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 2022-05-01 to 2026-05-01.)

Article	Citations
	508
Issue Information	218
Quantitative analysis of high‐throughput biological data	171
Time‐dependent coupled‐cluster theory	58
Recent advances in deep learning for retrosynthesis	55
Two decades of Martini: Better beads, broader scope	52
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	51
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	50
Cover Image, Volume 12, Issue 5	50
Issue Information	49
Correction to “ ByteQC : GPU ‐Accelerated Quantum Chemistry Package for Large‐Scale Systems”	44
UniversalQM/MMapproaches for general nanoscale applications	43
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	42
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	42
	40
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	39
Building Nucleosome Positioning Maps: Discovering Hidden Gems	37
	36
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	34
Enhanced sampling strategies for molecular simulation of DNA	33
Graph neural networks for conditional de novo drug design	32
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	32
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry	31
	30
Cover Image, Volume 15, Issue 2	30

Issue Information	30
Condensed‐Phase Quantum Chemistry	30
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	29
Variational determination of the two‐electron reduced density matrix: A tutorial review	29
Application of computational approaches in biomembranes: From structure to function	29
Chemical transformations and transport phenomena at interfaces	27
	27
Issue Information	26
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	26
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	26
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction	25
AQME: Automated quantum mechanical environments for researchers and educators	25
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	24
	23
Issue Information	22
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	22
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	21
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	20
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	20
ChemTSv2 : Functional molecular design using de novo molecule generator	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	18
Computational protein design with data‐driven approaches: Recent developments and perspectives	17
Issue Information	17
Ab Initio Approaches to Simulate Molecular Polaritons and Quantum Dynamics	16
Advances and Challenges of SCAN and r²SCAN Density Functionals in Transition‐Metal Compounds	16
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	16
Coarse‐Grained Modeling of Electrostatic Interactions in Chromatin	16
Rational design of catalysts with earth‐abundant elements	16
HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update	16