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 2020-05-01 to 2024-05-01.)

Article	Citations
Activation of dinitrogen by gas-phase species	28
Infrared spectroscopy of neutral clusters based on a vacuum ultraviolet free electron laser	16
NH2-MIL-53(Al) for simultaneous removal and detection of fluoride anions	14
Recent implementations in LASP 3.0: Global neural network potential with multiple elements and better long-range description	13
Efficient selection of linearly independent atomic features for accurate machine learning potentials	12
New energy-based decoherence correction approaches for trajectory surface hopping	11
MLIMC: Machine learning-based implicit-solvent Monte Carlo	11
KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set	10
Simulation study of passive rod diffusion in active bath: Nonmonotonic length dependence and abnormal translation-rotation coupling	10
Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations	10
Machine-learning adsorption on binary alloy surfaces for catalyst screening	10
Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts	9
Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2	9
Theoretical aspects on doped-zirconia for solid oxide fuel cells: From structure to conductivity	9
Long chain fatty acid affects excited state branching in bilirubin-human serum protein Complex	9
Doping copper ions in a metal-organic framework (UiO-66-NH2): Location effect examined by ultrafast spectroscopy	9
Emergent swarming states in active particles system with opposite anisotropic interactions	8
Halogen-driven bandgap opening in graphdiyne for overall photocatalytic water splitting	8
Generalized quantum master equation: A tutorial review and recent advances	8
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
Tuning structural, electronic, and magnetic properties of black-AsP monolayer by adatom adsorptions: A first principles study	8
Sum frequency generation vibrational spectra of perovskite nanocrystals at the single-nanocrystal and ensemble levels	7
Ultrafast decay dynamics of N-ethylpyrrole excited to the S1 electronic state: A femtosecond time-resolved photoelectron imaging study	7
Low-bias conductance mechanism of diarylethene isomers: A first-principle study	7
A three-dimensional velocity-map imaging setup designed for crossed ion-molecule scattering studies	7

Effect of solvent polarity on excited-state double proton transfer process of 1,5-dihydroxyanthraquinone	7
Adiabatic potential energy surfaces and photodissociation mechanisms for highly excited states of H2O	7
Fabrication of PdSe2/GaAs heterojunction for sensitive near-infrared photovoltaic detector and image sensor application	7
Bias-polarity dependent electroluminescence from a single platinum phthalocyanine molecule	7
Coherent vibrational dynamics of [Au25(SR)18]- nanoclusters	6
Electrochemical CO2 reduction on Pd-modified Cu foil	6
Photodissociation dynamics of CS2 near 204 nm: The S(3PJ)+CS(X1Σ+) channels	6
Film thickness and surface plasmon tune the contribution of SFG signals from buried interface and air surface	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
Adiabatic terminator for fermionic hierarchical equations of motion	6
Flexible planar micro-supercapacitors based on carbon nanotubes	6
Three-dimensional diabatic potential energy surfaces of thiophenol with neural networks	6
Effects of intermolecular interactions on luminescence property in organic molecules	6
Fast fabrication and judgement of tip-enhanced Raman spectroscopy-active tips	6
Mode-specific quantum dynamics study of OH + H2S → H2O + SH reaction	6
Ultrafast electron transfer in all-small-molecule photovoltaic blends promoted by intermolecular interactions in cyanided donors	6
The role of ultraviolet photons in circumstellar astrochemistry	6
Ultrafast decay dynamics of 2-hydroxypyridine excited to S1 electronic state	6
Click-formed polymer gels with aggregation-induced emission and dual stimuli-responsive behaviors	6
Identifying diffusion limiting current to unravel the intrinsic kinetics of electrode reactions affected by mass transfer at rotating disk electrode	6
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
Interpretation of adiabatic and diabatic populations from trajectories of branching corrected surface hopping	5
Direct observation of singlet ππ∗ and nπ* equilibrium state in 2-amino-1,3,5-triazine solution	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
Catalytic pyrolysis of biodiesel surrogate over HZSM-5 zeolite catalyst	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
Systematical study on photodissociation dynamics of BrCN from 225 nm to 260 nm	5
Lattice dynamics and electronic properties of Heusler alloys Li2AlX (X=Ga, In): A comparison study	5
