OOIR: Observatory of International Research

Papers

(The TQCC of Wiley Interdisciplinary Reviews-Computational Molecular Science is 17. 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 2022-08-01 to 2026-08-01.)

Article	Citations
	857
Time‐dependent coupled‐cluster theory	64
Issue Information	64
Quantitative analysis of high‐throughput biological data	64
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	57
Recent advances in deep learning for retrosynthesis	57
Cover Image, Volume 12, Issue 5	56
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	53
Issue Information	53
Mixed Quantum–Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation	48
Correction to “ ByteQC : GPU ‐Accelerated Quantum Chemistry Package for Large‐Scale Systems”	45
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	44
UniversalQM/MMapproaches for general nanoscale applications	42
	40
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	39
	37
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	37
Building Nucleosome Positioning Maps: Discovering Hidden Gems	37
Graph neural networks for conditional de novo drug design	36
Enhanced sampling strategies for molecular simulation of DNA	36
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	36
Issue Information	35
	35
Condensed‐Phase Quantum Chemistry	34
Cover Image, Volume 15, Issue 2	34

Application of computational approaches in biomembranes: From structure to function	33
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	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	32
Variational determination of the two‐electron reduced density matrix: A tutorial review	31
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	31
AQME: Automated quantum mechanical environments for researchers and educators	30
Issue Information	30
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	29
Chemical transformations and transport phenomena at interfaces	29
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction	28
	28
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	28
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	26
Weighted Ensemble Simulation: Advances in Methods, Software, and Applications	25
Issue Information	25
Integrating Materials Representations Into Feature Engineering in Machine Learning for Crystalline Materials: From Local to Global Chemistry‐Structure Information Coupling	22
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	21
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	21
ChemTSv2 : Functional molecular design using de novo molecule generator	21
Automating Data Extraction From Scientific Literature and General PDF Files Using Large Language Models and KNIME	20
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	19
Coarse‐Grained Modeling of Electrostatic Interactions in Chromatin	18
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	18
Computational protein design with data‐driven approaches: Recent developments and perspectives	18
Issue Information	18
Rational design of catalysts with earth‐abundant elements	17
Advances and Challenges of SCAN and r²SCAN Density Functionals in Transition‐Metal Compounds	17
Rational drug design targeting intrinsically disordered proteins	17
Molecular Simulations of Fluid Interfaces	17
HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update	17
Ab Initio Approaches to Simulate Molecular Polaritons and Quantum Dynamics	17