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 2021-04-01 to 2025-04-01.)

Article	Citations
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Expression of concern: Surface-dependent band structure variations and bond deviations of GaN	173
2D P-doped carbon nitride as an effective artificial solid electrolyte interphase for the protection of Li anodes	173
Predicting and interpreting EPR spectra of POPC lipid bilayers with transmembrane α-helical peptides from all-atom molecular dynamics simulations	159
Reply to the ‘Comment on “Designing potentially singlet fission materials with an anti-Kasha behaviour”’ by K. Jindal, A. Majumdar and R. Ramakrishnan, Phys. Chem. Chem. Phys., 2025, 27,	117
Accuracy of the diffusion quantum Monte Carlo method on dissociation curves of van der Waals systems with the single-Slater–Jastrow trial wavefunction	109
Two-dimensional piezoelectric AlSiX₂ (X = N, P, As) semiconductors with Raman activity, favorable band-gap, and high carrier mobility based on first-principles calculations	106
Designing potentially singlet fission materials with an anti-Kasha behaviour	106
Photoinduced formation of a platina-α-lactone – a carbon dioxide complex of platinum. Insights from femtosecond mid-infrared spectroscopy	98
Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	97
Uncovering the role of fluorine positioning on the cationic properties of 2,4-difluoropyridine	88
X-ray spectroscopy characterization of cobalt stabilization within a monolayer carbon nitride in the oxygen evolution reaction	75
Unveiling the impact of Ni²⁺/Y³⁺ co-substitution on the structural, dielectric, and impedance properties of multiferroic spinel ferrite for hydroelectric cell application	74
Frictional properties of MoS₂ on a multi-level rough wall under starved lubrication	74
Evolution of local edge state braiding and spin topological transport characterization of Te-doped monolayer 1T′-MoS₂	70
Ultrafast structural dynamics of UV photoexcited cis,cis-1,3-cyclooctadiene observed with time-resolved electron diffraction	69
UV resonance Raman spectroscopy of weakly hydrogen-bonded water in the liquid phase and on ice and snow surfaces	65
Estimating advancing and receding contact angles for pure and mixed liquids on smooth solid surfaces using the PCP-SAFT equation of state	65
Thermoelectric, spin-dependent optical and quantum transport properties of 2D half-metallic Co₂Se₃	62
Thermally activated delayed fluorescence of a Ir(iii) complex: absorption and emission properties, nonradiative rates, and mechanism	61
A comparative theoretical study of cluster and periodic models by DFT calculations for pyridine adsorption in H-ZSM-5 zeolite	61
New kind of electride sandwich complexes based on the cyclooctatetraene ligand M¹₂(η⁸-C₈H₈)₂M²₂(M¹= N	61
The effect of dissolved chlorides on the photocatalytic degradation properties of titania in wastewater treatment	61

Nuclear quantum effects in gas-phase 2-fluoroethanol	60
Theoretical study on the surface poisoning of high-entropy alloys during hydrogen storage cycles: the effect of metal elements and phases	57
Solvation entropy, enthalpy and free energy prediction using a multi-task deep learning functional in 1D-RISM	57
Redox exfoliated NbS₂: characterization, stability, and oxidation	56
In situ fabrication of Z-scheme C₃N₄/Ti₃C₂/CdS for efficient photocatalytic hydrogen peroxide production	56
Optimizing cell voltage dependence on size of carbon nanotube-based electrodes in Na-ion and K-ion batteries	54
Interfacial interactions of doped-Ti₃C₂ MXene/MAPbI₃ heterostructures: surfaces and the theoretical approach	53
Ion–molecule reactions in the HBr⁺ + HCl (DCl) system: a combined experimental and theoretical study	52
Phosphorus doped and defect modified graphitic carbon nitride for boosting photocatalytic hydrogen production	50
Temperature-resolved nanoscale hydration of a layered manganese oxide	50
Observation of spin-splitting energies on sp–d exchange interactions tailored in colloidal CdSe/CdMnS core/shell nanoplatelets: an atomistic tight-binding model	50
Kinetic model for moisture-controlled CO₂ sorption	49
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Ultrahigh carrier mobility and multidirectional piezoelectricity in 2D Janus copper-containing chalcogenide monolayers	45
A new 3D metallic, ductile, and porous boron nitride as a promising anode material for sodium-ion batteries	44
Role of local structural distortions in the variation of martensitic transformation temperature with e/a ratio in Ni₂Mn_1+xZ_1−x (Z = In, Sn	44
Promising mechanical, electronic and piezoelectric properties of grapheneplus-like BCN monolayer: insights from first-principles	43
Emergent superconductivity driven by Van Hove singularity in a Janus Mo₂PS monolayer	43
Singlet fission in carotenoid dimers – the role of the exchange and dipolar interactions	43
Enhanced two-temperature model and its application in comprehensive analysis of femtosecond laser melting of gold, copper and their alloys	41
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Computational exploration of the electrochemical oxidation mechanism of thiocyanate catalyzed by cobalt-phthalocyanines	41
Carbonless DNA	41
Alloying two-dimensional VSi₂N₄ to realize an ideal half-metal towards spintronic applications	41
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	41
Quantum chemical and kinetic study of the reaction between CCl₂ and NO₂ radicals	40
Correction: Theoretical study on the mechanisms of formation of primal carbon clusters and nanoparticles in space	40