One-pot synthesis of tetraarylpyrrolo[3,2-b]pyrrole dopant-free hole-transport materials for inverted perovskite solar cells	5
Thermal oxidative degradation and ageing performance of silicone rubber filled with attapulgite	5
Microbial electrolysis cells for hydrogen production	5
Crystallographic and morphological sensitivity of N2 activation over ruthenium	5
Bacterial cellulose templated p-Co₃O₄/n-ZnO nanocomposite with excellent VOCs response performance	5
The hierarchical stochastic schrödinger equations: Theory and applications	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
Dynamic simulation on surface hydration and dehydration of monoclinic zirconia	4
Selective mechanism of inhibitors to two bromodomains of BRD4 revealed by multiple replica molecular dynamics simulations and free energy analyses	4
Improving interfacial electrochemistry of LiNi0.5Mn1.5O4 cathode coated by Mn3O4	4
Theoretical analysis of an anion-πcomplex: I−·C6F6	4
Theoretical study on organic photovoltaic heterojunction FTAZ/IDCIC	4
Fabrication of SERS-active Au@Au@Ag double shell nanoparticles for low-abundance pigment detection	4
Vacuum ultraviolet photodissociation dynamics of OCS via the F Rydberg state: The S(3PJ = 2, 1, 0) product channels	4
Dissociative electron attachment to carbon dioxide	4
Super-exchange and exchange-enhanced reactivity in Fe4S4-mediated activation of SAM by radical SAM enzymes	4
Accurate quantum dynamics of the simplest isomerization system involving double-H transfer	4
Large-scale synthesis of porous Bi2O3 with oxygen vacancies for efficient photodegradation of methylene blue	4

Unveiling defect-mediated carrier dynamics in few-layer MoS2 prepared by ion exchange method via ultrafast Vis-NIR-MIR spectroscopy	4
Magnetic solid-phase extraction of phthalate esters from environmental water samples using fibrous phenyl-functionalized Fe3O4@SiO2@KCC-1	4
NeuDATool: An open source neutron data analysis tools, supporting GPU hardware acceleration, and across-computer cluster nodes parallel	4
Path integral Liouville dynamics simulations of vibrational spectra of formaldehyde and hydrogen peroxide	4
15 N/14N isotopic exchange in the dissociative adsorption of N2 on tantalum nitride cluster anions Ta3N3−	4
Vacuum ultraviolet photodissociation dynamics of N2O+hv→N2(X1Σg+)+O(1S) in the short wavelength tail of D1Σ+ band	4
Scanning Raman picoscopy: Ångström-resolved tip-enhanced Raman spectromicroscopy	4
Advanced techniques for quantum-state specific reaction dynamics of gas phase metal atoms	4
Magnetic nano-amorphous-iron-oxide-based drug delivery system with dual therapeutic mechanisms	3
Photo-induced ultrafast electron dynamics in anatase and rutile TiO2: Effects of electron-phonon interaction	3
Detection of radiocarbon dioxide with double-resonance absorption spectroscopy	3
Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical	3
Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential	3
Validation of broadband infrared normalization in sum-frequency generation vibrational spectroscopy through simultaneous chiral terms on α-quartz crystal	3
Experimental consideration of two-dimensional Fourier transform spectroscopy	3
Computational characterization of nanosystems	3
Designer Mg−Mg and Zn−Zn single bonds facilitated by double aromaticity in the M2B7− (M=Mg, Zn) clusters	3
Influence of molecular stacking pattern on excited state dynamics of copper phthalocyanine films	3
Marcus’ electron transfer rate revisited via a Rice-Ramsperger-Kassel-Marcus analogue: A unified formalism for linear and nonlinear solvation scenarios	3
Concurrently increasing specific energy and suppressing self-discharge of electrochemical capacitors by complexing carbon nanotubes with redox active units-containing charged copolymers	3
Electrosynthesis of highly efficient WO3-x/graphene (photo-)electrocatalyst by two-electrode electrolysis system for oxygen evolution reaction	3
Concentration-dependent influence of silver nanoparticles on amyloid fibrillation kinetics of hen egg-white lysozyme	3
Water-resistant and stretchable conductive ionic hydrogel fibers reinforced by carboxymethyl cellulose	3
Multi-domain high-resolution platform for integrated spectroscopy and microscopy characterizations	3
A slow and clean fluorine atom beam source based on ultraviolet laser photolysis	3
Crystallographic groups prediction from chemical composition via deep learning	3
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface	3
Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer	3
Impact of channel length and width for charge transportation of graphene field effect transistor	3
Product vibrational state distributions of F+CH3OH reaction on full-dimensional accurate potential energy surface	2
