OOIR: Observatory of International Research

Papers

(The median citation count of Wiley Interdisciplinary Reviews-Computational Molecular Science is 4. 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
Cover Image, Volume 12, Issue 5	50
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	50
Issue Information	49
Correction to “ ByteQC : GPU ‐Accelerated Quantum Chemistry Package for Large‐Scale Systems”	44
UniversalQM/MMapproaches for general nanoscale applications	43
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	42
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	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
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	32
Graph neural networks for conditional de novo drug design	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
Issue Information	30
Condensed‐Phase Quantum Chemistry	30

	30
Cover Image, Volume 15, Issue 2	30
Variational determination of the two‐electron reduced density matrix: A tutorial review	29
Application of computational approaches in biomembranes: From structure to function	29
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	29
	27
Chemical transformations and transport phenomena at interfaces	27
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	26
Issue Information	26
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	26
AQME: Automated quantum mechanical environments for researchers and educators	25
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction	25
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	24
	23
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	22
Issue Information	22
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	21
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	20
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	20
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
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
Issue Information	17
Computational protein design with data‐driven approaches: Recent developments and perspectives	17
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
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
Rational drug design targeting intrinsically disordered proteins	15
Molecular Simulations of Fluid Interfaces	15
Machine Learning Toolkits and Frameworks for Materials Design	15
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	15
Perspective: Simultaneous treatment of relativity, correlation, and QED	15
Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry	14
Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches	14
	14
Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO₂ Hydrogenation Reaction	13
Computational Bioprospecting of Enzymes	13
Cover Image, Volume 15, Issue 2	13
Issue Information	13
Cover Image, Volume 13, Issue 1	13
Issue Information	12
	12
	12
Modern chemical graph theory	12
Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain	11
Multistate Density Functional Theory: Theory, Methods, and Applications	10

Explainable Artificial Intelligence in Drug Discovery: Bridging Predictive Power and Mechanistic Insight	10
Correction to “Accelerating Covalent Drug Discovery: Recent Advances in Covalent Docking Tools”	10
Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods	10
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	10
Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning	10
Formulation and Advancement of Hierarchically Correlated Orbital Functional Theory	10
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	10
Cover Image, Volume 13, Issue 5	10
The computational molecular technology for complex reaction systems: The Red Moon approach	9
Issue Information	9
Computational insights into the rational design of organic electrode materials for metal ion batteries	9
	9
Instantaneous Marcus Theory for Photoinduced Charge Transfer in Condensed Phase	8
A review on computational modeling of instability and degradation issues of halide perovskite photovoltaic materials	8
eMap 2.0: A Web‐Based Platform for Identifying electron Transfer Pathways in Proteins and Protein Families	8
Recent advances in computational studies on voltage‐gated sodium channels: Drug design and mechanism studies	8
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT	8
Software Update: The ORCA Program System—Version 6.0	7
Issue Information	6
Issue Information	6
Nonequilibrium Dynamics at Cellular Interfaces: Insights From Simulation and Theory	6
Cover Image, Volume 12, Issue 4	6
	6
	6
Embedded Many‐Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems	5
Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions	5
Subsystem density‐functional theory (update)	5
Molecular dynamics simulations of nucleosomes are coming of age	5
Aptamers Meet Structural Bioinformatics, Computational Chemistry, and Artificial Intelligence	4
Cover Image, Volume 12, Issue 6	4
	4
New phase space formulations and quantum dynamics approaches	4
Diffusion models in protein structure and docking	4
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges	4
Cover Image, Volume 12, Issue 4	4
Delocalization error: The greatest outstanding challenge in density‐functional theory	4
Issue Information	4
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies	4
Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime	4