OOIR: Observatory of International Research

Papers

(The TQCC of Wiley Interdisciplinary Reviews-Computational Molecular Science is 16. 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 2021-05-01 to 2025-05-01.)

Article	Citations
Quantitative analysis of high‐throughput biological data	2473
Quantum mechanical/molecular mechanical studies of photophysical properties of fluorescent proteins	187
	163
Issue Information	149
Moving in the mesoscale: Understanding the mechanics of cytoskeletal molecular motors by combining mesoscale simulations with imaging	135
Time‐dependent coupled‐cluster theory	101
Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase	90
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling	89
	87
Range‐separated multiconfigurational density functional theory methods	85
Two decades of Martini: Better beads, broader scope	83
Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications	70
Recent advances in deep learning for retrosynthesis	64
Issue Information	61
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	60
Cover Image, Volume 12, Issue 5	55
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	53
Cover Image, Volume 12, Issue 1	49
Computational studies of protein–drug binding affinity changes upon mutations in the drug target	49
UniversalQM/MMapproaches for general nanoscale applications	47
Deciphering the mechanical properties of B‐DNA duplex	42
	41
Issue Information	41
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	41
Superconducting ternary hydrides under high pressure	38

Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	37
Understanding flavin electronic structure and spectra	36
The repetitive local sampling and the local distribution theory	36
	34
Graph neural networks for conditional de novo drug design	32
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	32
Issue Information	32
Enhanced sampling strategies for molecular simulation of DNA	32
Application of computational approaches in biomembranes: From structure to function	29
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	29
Variational determination of the two‐electron reduced density matrix: A tutorial review	29
The hierarchy of Davydov's Ansätze and its applications	29
Condensed‐Phase Quantum Chemistry	29
Machine learning solutions for predicting protein–protein interactions	28
Computational design of two‐dimensional magnetic materials	27
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry	26
	26
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	24
	24
	24
How to strike a conformational balance in protein force fields for molecular dynamics simulations?	23
Issue Information	22
Chemical transformations and transport phenomena at interfaces	21
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	21
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	19
AQME: Automated quantum mechanical environments for researchers and educators	19
Encoding the atomic structure for machine learning in materials science	19
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	18
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity	18
High‐throughput computational materials screening and discovery of optoelectronic semiconductors	18
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	18
Issue Information	18
Quantitative predictions from molecular simulations using explicit or implicit interactions	17
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	17
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods	17
ChemTSv2: Functional molecular design using de novo molecule generator	17
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	16
Computational protein design with data‐driven approaches: Recent developments and perspectives	16
Free and open source software for computational chemistry education	16
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	16
Issue Information	16
Software update: The ORCA program system—Version 5.0	16