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 2020-11-01 to 2024-11-01.)

Article	Citations
Infrared spectroscopy of neutral clusters based on a vacuum ultraviolet free electron laser	16
Recent implementations in LASP 3.0: Global neural network potential with multiple elements and better long-range description	16
NH2-MIL-53(Al) for simultaneous removal and detection of fluoride anions	15
Efficient selection of linearly independent atomic features for accurate machine learning potentials	13
MLIMC: Machine learning-based implicit-solvent Monte Carlo	11
Generalized quantum master equation: A tutorial review and recent advances	11
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
Long chain fatty acid affects excited state branching in bilirubin-human serum protein Complex	10
Theoretical aspects on doped-zirconia for solid oxide fuel cells: From structure to conductivity	10
KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set	10
Three-dimensional diabatic potential energy surfaces of thiophenol with neural networks	9
Adiabatic terminator for fermionic hierarchical equations of motion	9
Bias-polarity dependent electroluminescence from a single platinum phthalocyanine molecule	9
Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2	9
Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts	9
Halogen-driven bandgap opening in graphdiyne for overall photocatalytic water splitting	9
A three-dimensional velocity-map imaging setup designed for crossed ion-molecule scattering studies	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	9
Adiabatic potential energy surfaces and photodissociation mechanisms for highly excited states of H2O	9
Fabrication of PdSe2/GaAs heterojunction for sensitive near-infrared photovoltaic detector and image sensor application	8
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	8
Emergent swarming states in active particles system with opposite anisotropic interactions	8
Identifying diffusion limiting current to unravel the intrinsic kinetics of electrode reactions affected by mass transfer at rotating disk electrode	8

Effect of solvent polarity on excited-state double proton transfer process of 1,5-dihydroxyanthraquinone	8
High resolution laser excitation spectra and Franck-Condon factors of A2Π−X2Σ+ electronic transition of MgF	7
Fast fabrication and judgement of tip-enhanced Raman spectroscopy-active tips	7
The hierarchical stochastic schrödinger equations: Theory and applications	7
Low-bias conductance mechanism of diarylethene isomers: A first-principle study	7
Photodissociation dynamics of CS2 near 204 nm: The S(3PJ)+CS(X1Σ+) channels	7
Interpretation of adiabatic and diabatic populations from trajectories of branching corrected surface hopping	7
Ultrafast decay dynamics of N-ethylpyrrole excited to the S1 electronic state: A femtosecond time-resolved photoelectron imaging study	7
Effects of intermolecular interactions on luminescence property in organic molecules	7
Sum frequency generation vibrational spectra of perovskite nanocrystals at the single-nanocrystal and ensemble levels	7
Coherent vibrational dynamics of [Au25(SR)18]- nanoclusters	7
Theoretical study on organic photovoltaic heterojunction FTAZ/IDCIC	7
Flexible planar micro-supercapacitors based on carbon nanotubes	6
Photo-induced ultrafast electron dynamics in anatase and rutile TiO2: Effects of electron-phonon interaction	6
GW/BSE nonadiabatic dynamics simulations on excited-state relaxation processes of zinc phthalocyanine-fullerene dyads: Roles of bridging chemical bonds	6
Direct observation of singlet ππ∗ and nπ* equilibrium state in 2-amino-1,3,5-triazine solution	6
The role of ultraviolet photons in circumstellar astrochemistry	6
Ultrafast decay dynamics of 2-hydroxypyridine excited to S1 electronic state	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
Dynamic simulation on surface hydration and dehydration of monoclinic zirconia	6
Click-formed polymer gels with aggregation-induced emission and dual stimuli-responsive behaviors	6
Systematical study on photodissociation dynamics of BrCN from 225 nm to 260 nm	6
Lattice dynamics and electronic properties of Heusler alloys Li2AlX (X=Ga, In): A comparison study	6
Crystallographic and morphological sensitivity of N2 activation over ruthenium	5
Accurate quantum dynamics of the simplest isomerization system involving double-H transfer	5
Fabrication of SERS-active Au@Au@Ag double shell nanoparticles for low-abundance pigment detection	5
Alternative role of motif B in template dependent polymerase inhibition	5
Photocatalytic performance and mechanism study of high specific area TiO2 combined with g-C3N4	5
