OOIR: Observatory of International Research

Papers

(The H4-Index of Wiley Interdisciplinary Reviews-Computational Molecular Science is 30. 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 update: The ORCA program system—Version 5.0	1781
Gaussian accelerated molecular dynamics: Principles and applications	156
Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity	148
A review of molecular representation in the age of machine learning	118
Generative models for molecular discovery: Recent advances and challenges	109
QUESTDB: A database of highly accurate excitation energies for the electronic structure community	102
Dielectric continuum methods for quantum chemistry	101
Two decades of Martini: Better beads, broader scope	90
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation	74
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling	74
Modeling of the spectroscopy of core electrons with density functional theory	72
Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force	71
Delocalization error: The greatest outstanding challenge in density‐functional theory	65
Toxicity prediction based on artificial intelligence: A multidisciplinary overview	64
Deep learning for drug repurposing: Methods, databases, and applications	62
Emerging quantum computing algorithms for quantum chemistry	60
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship	53
Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods	48
Rational design of allosteric modulators: Challenges and successes	46
WebMO: Web‐based computational chemistry calculations in education and research	46
Machine intelligence for chemical reaction space	45
Time‐dependent density matrix renormalization group method for quantum dynamics in complex systems	37
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	36
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods	36
RNA–ligand molecular docking: Advances and challenges	36

QChASM: Quantum chemistry automation and structure manipulation	34
Encoding the atomic structure for machine learning in materials science	34
Superconducting ternary hydrides under high pressure	32
Machine learning activation energies of chemical reactions	31
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials	30