OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Chemical Physics is 43. 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
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package	653
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method	403
Perspective on integrating machine learning into computational chemistry and materials science	125
Coarse graining molecular dynamics with graph neural networks	111
An improved chain of spheres for exchange algorithm	108
Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe2O3	101
DeePMD-kit v2: A software package for deep potential models	97
Δ -machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory	97
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations	92
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications	91
Intermolecular interactions in optical cavities: An ab initio QED study	88
Operator learning for predicting multiscale bubble growth dynamics	85
Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime	81
A deep potential model with long-range electrostatic interactions	78
State predictive information bottleneck	72
When do short-range atomistic machine-learning models fall short?	69
Inertial self-propelled particles	67
Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors	66
A symmetry-orientated divide-and-conquer method for crystal structure prediction	64
Uncertainty estimation for molecular dynamics and sampling	61
Multi-scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation	59
Phase separation vs aggregation behavior for model disordered proteins	58
Multiple spin–phonon relaxation pathways in a Kramer single-ion magnet	58
Low communication high performance ab initio density matrix renormalization group algorithms	57
An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory	56

Deep eutectic solvents—The vital link between ionic liquids and ionic solutions	53
A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations	52
Negligible rate enhancement from reported cooperative vibrational strong coupling catalysis	51
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+	51
Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations	50
Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory	50
A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity	49
Multiscale modeling of genome organization with maximum entropy optimization	48
A new method to improve the numerical stability of the hierarchical equations of motion for discrete harmonic oscillator modes	48
Requirements for an accurate dispersion-corrected density functional	48
Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors	46
Low-energy quasilocalized excitations in structural glasses	46
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability	45
Theory of vibrational polariton chemistry in the collective coupling regime	45
Core level photoelectron spectroscopy of heterogeneous reactions at liquid–vapor interfaces: Current status, challenges, and prospects	45
Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption	45
Quantum computation of dominant products in lithium–sulfur batteries	45
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy	44
Hybrid methods for combined experimental and computational determination of protein structure	43
Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50	43
Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics	43
Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space	43