OOIR: Observatory of International Research

Papers

(The median citation count of Wiley Interdisciplinary Reviews-Computational Molecular Science is 6. 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
Quantitative analysis of high‐throughput biological data	64
Time‐dependent coupled‐cluster theory	64
Issue Information	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
Building Nucleosome Positioning Maps: Discovering Hidden Gems	37
	37
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	37
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	36
Graph neural networks for conditional de novo drug design	36
Enhanced sampling strategies for molecular simulation of DNA	36
Issue Information	35
	35
Cover Image, Volume 15, Issue 2	34
Condensed‐Phase Quantum Chemistry	34

Application of computational approaches in biomembranes: From structure to function	33
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
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	32
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	31
Variational determination of the two‐electron reduced density matrix: A tutorial review	31
AQME: Automated quantum mechanical environments for researchers and educators	30
Issue Information	30
Chemical transformations and transport phenomena at interfaces	29
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	29
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	28
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction	28
	28
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	26
Issue Information	25
Weighted Ensemble Simulation: Advances in Methods, Software, and Applications	25
Integrating Materials Representations Into Feature Engineering in Machine Learning for Crystalline Materials: From Local to Global Chemistry‐Structure Information Coupling	22
ChemTSv2 : Functional molecular design using de novo molecule generator	21
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	21
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	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
Issue Information	18
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
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
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
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	16
Machine Learning Toolkits and Frameworks for Materials Design	16
	16
Perspective: Simultaneous treatment of relativity, correlation, and QED	16
Cover Image, Volume 13, Issue 1	15
Cover Image, Volume 15, Issue 2	15
Modern chemical graph theory	14
Issue Information	14
Computational Bioprospecting of Enzymes	14
Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO₂ Hydrogenation Reaction	14
Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry	14
RINRUS : A Toolkit for the Construction of Reproducible and Reliable QM ‐Cluster Models of Enzyme Active Sites	14
Issue Information	13
	13
	13
Formulation and Advancement of Hierarchically Correlated Orbital Functional Theory	13
Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches	13
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	12
Multistate Density Functional Theory: Theory, Methods, and Applications	12

Correction to “Accelerating Covalent Drug Discovery: Recent Advances in Covalent Docking Tools”	11
Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning	11
Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods	11
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	11
	10
Explainable Artificial Intelligence in Drug Discovery: Bridging Predictive Power and Mechanistic Insight	10
Issue Information	10
Cover Image, Volume 13, Issue 5	10
Computational insights into the rational design of organic electrode materials for metal ion batteries	9
The computational molecular technology for complex reaction systems: The Red Moon approach	9
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT	8
A review on computational modeling of instability and degradation issues of halide perovskite photovoltaic materials	8
Recent advances in computational studies on voltage‐gated sodium channels: Drug design and mechanism studies	8
Software Update: The ORCA Program System—Version 6.0	8
Instantaneous Marcus Theory for Photoinduced Charge Transfer in Condensed Phase	8
eMap 2.0: A Web‐Based Platform for Identifying electron Transfer Pathways in Proteins and Protein Families	8
Embedded Many‐Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems	7
	7
Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions	7
	7
Nonequilibrium Dynamics at Cellular Interfaces: Insights From Simulation and Theory	7
Issue Information	7
Issue Information	6
Subsystem density‐functional theory (update)	6
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies	6
Multiscale Simulations and Property Predictions for Organic Luminescent Aggregates	6
Molecular dynamics simulations of nucleosomes are coming of age	6
Cover Image, Volume 12, Issue 6	6
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges	6
Diffusion models in protein structure and docking	6
	6
Aptamers Meet Structural Bioinformatics, Computational Chemistry, and Artificial Intelligence	6