OOIR: Observatory of International Research

Papers

(The median citation count of Wiley Interdisciplinary Reviews-Computational Molecular Science is 3. 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 2022-01-01 to 2026-01-01.)

Article	Citations
	3709
Issue Information	289
Quantitative analysis of high‐throughput biological data	252
Time‐dependent coupled‐cluster theory	199
Recent advances in deep learning for retrosynthesis	190
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	189
Two decades of Martini: Better beads, broader scope	149
Cover Image, Volume 12, Issue 5	121
Issue Information	77
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	76
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	62
Cover Image, Volume 12, Issue 1	61
Correction to “ ByteQC : GPU ‐Accelerated Quantum Chemistry Package for Large‐Scale Systems”	58
UniversalQM/MMapproaches for general nanoscale applications	46
	43
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	43
Building Nucleosome Positioning Maps: Discovering Hidden Gems	40
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	40
	38
	38
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	38
Graph neural networks for conditional de novo drug design	37
Enhanced sampling strategies for molecular simulation of DNA	36
	35
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	35

Issue Information	33
Cover Image, Volume 15, Issue 2	33
Machine learning solutions for predicting protein–protein interactions	32
Application of computational approaches in biomembranes: From structure to function	31
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	30
Condensed‐Phase Quantum Chemistry	30
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	30
Variational determination of the two‐electron reduced density matrix: A tutorial review	29
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry	28
	25
Chemical transformations and transport phenomena at interfaces	25
Issue Information	25
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	23
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	22
AQME: Automated quantum mechanical environments for researchers and educators	22
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction	21
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	21
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	21
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	20
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	20
Automating Data Extraction From Scientific Literature and General PDF Files Using Large Language Models and KNIME	20
	20
Issue Information	20
Integrating Materials Representations Into Feature Engineering in Machine Learning for Crystalline Materials: From Local to Global Chemistry‐Structure Information Coupling	20
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	19
Weighted Ensemble Simulation: Advances in Methods, Software, and Applications	18
ChemTSv2 : Functional molecular design using de novo molecule generator	17
Software update: The ORCA program system—Version 5.0	17
Issue Information	17
Advances and Challenges of SCAN and r²SCAN Density Functionals in Transition‐Metal Compounds	16
Ab Initio Approaches to Simulate Molecular Polaritons and Quantum Dynamics	16
Rational design of catalysts with earth‐abundant elements	15
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	15
Computational protein design with data‐driven approaches: Recent developments and perspectives	15
Coarse‐Grained Modeling of Electrostatic Interactions in Chromatin	15
Free and open source software for computational chemistry education	15
Cover Image, Volume 15, Issue 2	14
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	14
Rational drug design targeting intrinsically disordered proteins	14
	14
Perspective: Simultaneous treatment of relativity, correlation, and QED	14
Structure–function relationship of long noncoding RNAs: Advances and challenges	14
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	14
Molecular Simulations of Fluid Interfaces	14
HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update	14
Cover Image, Volume 13, Issue 1	13
Computational Bioprospecting of Enzymes	13
Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches	13
Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO₂ Hydrogenation Reaction	13
Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry	13

Modern chemical graph theory	12
Issue Information	11
	11
Issue Information	11
Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain	10
	10
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	10
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	10
Issue Information	9
Explainable Artificial Intelligence in Drug Discovery: Bridging Predictive Power and Mechanistic Insight	9
Cover Image, Volume 13, Issue 5	9
Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning	9
	9
Multistate Density Functional Theory: Theory, Methods, and Applications	9
Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods	9
Software Update: The ORCA Program System—Version 6.0	8
The computational molecular technology for complex reaction systems: The Red Moon approach	8
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT	8
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states	8
A review on computational modeling of instability and degradation issues of halide perovskite photovoltaic materials	8
Computational insights into the rational design of organic electrode materials for metal ion batteries	8
Recent advances in computational studies on voltage‐gated sodium channels: Drug design and mechanism studies	8
Issue Information	7
Issue Information	7
	7
Cover Image, Volume 12, Issue 4	7
Nonequilibrium Dynamics at Cellular Interfaces: Insights From Simulation and Theory	6
Molecular dynamics simulations of nucleosomes are coming of age	6
Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions	6
Subsystem density‐functional theory (update)	6
	6
Embedded Many‐Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems	6
Cover Image, Volume 12, Issue 6	5
Aptamers Meet Structural Bioinformatics, Computational Chemistry, and Artificial Intelligence	5
Diffusion models in protein structure and docking	5
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges	5
Issue Information	5
Catalyst design within asymmetric organocatalysis	5
Cover Image, Volume 12, Issue 4	4
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies	4
	4
Delocalization error: The greatest outstanding challenge in density‐functional theory	4
Polaritonic response theory for exact and approximate wave functions	3
Machine intelligence for chemical reaction space	3
Deep Learning Quantum Monte Carlo for Solids	3
New phase space formulations and quantum dynamics approaches	3
Cover Image, Volume 15, Issue 3	3
Multiscale Simulations and Property Predictions for Organic Luminescent Aggregates	3
Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime	3
	3
The subsystem quantum chemistry program Serenity	3