OOIR: Observatory of International Research

Papers

(The TQCC of Wiley Interdisciplinary Reviews-Computational Molecular Science is 15. 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 2021-06-01 to 2025-06-01.)

Article	Citations
	2625
Issue Information	195
Quantum mechanical/molecular mechanical studies of photophysical properties of fluorescent proteins	168
Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase	154
Moving in the mesoscale: Understanding the mechanics of cytoskeletal molecular motors by combining mesoscale simulations with imaging	139
Quantitative analysis of high‐throughput biological data	103
Time‐dependent coupled‐cluster theory	95
	91
Range‐separated multiconfigurational density functional theory methods	88
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	74
Recent advances in deep learning for retrosynthesis	65
Two decades of Martini: Better beads, broader scope	64
Cover Image, Volume 12, Issue 5	56
Issue Information	56
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	53
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	52
Computational studies of protein–drug binding affinity changes upon mutations in the drug target	49
Cover Image, Volume 12, Issue 1	45
UniversalQM/MMapproaches for general nanoscale applications	44
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	41
Issue Information	40
	37
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	37
The repetitive local sampling and the local distribution theory	37
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	35

Building Nucleosome Positioning Maps: Discovering Hidden Gems	35
Superconducting ternary hydrides under high pressure	34
Deciphering the mechanical properties of B‐DNA duplex	34
	34
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	32
Enhanced sampling strategies for molecular simulation of DNA	30
Graph neural networks for conditional de novo drug design	29
Condensed‐Phase Quantum Chemistry	29
Issue Information	29
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry	27
Application of computational approaches in biomembranes: From structure to function	26
Variational determination of the two‐electron reduced density matrix: A tutorial review	25
Machine learning solutions for predicting protein–protein interactions	24
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	24
	24
The hierarchy of Davydov's Ansätze and its applications	23
Issue Information	22
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	22
	22
	22
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	21
How to strike a conformational balance in protein force fields for molecular dynamics simulations?	21
Encoding the atomic structure for machine learning in materials science	19
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	19
Chemical transformations and transport phenomena at interfaces	19
High‐throughput computational materials screening and discovery of optoelectronic semiconductors	18
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	18
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	18
Issue Information	18
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	18
AQME: Automated quantum mechanical environments for researchers and educators	18
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	17
Quantitative predictions from molecular simulations using explicit or implicit interactions	16
ChemTSv2: Functional molecular design using de novo molecule generator	16
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	16
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity	16
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	16
	15
Issue Information	15
Software update: The ORCA program system—Version 5.0	15