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 2022-06-01 to 2026-06-01.)

Article	Citations
	593
Issue Information	222
Quantitative analysis of high‐throughput biological data	171
Time‐dependent coupled‐cluster theory	58
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	56
Recent advances in deep learning for retrosynthesis	56
Two decades of Martini: Better beads, broader scope	52
Cover Image, Volume 12, Issue 5	52
Issue Information	51
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	49
Correction to “ ByteQC : GPU ‐Accelerated Quantum Chemistry Package for Large‐Scale Systems”	47
UniversalQM/MMapproaches for general nanoscale applications	45
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	43
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	42
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	39
Building Nucleosome Positioning Maps: Discovering Hidden Gems	37
	37
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	35
	35
Enhanced sampling strategies for molecular simulation of DNA	34
Graph neural networks for conditional de novo drug design	34
	33
Cover Image, Volume 15, Issue 2	33
Issue Information	33
Condensed‐Phase Quantum Chemistry	31

Variational determination of the two‐electron reduced density matrix: A tutorial review	31
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry	30
Application of computational approaches in biomembranes: From structure to function	30
Chemical transformations and transport phenomena at interfaces	28
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	28
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	27
Issue Information	27
AQME: Automated quantum mechanical environments for researchers and educators	26
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	26
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction	26
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	26
	25
Issue Information	24
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	22
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	22
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	22
Integrating Materials Representations Into Feature Engineering in Machine Learning for Crystalline Materials: From Local to Global Chemistry‐Structure Information Coupling	20
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	20
ChemTSv2 : Functional molecular design using de novo molecule generator	19
Automating Data Extraction From Scientific Literature and General PDF Files Using Large Language Models and KNIME	19
Issue Information	18
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	18
Weighted Ensemble Simulation: Advances in Methods, Software, and Applications	18
Computational protein design with data‐driven approaches: Recent developments and perspectives	17
Coarse‐Grained Modeling of Electrostatic Interactions in Chromatin	17
Advances and Challenges of SCAN and r²SCAN Density Functionals in Transition‐Metal Compounds	17
Ab Initio Approaches to Simulate Molecular Polaritons and Quantum Dynamics	16
Perspective: Simultaneous treatment of relativity, correlation, and QED	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
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	16
Molecular Simulations of Fluid Interfaces	16
Rational drug design targeting intrinsically disordered proteins	15
Machine Learning Toolkits and Frameworks for Materials Design	15
	15
Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry	14
Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO₂ Hydrogenation Reaction	14
Computational Bioprospecting of Enzymes	14
Cover Image, Volume 15, Issue 2	14
Cover Image, Volume 13, Issue 1	14
Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches	13
Modern chemical graph theory	13
Issue Information	13
	12
Issue Information	12
Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain	12
	12
Formulation and Advancement of Hierarchically Correlated Orbital Functional Theory	11
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	11
Correction to “Accelerating Covalent Drug Discovery: Recent Advances in Covalent Docking Tools”	11

Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods	10
Explainable Artificial Intelligence in Drug Discovery: Bridging Predictive Power and Mechanistic Insight	10
Issue Information	10
Multistate Density Functional Theory: Theory, Methods, and Applications	10
	10
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	10
Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning	10
Cover Image, Volume 13, Issue 5	10
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT	9
The computational molecular technology for complex reaction systems: The Red Moon approach	9
Computational insights into the rational design of organic electrode materials for metal ion batteries	9
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
eMap 2.0: A Web‐Based Platform for Identifying electron Transfer Pathways in Proteins and Protein Families	8
Software Update: The ORCA Program System—Version 6.0	7
Instantaneous Marcus Theory for Photoinduced Charge Transfer in Condensed Phase	7
	6
	6
Issue Information	6
Embedded Many‐Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems	6
Cover Image, Volume 12, Issue 4	6
Issue Information	6
Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions	5
Diffusion models in protein structure and docking	5
Aptamers Meet Structural Bioinformatics, Computational Chemistry, and Artificial Intelligence	5
Subsystem density‐functional theory (update)	5
Issue Information	5
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies	5
Nonequilibrium Dynamics at Cellular Interfaces: Insights From Simulation and Theory	5
Molecular dynamics simulations of nucleosomes are coming of age	5
Cover Image, Volume 12, Issue 6	5
Delocalization error: The greatest outstanding challenge in density‐functional theory	5
Cover Image, Volume 15, Issue 3	4
Polaritonic response theory for exact and approximate wave functions	4
Deep Learning Quantum Monte Carlo for Solids	4
Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime	4
The subsystem quantum chemistry program Serenity	4
	4
Multiscale Simulations and Property Predictions for Organic Luminescent Aggregates	4
	4
Cover Image, Volume 12, Issue 4	4
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges	4