OOIR: Observatory of International Research

Papers

(The TQCC of Chinese Journal of 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 2020-03-01 to 2024-03-01.)

Article	Citations
Activation of dinitrogen by gas-phase species	28
NH2-MIL-53(Al) for simultaneous removal and detection of fluoride anions	14
Infrared spectroscopy of neutral clusters based on a vacuum ultraviolet free electron laser	13
Recent implementations in LASP 3.0: Global neural network potential with multiple elements and better long-range description	12
Efficient selection of linearly independent atomic features for accurate machine learning potentials	12
Simulation study of passive rod diffusion in active bath: Nonmonotonic length dependence and abnormal translation-rotation coupling	10
New energy-based decoherence correction approaches for trajectory surface hopping	9
Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations	9
Theoretical aspects on doped-zirconia for solid oxide fuel cells: From structure to conductivity	9
KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set	9
Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts	9
Doping copper ions in a metal-organic framework (UiO-66-NH2): Location effect examined by ultrafast spectroscopy	9
Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2	9
MLIMC: Machine learning-based implicit-solvent Monte Carlo	9
Time-dependent density matrix renormalization group coupled with n-mode representation potentials for the excited state radiationless decay rate: Formalism and application to azulene	8
Photodissociation dynamics of OCS near 128 nm: S(3PJ=2,1,0), S(1D2) and S(1S0) channels	8
Tuning structural, electronic, and magnetic properties of black-AsP monolayer by adatom adsorptions: A first principles study	8
Long chain fatty acid affects excited state branching in bilirubin-human serum protein Complex	8
Emergent swarming states in active particles system with opposite anisotropic interactions	8
Generalized quantum master equation: A tutorial review and recent advances	8
Machine-learning adsorption on binary alloy surfaces for catalyst screening	8
Effect of solvent polarity on excited-state double proton transfer process of 1,5-dihydroxyanthraquinone	7
Halogen-driven bandgap opening in graphdiyne for overall photocatalytic water splitting	7
A three-dimensional velocity-map imaging setup designed for crossed ion-molecule scattering studies	7
F−(H2O)+CH3I ligand exchange reaction dynamics	7

Fabrication of PdSe2/GaAs heterojunction for sensitive near-infrared photovoltaic detector and image sensor application	7
Low-bias conductance mechanism of diarylethene isomers: A first-principle study	7
Three-dimensional diabatic potential energy surfaces of thiophenol with neural networks	6
Photodissociation dynamics of CS2 near 204 nm: The S(3PJ)+CS(X1Σ+) channels	6
Fast fabrication and judgement of tip-enhanced Raman spectroscopy-active tips	6
Coherent vibrational dynamics of [Au25(SR)18]- nanoclusters	6
Ultrafast electron transfer in all-small-molecule photovoltaic blends promoted by intermolecular interactions in cyanided donors	6
Flexible planar micro-supercapacitors based on carbon nanotubes	6
Click-formed polymer gels with aggregation-induced emission and dual stimuli-responsive behaviors	6
Film thickness and surface plasmon tune the contribution of SFG signals from buried interface and air surface	6
Conversion of CO2 by non- thermal inductively-coupled plasma catalysis	6
Adiabatic terminator for fermionic hierarchical equations of motion	6
Bias-polarity dependent electroluminescence from a single platinum phthalocyanine molecule	6
Effects of intermolecular interactions on luminescence property in organic molecules	6
Application of laser dispersion method in apparatus combining H atom Rydberg tagging time-of-flight technique with vacuum ultraviolet free electron laser	6
Sum frequency generation vibrational spectra of perovskite nanocrystals at the single-nanocrystal and ensemble levels	6
Detection of tetracycline antibiotics in water by dispersive micro-solid phase extraction using Fe3O4@[Cu3(btc)2] magnetic composite combined with liquid chromatography-tandem mass spectrometry	6
Ultrafast decay dynamics of N-ethylpyrrole excited to the S1 electronic state: A femtosecond time-resolved photoelectron imaging study	6
Electrochemical CO2 reduction on Pd-modified Cu foil	6
Thermal oxidative degradation and ageing performance of silicone rubber filled with attapulgite	5
The role of ultraviolet photons in circumstellar astrochemistry	5
Wavelength dependent photodissociation of OCS via F 31Π Rydberg state: CO(X1Σ+)+S(1D2) product channel	5
Direct observation of transient species generated from protonation and deprotonation of the lowest triplet of p-nitrophenylphenol	5
Lattice dynamics and electronic properties of Heusler alloys Li2AlX (X=Ga, In): A comparison study	5
Two-dimensional GaTe/Bi2Se3 heterostructure: A promising direct Z-scheme water splitting photocatalyst	5
Photocatalytic performance and mechanism study of high specific area TiO2 combined with g-C3N4	5
Catalytic pyrolysis of biodiesel surrogate over HZSM-5 zeolite catalyst	5
Identifying diffusion limiting current to unravel the intrinsic kinetics of electrode reactions affected by mass transfer at rotating disk electrode	5
Systematical study on photodissociation dynamics of BrCN from 225 nm to 260 nm	5
GW/BSE nonadiabatic dynamics simulations on excited-state relaxation processes of zinc phthalocyanine-fullerene dyads: Roles of bridging chemical bonds	5
Alternative role of motif B in template dependent polymerase inhibition	5
Adiabatic potential energy surfaces and photodissociation mechanisms for highly excited states of H2O	5
High resolution laser excitation spectra and Franck-Condon factors of A2Π−X2Σ+ electronic transition of MgF	5
Rate coefficients of roaming reaction H+MgH using ring polymer molecular dynamics	5
Mode-specific quantum dynamics study of OH + H2S → H2O + SH reaction	5
The hierarchical stochastic schrödinger equations: Theory and applications	5
Path integral Liouville dynamics simulations of vibrational spectra of formaldehyde and hydrogen peroxide	4
Super-exchange and exchange-enhanced reactivity in Fe4S4-mediated activation of SAM by radical SAM enzymes	4
Bacterial cellulose templated p-Co₃O₄/n-ZnO nanocomposite with excellent VOCs response performance	4
Large-scale synthesis of porous Bi2O3 with oxygen vacancies for efficient photodegradation of methylene blue	4
Fabrication of SERS-active Au@Au@Ag double shell nanoparticles for low-abundance pigment detection	4
Dynamic simulation on surface hydration and dehydration of monoclinic zirconia	4
Ultrafast decay dynamics of 2-hydroxypyridine excited to S1 electronic state	4
15 N/14N isotopic exchange in the dissociative adsorption of N2 on tantalum nitride cluster anions Ta3N3−	4
Scanning Raman picoscopy: Ångström-resolved tip-enhanced Raman spectromicroscopy	4
Direct observation of singlet ππ∗ and nπ* equilibrium state in 2-amino-1,3,5-triazine solution	4
Unveiling defect-mediated carrier dynamics in few-layer MoS2 prepared by ion exchange method via ultrafast Vis-NIR-MIR spectroscopy	4
NeuDATool: An open source neutron data analysis tools, supporting GPU hardware acceleration, and across-computer cluster nodes parallel	4
Dissociative electron attachment to carbon dioxide	4
Crystallographic and morphological sensitivity of N2 activation over ruthenium	4

