OOIR: Observatory of International Research

Papers

(The TQCC of Physical Chemistry Chemical Physics is 5. 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.)

Article	Citations
Interfacial interactions of doped-Ti₃C₂ MXene/MAPbI₃ heterostructures: surfaces and the theoretical approach	253
Observation of spin-splitting energies on sp–d exchange interactions tailored in colloidal CdSe/CdMnS core/shell nanoplatelets: an atomistic tight-binding model	228
Thermoelectric, spin-dependent optical and quantum transport properties of 2D half-metallic Co₂Se₃	219
Silver nanoparticle-decorated NiFe₂O₄/CuWO₄ heterostructure electrocatalyst for oxygen evolution reactions	176
TiB₄ and SrB₈ monolayers: high capacity and zero strain-like anode materials for Li/Na/K/Ca ion batteries	173
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO₂ using a bisector-x molecule-fixed frame	169
Water model for hydrophobic cavities: structure and energy from quantum-chemical calculations	119
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	110
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	109
Field-dependent THz transport nonlinearities in semiconductor nano structures	106
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 MoSiAs₂Se	98
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode	88
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy	79
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation	78
Mass transfer analysis of boron-doped carbon nanotube cathodes for dual-electrolyte lithium–air batteries	75
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV₂S₄via electrostatic doping	74
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	70
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-princ	68
Imaging ultra-weak UV light below 100 pW cm⁻² using a 4H–SiC photodetector with an Al₂O₃ interfacial layer	68
Proton-phosphorous connectivities revealed by high-resolution proton-detected solid-state NMR	65
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide)₁₀: a molecular dynamics simulation study	64
Signatures of pancake bonding in hydrated eumelanin	64
Mechanistic model for quantifying the effect of impact force on mechanochemical reactivity	63
Oxygen nonstoichiometry and thermodynamic quantities of Gd and Cu doped misfit-layered calcium cobaltites	63

Formation of carbon propeller-like molecules from starphenes under electron irradiation	62
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	61
An accurate full-dimensional H₄O potential energy surface and dynamics of an exchange reaction	59
Tuning the work function of graphite nanoparticles via edge termination	58
Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro-Gly containing oligopeptides	56
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
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	55
Interaction mode of hydroxypropyl-β-cyclodextrin with vaccine adjuvant components Tween 80 and Triton X-100 revealed by fluorescence increasing-quenching analysis	54
From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems	53
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads	53
Dimer photofragmentation and cation ejection dynamics in helium nanodroplets	52
Abnormal structural transformation of tetra-n-butyl ammonium chloride + Xe clathrates and its significance for clathrate-based Xe capture and storage	51
Direct reduction of NO into N₂ catalyzed by fullerene-supported rhodium clusters	51
Nitrogen adsorption on Nb₂C₆H₄⁺ cations: the important role of benzyne (ortho-C₆H₄)	51
Recent advances in modelling core-electron spectroscopy	50
A self-assembled coordination cage enhances the reactivity of confined amides via mechanical bond-twisting	49
Reaction–diffusion phenomena in antagonistic bipolar diffusion fields	48
Transient changes in aromaticity and their effect on excited-state proton transfer reactions	48
Ultrafast study of substituted-position-dependent excited-state evolution in benzophenone-carbazole dyads	46
ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces	46
Förster and nanometal surface-energy transfer in CsPbCl₃/Yb³⁺ quantum-cutting multilayer structures	45
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	45
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	44
All-inorganic halide perovskite CsPbBr₃: a DFT study of a self-powered formaldehyde sensor	44
Fluorescence profiles of water droplets in stable levitating droplet clusters	43
Molecular orientation of small carboxylates at the water–air interface	43
²¹¹At on gold nanoparticles for targeted radionuclide therapy application	42
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	42
Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study	42
The pure spin current and fully spin-polarized current induced by the photogalvanic effect and spin-Seebeck effect in halogen-decorated phosphorene	42
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	41
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	41
