OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Physical Chemistry A is 37. 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 2020-04-01 to 2024-04-01.)

Article	Citations
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules	109
Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models	107
Stiff-PINN: Physics-Informed Neural Network for Stiff Chemical Kinetics	101
How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments	75
Autonomous Discovery of Unknown Reaction Pathways from Data by Chemical Reaction Neural Network	61
A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra	60
An Aromatic Universe–A Physical Chemistry Perspective	60
Why and When Is Electrophilicity Minimized? New Theorems and Guiding Rules	54
Theoretical Characterizations of TADF Materials: Roles of ΔG and the Singlet–Triplet Excited States Interconversion	52
First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride	51
Machine Learning for Absorption Cross Sections	50
Aromatics and Cyclic Molecules in Molecular Clouds: A New Dimension of Interstellar Organic Chemistry	50
Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset	50
Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches	50
Exact Solution of Kinetic Analysis for Thermally Activated Delayed Fluorescence Materials	48
Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size	48
Bayesian Machine Learning Approach to the Quantification of Uncertainties on Ab Initio Potential Energy Surfaces	47
Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electr	46
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods	45
On the Rate Constant for NH₂+HO₂ and Third-Body Collision Efficiencies for NH₂+H(+M) and NH₂+NH₂(+M)	44
Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics	44
Ground State Energy Functional with Hartree–Fock Efficiency and Chemical Accuracy	42
Molecular and Spectroscopic Insights of a Choline Chloride Based Therapeutic Deep Eutectic Solvent	42
Solvent-Regulated Fluorimetric Differentiation of Al³⁺ and Zn²⁺ Using an AIE-Active Single Sensor	41
Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting	41

Observing Hot Spot Formation in Individual Explosive Crystals Under Shock Compression	40
Wide-Field Fluorescence Lifetime Imaging of Single Molecules	40
Accurate Global Potential Energy Surfaces for the H + CH₃OH Reaction by Neural Network Fitting with Permutation Invariance	40
Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX)	40
Bond Dissociation Energy of Peroxides Revisited	39
Twisted Intramolecular Charge Transfer (TICT) Controlled by Dimerization: An Overlooked Piece of the TICT Puzzle	39
On the Accuracy of the Direct Method to Calculate pK_a from Electronic Structure Calculations	39
Multifidelity Statistical Machine Learning for Molecular Crystal Structure Prediction	38
Water–Air Interfaces as Environments to Address the Water Paradox in Prebiotic Chemistry: A Physical Chemistry Perspective	38
Exhaustive Product Analysis of Three Benzene Discharges by Microwave Spectroscopy	38
Machine-Learning Assisted Screening of Energetic Materials	37
Sensing Mechanism of a Fluorescent Probe for Cysteine: Photoinduced Electron Transfer and Invalidity of Excited-State Intramolecular Proton Transfer	37