O2-oxidation of cyanomethylene radical: Infrared identification of criegee intermediates syn- and anti-NCC(H)OO	4
Theoretical study on organic photovoltaic heterojunction FTAZ/IDCIC	4
Magnetic solid-phase extraction of phthalate esters from environmental water samples using fibrous phenyl-functionalized Fe3O4@SiO2@KCC-1	4
Vacuum ultraviolet photodissociation dynamics of OCS via the F Rydberg state: The S(3PJ = 2, 1, 0) product channels	3
Crossed beam experiment on the validity of Born-Oppenheimer approximation in Cl(2P)+D2→DCl+D reaction	3
A slow and clean fluorine atom beam source based on ultraviolet laser photolysis	3
Microbial electrolysis cells for hydrogen production	3
Interpretation of adiabatic and diabatic populations from trajectories of branching corrected surface hopping	3
Two-photon dissociation dynamics of hydroxyl radical	3
Multi-domain high-resolution platform for integrated spectroscopy and microscopy characterizations	3
Detection of radiocarbon dioxide with double-resonance absorption spectroscopy	3
Crystallographic groups prediction from chemical composition via deep learning	3
Magnetic nano-amorphous-iron-oxide-based drug delivery system with dual therapeutic mechanisms	3
Water-resistant and stretchable conductive ionic hydrogel fibers reinforced by carboxymethyl cellulose	3
Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical	3
Validation of broadband infrared normalization in sum-frequency generation vibrational spectroscopy through simultaneous chiral terms on α-quartz crystal	3
A quantum wavepacket study of state-to-state photodissociation dynamics of HOBr/DOBr	3
Experimental consideration of two-dimensional Fourier transform spectroscopy	3
Concentration-dependent influence of silver nanoparticles on amyloid fibrillation kinetics of hen egg-white lysozyme	3
Advanced techniques for quantum-state specific reaction dynamics of gas phase metal atoms	3
Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential	3
Marcus’ electron transfer rate revisited via a Rice-Ramsperger-Kassel-Marcus analogue: A unified formalism for linear and nonlinear solvation scenarios	3
Designer Mg−Mg and Zn−Zn single bonds facilitated by double aromaticity in the M2B7− (M=Mg, Zn) clusters	3
Improving interfacial electrochemistry of LiNi0.5Mn1.5O4 cathode coated by Mn3O4	3
Concurrently increasing specific energy and suppressing self-discharge of electrochemical capacitors by complexing carbon nanotubes with redox active units-containing charged copolymers	3
Vacuum ultraviolet photodissociation dynamics of N2O+hv→N2(X1Σg+)+O(1S) in the short wavelength tail of D1Σ+ band	3
Theoretical analysis of an anion-πcomplex: I−·C6F6	3
Infrared spectroscopy of CO2 transformation by group III metal monoxide cations	3
One-pot synthesis of tetraarylpyrrolo[3,2-b]pyrrole dopant-free hole-transport materials for inverted perovskite solar cells	3
Influence of molecular stacking pattern on excited state dynamics of copper phthalocyanine films	2
Change point detection and trend analysis for time series	2
Nucleation mechanism of iron in an external magnetic field	2
Aggregation-induced emission with large redshift in 2,7-diphenyl-fluorenone: Reality or artifact?	2
Coarse-grained free-energy simulations of conformational state transitions in an adenosine 5′-triphosphate-binding cassette exporter	2
Regulation of excited-state intramolecular proton transfer process and photophysical properties for benzoxazole isothiocyanate fluorescent dyes by changing atomic electronegativity	2
Electrosynthesis of highly efficient WO3-x/graphene (photo-)electrocatalyst by two-electrode electrolysis system for oxygen evolution reaction	2
Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator	2
Impact of borate on structure of antifreeze glycoproteins	2
Dynamics studies of diglycine scattering from highly oriented pyrolytic graphite	2
Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions	2
Ring polymer molecular dynamics of the C(1D)+H2 reaction on the most recent potential energy surfaces	2
Relative molecular orientations in organic optoelectronic films probed via polarization-selected UV/IR mixed frequency ultrafast spectroscopy	2
Rate coefficients and kinetic isotope effects of Cl+XCl→XCl+Cl (X=H, D, Mu) reactions from ring polymer molecular dynamics	2
Activation of single atom alloys towards alkyl C–H bond: A theoretical study	2
Evaluating first-order molecular properties of delocalized ionic or excited states in molecular aggregates by renormalized excitonic method	2
Surface synergistic protections on red phosphorus anode material by poly(3,4-ethylenedioxythiophene) coating and electrolyte strategy in sodium ion batteries	2
Selective mechanism of inhibitors to two bromodomains of BRD4 revealed by multiple replica molecular dynamics simulations and free energy analyses	2
Theoretical investigation on QSAR of (2-Methyl-3-biphenylyl) methanol analogs as PD-L1 inhibitor	2
Ionization and dissociation of benzene and aniline under deep ultraviolet laser irradiation	2
Thermochromism of 1,4-bis[2-(4-pyridyl)ethenyl]-benzene derivatives	2
High-accurate transparent boundary conditions for time-dependent quantum wave packet method	2
Generalized energy-based fragmentation approach for accurate binding energies and Raman spectra of methane hydrate clusters	2
Accurate quantum dynamics of the simplest isomerization system involving double-H transfer	2
Carrier recombination of organic-inorganic 3D halide perovskite single crystals	2
Insights into syngas to methanol conversion on Cr2O3 oxide from first-principles-based microkinetic simulations	2
Amorphous Fe nanoclusters embedded inside balloon-like N-doped hollow carbon for efficient electrocatalytic oxygen reduction	2
Effects of vibrational and rotational excitations on dissociative chemisorption dynamics of N2 on Fe(111)	2
Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics	2
Enhanced crystal quality of perovskite via protonated graphitic carbon nitride added in carbon-based perovskite solar cells	2
Free energy level correction by Monte Carlo resampling with weighted histogram analysis method	2
Dimension-controllable and photo-responsive supramolecular organic framworks through cucurbit[8]uril-based self-assembly	2
Ab initio molecular dynamics study of adsorption of hydroxyl groups on graphene surface	2
Computational characterization of nanosystems	2
Direct and indirect excitons in two-dimensional covalent organic frameworks	2
Unbiased fuzzy global optimization of Morse clusters with short-range potential for N ≤ 400	2
Physical properties of Si2Ge and SiGe2 in hexagonal symmetry: First-principles calculations	2
Highly sensitive flexible pressure sensors based on graphene/graphene scrolls multilayer hybrid films	2
Hydrogen-assisted C-C coupling on reaction of CuC3H−Cluster anion with CO	2
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface	2
Solvent dependence of photophysical and photochemical behaviors of thioxanthen-9-one	2
Kinetics study on reaction between dihydroartemisinic acid and singlet oxygen: An essential step to photochemical synthesis of artemisinin	2
Non-enzymatic glucose sensor based on porous foam Au/MXene nanocomposites	2
Extensive numerical tests of leapfrog integrator in middle thermostat scheme in molecular simulations	2
Differential cross sections and collision-induced rotational alignment in inelastic scattering of NO(X) by Xe	2
Imaging reaction dynamics of Y+SO2	2
K-means find density peaks in molecular conformation clustering	2
A new experimental method for investigations on microstructure of liquid-vapor interface	2
Photodynamics of methyl-vinyl Criegee intermediate: Different conical intersections govern the fates of syn/anti configurations	2