	35
Magnetic and magnetocaloric effect study of a polycrystalline Gd_0.5Sr_0.5−xCa_xMnO₃ compound	35
Triphenylboroxine stability under low-energy-electron interactions	35
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	35
Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries	35
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	34
First-principles calculations to identify key native point defects in Sr₄Al₁₄O₂₅	34
Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT	34
Fullerene-based triplet spin labels: methodology aspects for pulsed dipolar EPR spectroscopy	34
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	33
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	33
Insights into the crucial role of a Zn promoter for methanol dehydrogenation to methyl formate over Cu(111) catalysts	33
Palladium-catalyzed generation of CO from formic acid for alkoxycarbonylation of internal alkenes involves a PTSA-assisted NH–Pd mechanism: a DFT mechanistic study	33
Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks	33
Metallic bonds and thermal vibration in brass	32
The modulated oxygen evolution reaction performance of LaFeO₃ with abundant electronic structures via a design of stoichiometry offset	32
Quantum study of the rovibrational relaxation of HF by collision with ⁴He on a new potential energy surface	32
Anion-binding of a chiral tris(2-aminoethyl)amine-based tripodal thiourea: a spectroscopic and computational study	32
Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(iii)-complexes: a mechanistic insight	32
Low-pressure and nascent yields of stabilized Criegee intermediates CH₂OO and CH₃CHOO in ozonolysis of propene	32
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	32
Topological bands in the PdSe₂ pentagonal monolayer	32
Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells	32
Photoelectrical properties of integrated photodetectors based on bilayer graphene quantum dots with asymmetric metal contacts: a NEGF-DFT study	32
Composition design and optimization of Fe–C–Mn–Al steel based on machine learning	31
Stereomutations in silicate oligomerization: the role of steric hindrance and intramolecular hydrogen bonding	31
Giorgio Benedek: an extraordinary scientist and cultured gentleman	31
Unimolecular and water reactions of oxygenated and unsaturated Criegee intermediates under atmospheric conditions	31
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	30
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	30
Insights into 2D materials	30
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl₂/t-BuCl with bis(2-chloroethyl)ether in hexanes	30
Threshold photoelectron spectroscopy of organosulfur radicals	30
Photostability of the deprotonated forms of the UV filters homosalate and octyl salicylate: molecular dissociation versus electron detachment following UV excitation	30
On point perforating defects in bilayer structures	30
SnO₂/Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lithium-ion storage	30
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	30
Does supercooled water retain its universal nucleation behavior under shear at high pressure?	30
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	30
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study	30
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	30
Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	29
Effects of surface oxygen vacancy on CO₂ adsorption and its activation towards C₂H₄ using metal (Cu, Pd, CuPd) cluster-loaded TiO₂ catalysts: a first princi	29
High-throughput screening of the transport behavior of tetragonal perovskites	29
Effect of alkali metal cations on network rearrangement in polyisoprene ionomers	29
An elemental ferroelectric topological insulator in ψ-bismuthene	29
First-principles studies on the electronic and contact properties of monolayer Ga₂STe–metal contacts	29
A computational study on strontium ion modified hydroxyapatite–fibronectin interactions	29
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	29
Properties of spinel-type Ti–Li–M composite oxides (M = Li, Na, Cu, and Ag) predicted by density functional theory	29
Elucidation of factors shaping reactivity of 5′-deoxyadenosyl – a prominent organic radical in biology	29
Charge photogeneration and recombination dynamics in non-fullerene solar cells based on a polymer donor with a mono-fluorinated π-bridge	28
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	28
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	28
Correction: Mixing behavior of p-terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	28
Front cover	28
Ultrathin liquid sheets: water gets in shape for VUV absorption	28
To dimerize or not:para-aminothiophenol on a bismuth heterostructure	28
DFT investigation of the dissolution trends of NiTi alloys with the B₂ and B19′ phases during the initial oxidation stage	28
Correction: Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O₃	28
Back cover	28
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	28
Effects of dilution in ionic liquid supercapacitors	28
Contents list	27
Front cover	27
Contents list	27

Machine learning-assisted design and prediction of materials for batteries based on alkali metals	27
Contents list	27
Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	27
Back cover	26
First principles of hydrazine electrooxidation at oxide-free and oxide-based palladium electrodes in complex media	26
Back cover	26
Contents list	26
Back cover	26
Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	26
Inside front cover	26
Front cover	26
Back cover	26
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	26
Back cover	26
Front cover	26
Contents list	26
Exploring flat-band properties in two-dimensional M₃QX₇ compounds	26
Inside back cover	26
UV resonance Raman spectroscopy of weakly hydrogen-bonded water in the liquid phase and on ice and snow surfaces	26
Back cover	26
Back cover	26
Back cover	26
Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	26
Conjugation length effect on the conducting behavior of single-crystalline oligo(3,4-ethylenedioxythiophene) (nEDOT) radical cation salts	26
Synergistic effect of Ag@CN with BiVO₄ in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	25
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	25
Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X¹Σ⁺) + C₂H₅ → I(²P_3/2) + C	25
Back cover	25
Front cover	25
Photo-induced ligand substitution of Cr(CO)₆ in 1-pentanol probed by time resolved X-ray absorption spectroscopy	25
Structures and bonding properties of lithium polysulfide clusters LiS_n^−/0 (n = 3–5) and Li₂S₄^−/0: size-selected anion photoelectron	25
N-type silver ammonia-polyethyleneimine/single-walled carbon nanotube composite films with enhanced thermoelectric properties	25
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development	25
Nonlinear behavior of the impedance spectrum of a kerosene based ferrofluid	25
Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts	24
Photocontrolled ultra-broadband metamaterial absorber around the terahertz regime	24
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	24
Reactive quenching of NO (A²Σ⁺) with H₂O leads to HONO: a theoretical analysis of the reactive and nonreactive electronic quenching mechanisms	24
Dual-functionalization of graphene: exploring flat bands and optical behavior	24
Oxygen vacancy-enriched Zn₂SnO₄ for aliphatic alcohol sensing and enhanced selectivity towards n-butanol	24
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	24
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	24
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	24
Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge	24
Fano resonance in molecular junctions of spin crossover complexes	24
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO₃: role of cationic environments and cooperativity	24
Silent transcription intervals and translational bursting lead to diverse phenotypic switching	24
A polypropylene (PP) supported solid polymer electrolyte enables high-stability organic lithium batteries at low temperature	24
Enhancement of sulfate radicals degrading phenol in water by an external electric field: a study by DFT calculations	24
Temperature-dependent work function, thermionic emission and bulk modulus of TiC: a study on the identification of free valence electrons and localized valence electrons and their roles played in carb	23
Hydration dynamics and IR spectroscopy of 4-fluorophenol	23
A multifunctional switching bidirectional optical absorber based on a titanium nitride metamaterial	23
Tunable Schottky and ohmic contacts in the Ti₂NF₂/α-Te van der Waals heterostructure	23
First principles study of B₇N₅ as a high capacity electrode material for K-ion batteries	23
Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations	23
Key phonon modes to determine the phase transition of two dimensional Janus transition metal dichalcogenides: a DFT and tight-binding study	23
A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids	23
NaBiF₄:Yb³⁺,Tm³⁺submicron particles as luminescent probes forin vitroimaging of cells	23
Sorting drug conformers in enzyme active sites: the XTB way	23
Nitrogen-doped carbocatalyst activated persulfate (PS) for oxidation polymerization of bisphenol A (BPA): importance of nonradical activation of PS	23
Searching the chemical space of hetero-atom bridged norbornadienes	23
On the structure and electronic properties of Pt_n clusters: new most stable structures for n = 16–17	23
Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site	23
Surface sensitive infrared spectroelectrochemistry using palladium electrodeposited on ITO-modified internal reflection elements	23
Nitric oxide electrochemical reduction reaction on transition metal-doped MoSi₂N₄ monolayers	23
On the nature of noble gas – metal bond in silver aggregates	22
A novel material Cs₂Rb_xAg_1−xIn_0.875Bi_0.125Cl₆ with a special blue shift and application for white light LED devices	22
Schottky-barrier-free plasmonic photocatalysts	22
Proton-phosphorous connectivities revealed by high-resolution proton-detected solid-state NMR	22
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	22
A novel sp³ carbon allotrope with 4+5+6+7+8 odd–even ring	22
The role of pressure on lattice thermal conductivity and its related thermodynamical parameters in In_0.53Ga_0.47As nanofilms	22
Enhanced ferromagnetism, perpendicular magnetic anisotropy and high Curie temperature in the van der Waals semiconductor CrSeBr through strain and doping	22
Ozone production in electron irradiated CO₂:O₂ ices	22
Towards an atomistic understanding of polymorphism in molecular solids	22
Highly sensitive magnetostrictive NiZnCo ferrites for low magnetic field sensor applications	22
One-step annealing synthesis of carbon nanotubes from melamine for lithium-ion batteries	22
Ice recrystallization inhibition mechanism of zwitterionic poly(carboxybetaine methacrylate)	22
First-principles calculations of 0D/2D GQDs–MoS₂ mixed van der Waals heterojunctions for photocatalysis: a transition from type I to type II	22
Engineering highly selective CO₂ electroreduction in Cu-based perovskites through A-site cation manipulation	22
A theoretical investigation of heavy atom and oxidation effects in MR-TADF emitters for OLEDs: a combined DFT, double hybrid DFT, CCSD, and QM/MM approaches	22
Research on the influence of ultraviolet radiation on OLEDs and the luminance attenuation model of light aging	22
Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study	22
Revealing intrinsic spin coupling in transition metal-doped graphene	22
The electronic structure of diatomic nickel oxide	22
Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases	22
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	22
Prediction of superhard C_1+xN_1−x compounds with metal-free magnetism and narrow band gaps	22
Oxygen migration performance of LaFeO₃ perovskite-type oxygen carriers with Sr doping	22
Pattern-illumination time-resolved phase microscopy and its applications for photocatalytic and photovoltaic materials	22
Probing the dynamical interaction of the para-sulfonato-calix[4]arene with an antifungal protein	22
Thermoelectric, spin-dependent optical and quantum transport properties of 2D half-metallic Co₂Se₃	22
Theoretical microwave spectra of interstellar nitrogen-containing PAHs	22
Unravelling molecular interaction of the uranyl(vi) complex with bovine serum albumin	22
A one-shot double-slice selection NMR method for biphasic systems	22