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Effects of GaN substrates of different polarity on the thermal and electronic properties of monolayer MoS₂	39
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Correction: The effect of particle size on the optical and electronic properties of hydrogenated silicon nanoparticles	39
Investigations of the structural, electronic, and optical properties of Ti₃XC₂ (X = Ge, Pb, or Bi) by DFT	38
Enhancing valley splitting and anomalous valley Hall effect in the V-doped Janus MoSeTe monolayer	38
High performance humidity sensor based on a graphene oxide–chitosan composite	37
The role of spatial arrangement of aromatic rings on the binding of N,N′-diheteroaryl guanidine ligands to the G2C4/G2C4 motif DNA	37
Gel polymer electrolytes based on sulfonamide functional polymer nanoparticles for sodium metal batteries	37
The effect of introducing fluorine doping and sulfur vacancies on SnS₂ as the anode electrode of LIBs: a density functional theory study	37
Expansion counteraction effect assisted vanadate with rich oxygen vacancies as a high cycling stability cathode for aqueous zinc-ion batteries	37
Selective sensing of NH₃ and NO₂ on WSe₂ monolayers based on defect concentration regulation	36
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Strain-induced spin-gapless semiconductors and pure thermal spin-current in magnetic black arsenic-phosphorus monolayers	35
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Physical Chemistry Chemical Physics profiles: contributors to the Emerging Investigators 2021 issue	32
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A direct dynamics study of the exotic photochemistry of the simplest Criegee intermediate, CH₂OO	28
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Adhesion and friction behaviors of a γ-Fe/diamond heterogeneous contact interface: a density functional theory study	28
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Optical reflective metasurfaces enable spin-decoupled OAM and focusing	28
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Theoretical investigation on the functional group modulation of UV-Vis absorption profiles of triphenylamine derivatives	27
Direct observation of pressure-induced amorphization of methane/ethane hydrates using Raman and infrared spectroscopy	27
Background signal suppression by opposite polarity subtraction for targeted DNP NMR spectroscopy on mixture samples	27
The role of organic cations as additives in photovoltaic perovskites	27
A physics-inspired neural network to solve partial differential equations – application in diffusion-induced stress	27
Mechanical and thermal properties of graphyne-coated carbon nanotubes: a molecular dynamics simulation on one-dimensional all-carbon van der Waals heterostructures	27
A dual functional tunable terahertz metamaterial absorber based on vanadium dioxide	27
Bismuthene as a novel anode material of magnesium/zinc ion batteries with high capacity and stability: a DFT calculation	27
Synergistic effect of Ag@CN with BiVO₄ in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	27
The photoisomerization mechanism of methacrolein oxide (MACR-OO): the cyclic dioxole formation pathway revealed	27
Experimental and simulation study of reverse micelles formed by aerosol-OT and water in non-polar solvents	27
What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO₂reduction? A data-driven retrospective	27
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	27
Oxygen migration performance of LaFeO₃ perovskite-type oxygen carriers with Sr doping	26
A first-principles study of 2D single-layer SiP as anode materials for lithium-ion batteries and sodium-ion batteries	26
Construction and application of carbon aerogels in microwave absorption	26
Silver nanoparticles, nanoneedles and nanorings: impact of electromagnetic near-field on surface-enhanced Raman scattering	26
Triazole-rich 3D metal–organic framework incorporated solid electrolytes for superior proton conductivity and durability in fuel cells	26
Can tunneling current in molecular junctions be so strongly temperature dependent to challenge a hopping mechanism? Analytical formulas answer this question and provide important insight into large ar	26
Tunable elastic wave bandgaps by strain engineering of multilayered van der Waals metamaterials	26
Correction: Symmetry-breaking charge transfer and intersystem crossing in copper phthalocyanine thin films	25
Predicting miscibility in binary compounds: a machine learning and genetic algorithm study	25
Molecular dynamics simulations of the structure and dynamics in mixtures of ionic liquids and alcohols	25
Correction: Structure, dynamic, and free energy analyses of 5-hydroxymethylfurfural in aprotic solvents and imidazolium ionic liquids using all-atom molecular dynamics simulations	25
First-order non-hysteretic phase transition: a pathway to enhanced magnetocaloric and giant magnetoresistance effects in a Gd–Al alloy	25
Unusual phase transition mechanism induced by shear strain in Si₂BN planar structures and comparison with graphene: an ab initio DFT study	25
Non-rechargeable batteries: a review of primary battery technology and future trends	25
Electronic quenching of sulfur induced by argon collisions	25
Direct route of ultrafast charge-pair generation upon below-band-gap excitation in P3HT: effect of external electric field	25
Solvent effects in furofuran lignans revealed by vibrational CD spectroscopy	25
