OOIR: Observatory of International Research

Papers

(The TQCC of Wiley Interdisciplinary Reviews-Computational Molecular Science is 14. 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 2021-12-01 to 2025-12-01.)

Article	Citations
	3567
Issue Information	280
Quantitative analysis of high‐throughput biological data	245
Time‐dependent coupled‐cluster theory	193
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	181
Recent advances in deep learning for retrosynthesis	142
Two decades of Martini: Better beads, broader scope	131
Cover Image, Volume 12, Issue 5	114
Issue Information	106
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	73
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	73
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	61
Cover Image, Volume 12, Issue 1	59
Correction to “ ByteQC : GPU ‐Accelerated Quantum Chemistry Package for Large‐Scale Systems”	58
UniversalQM/MMapproaches for general nanoscale applications	51
	45
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	43
Building Nucleosome Positioning Maps: Discovering Hidden Gems	41
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	41
	39
Enhanced sampling strategies for molecular simulation of DNA	38
	38
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	36
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	34
Graph neural networks for conditional de novo drug design	34

	34
Issue Information	33
Cover Image, Volume 15, Issue 2	33
Condensed‐Phase Quantum Chemistry	32
Machine learning solutions for predicting protein–protein interactions	31
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	31
The hierarchy of Davydov's Ansätze and its applications	30
Variational determination of the two‐electron reduced density matrix: A tutorial review	30
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry	29
Application of computational approaches in biomembranes: From structure to function	27
	26
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	26
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	25
Issue Information	24
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction	24
AQME: Automated quantum mechanical environments for researchers and educators	22
Chemical transformations and transport phenomena at interfaces	21
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	21
	20
Issue Information	20
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	20
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	20
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	20
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	19
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	18
Integrating Materials Representations Into Feature Engineering in Machine Learning for Crystalline Materials: From Local to Global Chemistry‐Structure Information Coupling	18
Automating Data Extraction From Scientific Literature and General PDF Files Using Large Language Models and KNIME	18
Weighted Ensemble Simulation: Advances in Methods, Software, and Applications	17
ChemTSv2 : Functional molecular design using de novo molecule generator	16
Software update: The ORCA program system—Version 5.0	16
Coarse‐Grained Modeling of Electrostatic Interactions in Chromatin	15
Ab Initio Approaches to Simulate Molecular Polaritons and Quantum Dynamics	15
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	15
Advances and Challenges of SCAN and r²SCAN Density Functionals in Transition‐Metal Compounds	15
Issue Information	15
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	14
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	14
Computational protein design with data‐driven approaches: Recent developments and perspectives	14
Rational design of catalysts with earth‐abundant elements	14
Rational drug design targeting intrinsically disordered proteins	14
Perspective: Simultaneous treatment of relativity, correlation, and QED	14
Free and open source software for computational chemistry education	14
Molecular Simulations of Fluid Interfaces	14
Structure–function relationship of long noncoding RNAs: Advances and challenges	14
HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update	14