Dimension-controllable and photo-responsive supramolecular organic framworks through cucurbit[8]uril-based self-assembly	2
Temperature-programmed desorption spectrometer combining minimum gas load, fast substrate replacement, and comprehensive temperature control	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
Nucleation mechanism of iron in an external magnetic field	2
Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine	2
Hydrogen-assisted C-C coupling on reaction of CuC3H−Cluster anion with CO	2
Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator	2
Non-enzymatic glucose sensor based on porous foam Au/MXene nanocomposites	2
Effects of vibrational and rotational excitations on dissociative chemisorption dynamics of N2 on Fe(111)	2
Insights into interface mechanism of three typical antibiotics onto the graphene oxide/chitosan composite: Experimental and theoretical investigation	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
Extensive numerical tests of leapfrog integrator in middle thermostat scheme in molecular simulations	2
Activation of single atom alloys towards alkyl C–H bond: A theoretical study	2
A new experimental method for investigations on microstructure of liquid-vapor interface	2
Change point detection and trend analysis for time series	2
Mode specificity dynamics of prototypical multi-channel H+CH3OH reaction on globally accurate potential energy surface	2
Quasi-classical trajectory investigation of H + SO2 → OH + SO reaction on full-dimensional accurate potential energy surface	2
Effects of soluble ions on hydration of calcined flue gas desulphurization gypsum	2
Ab initio molecular dynamics study of adsorption of hydroxyl groups on graphene surface	2
Aggregation-induced emission with large redshift in 2,7-diphenyl-fluorenone: Reality or artifact?	2
Excited-state double proton transfer of 1,8-dihydroxy-2-naphthaldehyde: A MS-CASPT2//CASSCF study	2
Highly sensitive flexible pressure sensors based on graphene/graphene scrolls multilayer hybrid films	2
Insights into syngas to methanol conversion on Cr2O3 oxide from first-principles-based microkinetic simulations	2
Solvent dependence of photophysical and photochemical behaviors of thioxanthen-9-one	2
Identifying intermediates of oxygen reduction reaction on nitrogen-doped fullerene by high-resolution tip-enhanced Raman scattering	2
Relative molecular orientations in organic optoelectronic films probed via polarization-selected UV/IR mixed frequency ultrafast spectroscopy	2
Excited state trap in erbium doped borate glass	2
Quantum dynamics study of OH−+CH3I reaction: Reaction probability, integral cross section, and energy efficacy	2
Ring polymer molecular dynamics of the C(1D)+H2 reaction on the most recent potential energy surfaces	2
Surface synergistic protections on red phosphorus anode material by poly(3,4-ethylenedioxythiophene) coating and electrolyte strategy in sodium ion batteries	2
Evaluating first-order molecular properties of delocalized ionic or excited states in molecular aggregates by renormalized excitonic method	2
Photodynamics of methyl-vinyl Criegee intermediate: Different conical intersections govern the fates of syn/anti configurations	2
Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics	2
Theoretical investigation on QSAR of (2-Methyl-3-biphenylyl) methanol analogs as PD-L1 inhibitor	2
Coarse-grained free-energy simulations of conformational state transitions in an adenosine 5′-triphosphate-binding cassette exporter	2
Direct and indirect excitons in two-dimensional covalent organic frameworks	2
Thermochromism of 1,4-bis[2-(4-pyridyl)ethenyl]-benzene derivatives	2
Ionization and dissociation of benzene and aniline under deep ultraviolet laser irradiation	2
Regulation of excited-state intramolecular proton transfer process and photophysical properties for benzoxazole isothiocyanate fluorescent dyes by changing atomic electronegativity	2
Generalized energy-based fragmentation approach for accurate binding energies and Raman spectra of methane hydrate clusters	2
Impact of borate on structure of antifreeze glycoproteins	2
Seaweed-derived hierarchically porous carbon for highly efficient removal of tetracycline	2
Enhanced crystal quality of perovskite via protonated graphitic carbon nitride added in carbon-based perovskite solar cells	2
Amorphous Fe nanoclusters embedded inside balloon-like N-doped hollow carbon for efficient electrocatalytic oxygen reduction	2
Probing effect of solvation on photoexcited quadrupolar donor-acceptor-donor molecule via ultrafast Raman spectroscopy	2
Rate coefficients and kinetic isotope effects of Cl+XCl→XCl+Cl (X=H, D, Mu) reactions from ring polymer molecular dynamics	2
K-means find density peaks in molecular conformation clustering	2