Prediction of activity coefficients by similarity-based imputation using quantum-chemical descriptors	25
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Higher stability of nanophase Gd₂O₃–CeO₂ upon 400 keV Kr⁺ ion irradiation over bulk: role of defect annealing across grain boundaries	25
Correction: Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	25
Benzylperoxy radical cation: an exceptionally stable and bound species	25

Stabilizing protein pharmaceuticals by imidazolium-type zwitterions	25
Insights into triazole-based energetic material design from decomposition pathways of triazole derivatives	24
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Molecular-level insight into ciprofloxacin adsorption on goethite: I. Approach and non-specific binding	24
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Defect physics investigations in bulk NaBiO₃ photocatalysts via Heyd–Scuseria–Ernzerhof hybrid density functional theory calculations	24
Thermodynamic origin of fenugreek phytochemical binding to the ASC pyrin domain for inflammation inhibition	24
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Oxygen defect-mediated NiCo₂O₄ nanosheets as the electrode for pseudocapacitors with improved rate capability	21
First principles of hydrazine electrooxidation at oxide-free and oxide-based palladium electrodes in complex media	21
High initial conductivity and oxidation resistance of copper nanowire films via depositing oxalic acid	21
Normalization of charge/discharge time vs. current rate diagrams for rechargeable batteries	21
Water splitting at imine-linked covalent organic frameworks	21
Exploring the direction-dependency of conductive filament formation and oxygen vacancy migration behaviors in HfO₂-based RRAM	21
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Correction: Zinc(ii) hydration in aqueous solution. A Raman spectroscopic investigation and an ab initio molecular orbital study	21
Effects of the chain length of nonaromatic epoxy resins on thermomechanical and optical properties: experiments, and ab initio and molecular dynamics simulations	21
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	21
Theoretical study on intra-molecule interactions in TKX-50	21
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Molecular–substrate interaction on dynamic SERS detection of butylated hydroxyanisole on a silver nano-tripod substrate	21
Structure and energetics of liquid water–hydroxyl layers on Pt(111)	21
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	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
Why does thionating a carbonyl molecule make it a better electron acceptor?	21
Atomic insights into the interaction of N₂, CO₂, NH₃, NO, and NO₂ gas molecules with Zn₂(V, Nb, Ta)N₃ ternary nitride monolayers	21
Atomic Interactions Solidified Through the Introduction of Cellulose Nanocrystals to Cementitious Matrix: a Theoretical Study at the Molecular Level	20
An experimental and theoretical study of the photoionization properties of polysulfanes (H₂S_n, n = 2–4)	20
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	20
Integrating trace amounts of Pd nanoparticles into Mo₃N₂ nanobelts for an improved hydrogen evolution reaction	20
First principles calculation of the ZnV₂O₆(001) surface terminations: the thermodynamic stability and electronic structure study	20
Nitrogen substitution of bilayer penta-carbides: high solar-to-hydrogen conversion efficiency and excellent electrocatalytic activity for water splitting	20
Digital nets conformational sampling (DNCS) – an enhanced sampling technique to explore the conformational space of intrinsically disordered peptides	20
Machine learning assisted approximation of descriptors (CO and OH) binding energy on Cu-based bimetallic alloys	20
Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	20
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Removal of nitrate by FeSiBC metallic glasses: high efficiency and superior reusability	20
Respiratory complex II acting as a homeostatic regulatory sensor	20
Spin–flip equation-of-motion coupled cluster method with singles, doubles and (full) triples: computational implementation and some pilot applications	20
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	20
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Emergence of a dynamic G-tetraplex scaffold: uncovering low salt-induced conformational heterogeneity and the folding mechanism of telomeric DNA	20
Theoretical study on the kinetic behavior of Np(vi) reduction by hydroxylamine and its derivatives: substituent effect	20
Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	20
Electron–phonon coupling, bipolar effects, and thermoelectric performance of the CuSbS₂ monolayer	20
Toxic, radioactive, and disordered: a total scattering study of TlTcO₄	20
Searching the chemical space of hetero-atom bridged norbornadienes	20
The nature of metallophilic interactions in closed-shell d⁸–d⁸ metal complexes	19
Mechanisms of interlayer friction in low-dimensional homogeneous thin-wall shell structures and its strain effect	19
New-generation electron-propagator methods for vertical electron detachment energies of molecular anions: benchmarks and applications to model green-fluorescent-protein chromophores	19
Picosecond quantum-classical dynamics reveals that the coexistence of light-induced microbial and animal chromophore rotary motion modulates the isomerization quantum yield of heliorhodopsin	19
Elastic and electronically inelastic scattering of electrons by the pyrazine molecule	19