OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Physical Chemistry A is 36. 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 2020-09-01 to 2024-09-01.)

Article	Citations
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules	140
Stiff-PINN: Physics-Informed Neural Network for Stiff Chemical Kinetics	127
How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments	95
An Aromatic Universe–A Physical Chemistry Perspective	74
Autonomous Discovery of Unknown Reaction Pathways from Data by Chemical Reaction Neural Network	71
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	69
First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride	65
Exact Solution of Kinetic Analysis for Thermally Activated Delayed Fluorescence Materials	63
Why and When Is Electrophilicity Minimized? New Theorems and Guiding Rules	58
Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset	58
Theoretical Characterizations of TADF Materials: Roles of ΔG and the Singlet–Triplet Excited States Interconversion	57
On the Rate Constant for NH₂+HO₂ and Third-Body Collision Efficiencies for NH₂+H(+M) and NH₂+NH₂(+M)	56
Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size	56
Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches	56
Aromatics and Cyclic Molecules in Molecular Clouds: A New Dimension of Interstellar Organic Chemistry	55
Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electr	54
Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics	53
Twisted Intramolecular Charge Transfer (TICT) Controlled by Dimerization: An Overlooked Piece of the TICT Puzzle	53
Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting	52
On the Accuracy of the Direct Method to Calculate pK_a from Electronic Structure Calculations	50
Solvent-Regulated Fluorimetric Differentiation of Al³⁺ and Zn²⁺ Using an AIE-Active Single Sensor	47
Water–Air Interfaces as Environments to Address the Water Paradox in Prebiotic Chemistry: A Physical Chemistry Perspective	47
Machine Learning Interatomic Potentials and Long-Range Physics	44
F12-TZ-cCR: A Methodology for Faster and Still Highly Accurate Quartic Force Fields	42
Multifidelity Statistical Machine Learning for Molecular Crystal Structure Prediction	42

Lattice Thermal Conductivity Prediction Using Symbolic Regression and Machine Learning	41
Diabatic States of Molecules	41
Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX)	40
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices	39
How Do Electrostatic Perturbations of the Protein Affect the Bifurcation Pathways of Substrate Hydroxylation versus Desaturation in the Nonheme Iron-Dependent Viomycin Biosynthesis Enzyme?	39
Machine Learning K-Means Clustering Algorithm for Interpolative Separable Density Fitting to Accelerate Hybrid Functional Calculations with Numerical Atomic Orbitals	38
The Bond Dissociation Energy of the N–O Bond	37
Role of Charge Transfer in Halogen Bonding	36
Reactivity Dynamics	36
Adsorption Mechanism of Methylene Blue by Graphene Oxide-Shielded Mg–Al-Layered Double Hydroxide From Synthetic Wastewater	36
The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena	36
Data-Inspired and Physics-Driven Model Reduction for Dissociation: Application to the O₂ + O System	36