Underscreening in concentrated electrolytes: re-entrant swelling in polyelectrolyte brushes	41
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	41
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by ¹⁷O and ¹⁵N NMR	40
Electronic properties and collision cross sections of AgO_kH_m^± (k, m = 1–4) aerosol ionic clusters	40
A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B	39
Insightful understanding of charge transfer processes in metalated phthalocyanines	39
Collagen – a newly discovered major player in protein corona formation on nanoparticles	39
A first-principles study of water adsorbed on flat and stepped silver surfaces	39
A one-shot double-slice selection NMR method for biphasic systems	38
Proton conductivity in multi-component ABO₄-type oxides	38
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects	37
Molecular dynamics investigation of benzoic acid in confined spaces	37
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO₃(001) surface: a DFT investigation	37
Dissecting the innate immune recognition of morphine and its metabolites by TLR4/MD2: an in silico simulation study	37
Energy level measurement for organic semiconductors	37
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	37
Can the local electric field be a descriptor of catalytic activity? A case study on chorismate mutase	36
Ultrafast electron transfer at the interface of gold nanoparticles and methylene blue molecular adsorbates	35

Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids – a molecular dynamics study	35
Significant influence of water molecules on the SO₃ + HCl reaction in the gas phase and at the air–water interface	35
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	35
Role of hydrogen bonding in bulk aqueous phase decomposition, complexation, and covalent hydration of pyruvic acid	35
Unravelling molecular interaction of the uranyl(vi) complex with bovine serum albumin	34
Collision-induced state-changing rate coefficients for cyanogen backbones NCN ³Σ⁻ and CNN ³Σ⁻ in astrophysical environments	34
Movable triple points and Dirac points in centrosymmetric AB₂ (A = Cr, Mo; B = Si, Ge) compounds	34
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	34
Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine	34
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	34
An off-center endohedrally confined hydrogen molecule	34
The TiNI monolayer: a two-dimensional system with promising ferroelastic, topological, and thermoelectric properties	34
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	34
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	34
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	33
A detailed study of the electronic and optical properties of germanium nanotubes	33
Application of W-band¹⁹F electron nuclear double resonance (ENDOR) spectroscopy to distance measurement using a trityl spin probe and a fluorine label	33
Gamma-induced stress, strain and p-type doping in MBE-grown thin film MoTe₂	33
A tale of two conformers: spectroscopic evidence for halide catalysed formic acid isomerisation	33
The electronic structure of diatomic nickel oxide	32
Plasmon resonance and enhanced near-field of anisotropic nanoparticle systems: unified analysis by factorization of light-excited dipole distribution	32
Inside back cover	32
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	32
Low-temperature dissociation of CO₂ molecules on vicinal Cu surfaces	32
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa₂O₄:Cr³⁺ in mesoporous silica nanoparticles	32
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(vi)-oxalate system	32
Stability and the electronic and optical properties of two-dimensional iridium trihalides with promising applications in photocatalytic water splitting	32
The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases	31
First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules	31
Single photon double and triple ionization of allene	31
Triphenylboroxine stability under low-energy-electron interactions	31
Magnetic and magnetocaloric effect study of a polycrystalline Gd_0.5Sr_0.5−xCa_xMnO₃ compound	31
Morphological transitions of micelles induced by the block arrangements of copolymer blocks: dissipative particle dynamics simulation	31
Molecular dynamics simulations of the impurity effect on packing structures, local stresses, and thermodynamics of Ih silver clusters	31
Synergistically improving the thermoelectric and mechanical performance for p-type MnGe_1−xSb_xTe₂ alloys	30
First-principles calculations to identify key native point defects in Sr₄Al₁₄O₂₅	30
Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy	30
Pure rotational R(0) and R(1) lines of CO in Ar baths: experimental broadening, shifting and mixing parameters in a wide pressure range versus ab initio calculations	30
Fullerene-based triplet spin labels: methodology aspects for pulsed dipolar EPR spectroscopy	30
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	30
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe₂/graphene heterosystem	30
Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries	30
Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT	29
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	29
Palladium-catalyzed generation of CO from formic acid for alkoxycarbonylation of internal alkenes involves a PTSA-assisted NH–Pd mechanism: a DFT mechanistic study	29
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	29
Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks	29
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	29
Insights into the crucial role of a Zn promoter for methanol dehydrogenation to methyl formate over Cu(111) catalysts	29
Photoelectrical properties of integrated photodetectors based on bilayer graphene quantum dots with asymmetric metal contacts: a NEGF-DFT study	28
Stereomutations in silicate oligomerization: the role of steric hindrance and intramolecular hydrogen bonding	28
Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells	28
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	28
Topological bands in the PdSe₂ pentagonal monolayer	28
Anion-binding of a chiral tris(2-aminoethyl)amine-based tripodal thiourea: a spectroscopic and computational study	28
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	28
Composition design and optimization of Fe–C–Mn–Al steel based on machine learning	28
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl₂/t-BuCl with bis(2-chloroethyl)ether in hexanes	28
Metallic bonds and thermal vibration in brass	28
The modulated oxygen evolution reaction performance of LaFeO₃ with abundant electronic structures via a design of stoichiometry offset	28
Quantum study of the rovibrational relaxation of HF by collision with ⁴He on a new potential energy surface	28
Unimolecular and water reactions of oxygenated and unsaturated Criegee intermediates under atmospheric conditions	28
Giorgio Benedek: an extraordinary scientist and cultured gentleman	28
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	28
Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(iii)-complexes: a mechanistic insight	28
Low-pressure and nascent yields of stabilized Criegee intermediates CH₂OO and CH₃CHOO in ozonolysis of propene	28
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	27
SnO₂/Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lithium-ion storage	27
Infrared spectra of Si_nH_4n−1⁺ions (n= 2–8): inorganic H–(Si–H)_n−1hydride wires of penta-coordinated Si in 3c–2e and charge-inver	27
Threshold photoelectron spectroscopy of organosulfur radicals	27
Photostability of the deprotonated forms of the UV filters homosalate and octyl salicylate: molecular dissociation versus electron detachment following UV excitation	27
On point perforating defects in bilayer structures	27
Does supercooled water retain its universal nucleation behavior under shear at high pressure?	27
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	27
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	27
Insights into 2D materials	26
Effect of alkali metal cations on network rearrangement in polyisoprene ionomers	26
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	26
High-throughput screening of the transport behavior of tetragonal perovskites	26
Simulation study of domain formation in a model bacterial membrane	26

Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	26
A computational study on strontium ion modified hydroxyapatite–fibronectin interactions	26
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	26
First-principles studies on the electronic and contact properties of monolayer Ga₂STe–metal contacts	26
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study	26
A novel sp³ carbon allotrope with 4+5+6+7+8 odd–even ring	26
An elemental ferroelectric topological insulator in ψ-bismuthene	26
Properties of spinel-type Ti–Li–M composite oxides (M = Li, Na, Cu, and Ag) predicted by density functional theory	26
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities	26
DFT investigation of the dissolution trends of NiTi alloys with the B₂ and B19′ phases during the initial oxidation stage	25
Front cover	25
Correction: Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O₃	25
Ultrathin liquid sheets: water gets in shape for VUV absorption	25
Correction: Mixing behavior of p-terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	25
To dimerize or not:para-aminothiophenol on a bismuth heterostructure	25
Contents list	25
Elucidation of factors shaping reactivity of 5′-deoxyadenosyl – a prominent organic radical in biology	25
Back cover	25
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	25
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel	25
Contents list	25
Machine learning-assisted design and prediction of materials for batteries based on alkali metals	25
Charge photogeneration and recombination dynamics in non-fullerene solar cells based on a polymer donor with a mono-fluorinated π-bridge	25
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	25
