OOIR: Observatory of International Research

Papers

(The H4-Index of Wiley Interdisciplinary Reviews-Computational Molecular Science is 33. 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 2020-03-01 to 2024-03-01.)

Article	Citations
Software update: The ORCA program system—Version 5.0	924
Extended tight‐binding quantum chemistry methods	549
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics	137
Gaussian accelerated molecular dynamics: Principles and applications	117
The prospects of quantum computing in computational molecular biology	103
Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity	95
Machine‐learning scoring functions for structure‐based virtual screening	89
Dielectric continuum methods for quantum chemistry	82
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory	80
QUESTDB: A database of highly accurate excitation energies for the electronic structure community	80
In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways	76
Hydrogen bond design principles	73
Atomistic modeling of electrocatalysis: Are we there yet?	72
Generative models for molecular discovery: Recent advances and challenges	72
A review of molecular representation in the age of machine learning	71
Principal interacting orbital: A chemically intuitive method for deciphering bonding interaction	65
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling	63
Modeling of the spectroscopy of core electrons with density functional theory	58
The challenge of predicting distal active site mutations in computational enzyme design	58
Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force	58
Two decades of Martini: Better beads, broader scope	57
NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient	52
High‐throughput computational materials screening and discovery of optoelectronic semiconductors	50
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation	47
Deep learning for drug repurposing: Methods, databases, and applications	45

Toxicity prediction based on artificial intelligence: A multidisciplinary overview	44
Delocalization error: The greatest outstanding challenge in density‐functional theory	40
Emerging quantum computing algorithms for quantum chemistry	40
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data	38
Rational design of allosteric modulators: Challenges and successes	38
WebMO: Web‐based computational chemistry calculations in education and research	37
Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods	35
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship	35
DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations	33