A new experimental method for investigations on microstructure of liquid-vapor interface	5
Wavelength dependent photodissociation of OCS via F 31Π Rydberg state: CO(X1Σ+)+S(1D2) product channel	5
Scanning Raman picoscopy: Ångström-resolved tip-enhanced Raman spectromicroscopy	5
One-pot synthesis of tetraarylpyrrolo[3,2-b]pyrrole dopant-free hole-transport materials for inverted perovskite solar cells	5
NeuDATool: An open source neutron data analysis tools, supporting GPU hardware acceleration, and across-computer cluster nodes parallel	5
Rate coefficients of roaming reaction H+MgH using ring polymer molecular dynamics	5
Super-exchange and exchange-enhanced reactivity in Fe4S4-mediated activation of SAM by radical SAM enzymes	5
Advanced techniques for quantum-state specific reaction dynamics of gas phase metal atoms	5
Thermal oxidative degradation and ageing performance of silicone rubber filled with attapulgite	5
Catalytic pyrolysis of biodiesel surrogate over HZSM-5 zeolite catalyst	5
Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer	4
Quantum dynamics study of OH−+CH3I reaction: Reaction probability, integral cross section, and energy efficacy	4
Vacuum ultraviolet photodissociation dynamics of OCS via the F Rydberg state: The S(3PJ = 2, 1, 0) product channels	4
Ring polymer molecular dynamics of the C(1D)+H2 reaction on the most recent potential energy surfaces	4
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface	4
Concentration-dependent influence of silver nanoparticles on amyloid fibrillation kinetics of hen egg-white lysozyme	4
Magnetic solid-phase extraction of phthalate esters from environmental water samples using fibrous phenyl-functionalized Fe3O4@SiO2@KCC-1	4
Selective mechanism of inhibitors to two bromodomains of BRD4 revealed by multiple replica molecular dynamics simulations and free energy analyses	4
Vacuum ultraviolet photodissociation dynamics of N2O+hv→N2(X1Σg+)+O(1S) in the short wavelength tail of D1Σ+ band	4
Photodissociation dynamics of H2S+ near 325 nm	4
Detection of radiocarbon dioxide with double-resonance absorption spectroscopy	4

DFT studies of CO reaction behavior on α-Fe2O3(001) oxygen-vacancy surface in chemical looping reforming	4
15 N/14N isotopic exchange in the dissociative adsorption of N2 on tantalum nitride cluster anions Ta3N3−	4
Generalized energy-based fragmentation approach for accurate binding energies and Raman spectra of methane hydrate clusters	3
Modulation of electronic states in bimetallic-doped nitrogen-carbon based nanoparticles for enhanced oxygen reduction kinetics	3
Computational characterization of nanosystems	3
Change point detection and trend analysis for time series	3
Crystallographic groups prediction from chemical composition via deep learning	3
A slow and clean fluorine atom beam source based on ultraviolet laser photolysis	3
Six-dimensional state-to-state quantum dynamics of H2/D2 scattering from Cu(100): Validity of site-averaging model	3
Electrosynthesis of highly efficient WO3-x/graphene (photo-)electrocatalyst by two-electrode electrolysis system for oxygen evolution reaction	3
Validation of broadband infrared normalization in sum-frequency generation vibrational spectroscopy through simultaneous chiral terms on α-quartz crystal	3
Seaweed-derived hierarchically porous carbon for highly efficient removal of tetracycline	3
Impact of channel length and width for charge transportation of graphene field effect transistor	3
Surface synergistic protections on red phosphorus anode material by poly(3,4-ethylenedioxythiophene) coating and electrolyte strategy in sodium ion batteries	3
Multi-domain high-resolution platform for integrated spectroscopy and microscopy characterizations	3
Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential	3
Concurrently increasing specific energy and suppressing self-discharge of electrochemical capacitors by complexing carbon nanotubes with redox active units-containing charged copolymers	3
Physical properties of Si2Ge and SiGe2 in hexagonal symmetry: First-principles calculations	3
Electron affinities in the periodic table and an example for As	3
Solvent dependence of photophysical and photochemical behaviors of thioxanthen-9-one	3
Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions	3
K-means find density peaks in molecular conformation clustering	3
Aggregation-induced emission with large redshift in 2,7-diphenyl-fluorenone: Reality or artifact?	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
Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical	3
Selective preparation of light olefins from cellulose-derived fermentation intermediates	3
Ab initio molecular dynamics study of adsorption of hydroxyl groups on graphene surface	2
Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator	2
Anion photoelectron spectroscopy and density functional theory studies of AuCn−/0 (n=3−8): Odd-even alternation in electron binding energies and structures	2
Ab initio molecular dynamics simulation of liquid water with fragment-based quantum mechanical approach under periodic boundary conditions	2
Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics	2
Ultrafast intrinsic excited state localization m 2D layered As2S3 by interlayer bond formation	2
Product vibrational state distributions of F+CH3OH reaction on full-dimensional accurate potential energy surface	2
Probing effect of solvation on photoexcited quadrupolar donor-acceptor-donor molecule via ultrafast Raman spectroscopy	2
A fitting program for structural determination of molecular clusters from rotational spectroscopy	2
Accelerated interfacial charge transfer in Br-gradient MAPbI3-xBrx perovskite thin films	2
Insights into interface mechanism of three typical antibiotics onto the graphene oxide/chitosan composite: Experimental and theoretical investigation	2
Thermochromism of 1,4-bis[2-(4-pyridyl)ethenyl]-benzene derivatives	2
Energy transfer dynamics between carbon quantum dots and molybdenum disulfide revealed by transient absorption spectroscopy	2
Temperature-programmed desorption spectrometer combining minimum gas load, fast substrate replacement, and comprehensive temperature control	2
Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine	2
Non-enzymatic glucose sensor based on porous foam Au/MXene nanocomposites	2
Optoelectronic properties of ultra-wide-bandgap semiconductor NaYO2: A first-principles study	2
Promoting effect of Co(OH)2 for supported Pt nanocatalysts toward catalytic hydrolysis of ammonia borane	2
The role of hydrogen bond in catalytic triad of serine proteases	2
Identifying intermediates of oxygen reduction reaction on nitrogen-doped fullerene by high-resolution tip-enhanced Raman scattering	2
Excited state trap in erbium doped borate glass	2
Relative molecular orientations in organic optoelectronic films probed via polarization-selected UV/IR mixed frequency ultrafast spectroscopy	2
Mode specificity dynamics of prototypical multi-channel H+CH3OH reaction on globally accurate potential energy surface	2
Activation of single atom alloys towards alkyl C–H bond: A theoretical study	2
Rate coefficients and kinetic isotope effects of Cl+XCl→XCl+Cl (X=H, D, Mu) reactions from ring polymer molecular dynamics	2
Quasi-classical trajectory investigation of H + SO2 → OH + SO reaction on full-dimensional accurate potential energy surface	2
Ion-neutral photofragment coincidence imaging of photodissociation dynamics of ionic species	2
Coarse-grained free-energy simulations of conformational state transitions in an adenosine 5′-triphosphate-binding cassette exporter	2
Kinetic evidence for methanol trimer assisted proton transfer: Transient absorption study on excited triplet state of 4-hydroxy-4′-nitrobiphenyl	2
Nucleation mechanism of iron in an external magnetic field	2
Regulation of excited-state intramolecular proton transfer process and photophysical properties for benzoxazole isothiocyanate fluorescent dyes by changing atomic electronegativity	2
Impact of borate on structure of antifreeze glycoproteins	2
Insights into syngas to methanol conversion on Cr2O3 oxide from first-principles-based microkinetic simulations	2
C2-Si: A novel silicon allotrope in monoclinic phase	2
Water-resistant and stretchable conductive ionic hydrogel fibers reinforced by carboxymethyl cellulose	2
Effects of vibrational and rotational excitations on dissociative chemisorption dynamics of N2 on Fe(111)	2
Amorphous Fe nanoclusters embedded inside balloon-like N-doped hollow carbon for efficient electrocatalytic oxygen reduction	2
Enhanced crystal quality of perovskite via protonated graphitic carbon nitride added in carbon-based perovskite solar cells	2
Extensive numerical tests of leapfrog integrator in middle thermostat scheme in molecular simulations	2
Dimension-controllable and photo-responsive supramolecular organic framworks through cucurbit[8]uril-based self-assembly	2
Delocalized π36 bond in OX2 (X=halogen) molecules	2
Unbiased fuzzy global optimization of Morse clusters with short-range potential for N ≤ 400	2
Evaluating first-order molecular properties of delocalized ionic or excited states in molecular aggregates by renormalized excitonic method	2
Systematic study on CsSnBr3 perovskite microcrystals: Chemical vapor deposition growth, structure, stability and optical properties	2
Excited-state double proton transfer of 1,8-dihydroxy-2-naphthaldehyde: A MS-CASPT2//CASSCF study	2