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	25
Effects of dilution in ionic liquid supercapacitors	25
Contents list	25
Why does thionating a carbonyl molecule make it a better electron acceptor?	24
Front cover	24
UV resonance Raman spectroscopy of weakly hydrogen-bonded water in the liquid phase and on ice and snow surfaces	24
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	24
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Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	24
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First principles of hydrazine electrooxidation at oxide-free and oxide-based palladium electrodes in complex media	24
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Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	23
A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions	23
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Inside front cover	23
Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	23
Alloying two-dimensional VSi₂N₄ to realize an ideal half-metal towards spintronic applications	23
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Contents list	23
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Exploring flat-band properties in two-dimensional M₃QX₇ compounds	23
Osmolyte induced protein stabilization: modulation of associated water dynamics might be a key factor	22
Photocontrolled ultra-broadband metamaterial absorber around the terahertz regime	22
Synergistic effect of Ag@CN with BiVO₄ in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	22
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	22
Tb³⁺-based multi-mode optical ratiometric thermometry	22
Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X¹Σ⁺) + C₂H₅ → I(²P_3/2) + C	22
N-type silver ammonia-polyethyleneimine/single-walled carbon nanotube composite films with enhanced thermoelectric properties	22
Fano resonance in molecular junctions of spin crossover complexes	22
Theoretical microwave spectra of interstellar nitrogen-containing PAHs	22
Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts	22
Structures and bonding properties of lithium polysulfide clusters LiS_n^−/0 (n = 3–5) and Li₂S₄^−/0: size-selected anion photoelectron	22
Photo-induced ligand substitution of Cr(CO)₆ in 1-pentanol probed by time resolved X-ray absorption spectroscopy	22
Ozone production in electron irradiated CO₂:O₂ ices	22
Front cover	22
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Oxygen vacancy-enriched Zn₂SnO₄ for aliphatic alcohol sensing and enhanced selectivity towards n-butanol	22
Revealing intrinsic spin coupling in transition metal-doped graphene	22
Conjugation length effect on the conducting behavior of single-crystalline oligo(3,4-ethylenedioxythiophene) (nEDOT) radical cation salts	22
First-principles study of 2H-Mo₂C-based MXenes under biaxial strain as Li-battery anodes	22
Nonlinear behavior of the impedance spectrum of a kerosene based ferrofluid	22
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development	22
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	21
A local point of view of the Cu(100) → NiTPP charge transfer at the NiTPP/Cu(100) interface	21
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	21
First principles study of B₇N₅ as a high capacity electrode material for K-ion batteries	21
The excited-state dynamics of the radical anions of cyanoanthracenes	21
Tunable Schottky and ohmic contacts in the Ti₂NF₂/α-Te van der Waals heterostructure	21
Towards an atomistic understanding of polymorphism in molecular solids	21
Enhancement of sulfate radicals degrading phenol in water by an external electric field: a study by DFT calculations	21
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	21
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	21
Dual-functionalization of graphene: exploring flat bands and optical behavior	21
Nitric oxide electrochemical reduction reaction on transition metal-doped MoSi₂N₄ monolayers	21
Nontrivial spectral band progressions in electronic circular dichroism spectra of carbohelicenes revealed by linear response calculations	21
Surface sensitive infrared spectroelectrochemistry using palladium electrodeposited on ITO-modified internal reflection elements	21
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO₃: role of cationic environments and cooperativity	21
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	21
Research on the Influence of Ultraviolet Radiation on OLED and the Luminance Attenuation Model of Light Aging	21
A polypropylene (PP) supported solid polymer electrolyte enables high-stability organic lithium batteries at low temperature	21
Sorting drug conformers in enzyme active sites: the XTB way	21
Highly sensitive magnetostrictive NiZnCo ferrites for low magnetic field sensor applications	21
Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge	21
Restriction of crossing conical intersections: the intrinsic mechanism of aggregation-induced emission	21