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 2021-12-01 to 2025-12-01.)

Article	Citations
	3567
Issue Information	280
Quantitative analysis of high‐throughput biological data	245
Time‐dependent coupled‐cluster theory	193
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	181
Recent advances in deep learning for retrosynthesis	142
Two decades of Martini: Better beads, broader scope	131
Cover Image, Volume 12, Issue 5	114
Issue Information	106
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	73
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	73
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	61
Cover Image, Volume 12, Issue 1	59
Correction to “ ByteQC : GPU ‐Accelerated Quantum Chemistry Package for Large‐Scale Systems”	58
UniversalQM/MMapproaches for general nanoscale applications	51
	45
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	43
Building Nucleosome Positioning Maps: Discovering Hidden Gems	41
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	41
	39
Enhanced sampling strategies for molecular simulation of DNA	38
	38
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	36
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	34
Graph neural networks for conditional de novo drug design	34

	34
Cover Image, Volume 15, Issue 2	33
Issue Information	33
Condensed‐Phase Quantum Chemistry	32
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	31
Machine learning solutions for predicting protein–protein interactions	31
The hierarchy of Davydov's Ansätze and its applications	30
Variational determination of the two‐electron reduced density matrix: A tutorial review	30
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry	29
Application of computational approaches in biomembranes: From structure to function	27
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	26
	26
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	25
Issue Information	24
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction	24
AQME: Automated quantum mechanical environments for researchers and educators	22
Chemical transformations and transport phenomena at interfaces	21
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	21
	20
Issue Information	20
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	20
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	20
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	20
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	19
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	18
Integrating Materials Representations Into Feature Engineering in Machine Learning for Crystalline Materials: From Local to Global Chemistry‐Structure Information Coupling	18
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	17
ChemTSv2 : Functional molecular design using de novo molecule generator	16
Software update: The ORCA program system—Version 5.0	16
Issue Information	15
Coarse‐Grained Modeling of Electrostatic Interactions in Chromatin	15
Ab Initio Approaches to Simulate Molecular Polaritons and Quantum Dynamics	15
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	15
Advances and Challenges of SCAN and r²SCAN Density Functionals in Transition‐Metal Compounds	15
Molecular Simulations of Fluid Interfaces	14
Structure–function relationship of long noncoding RNAs: Advances and challenges	14
HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update	14
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	14
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	14
Computational protein design with data‐driven approaches: Recent developments and perspectives	14
Rational design of catalysts with earth‐abundant elements	14
Rational drug design targeting intrinsically disordered proteins	14
Perspective: Simultaneous treatment of relativity, correlation, and QED	14
Free and open source software for computational chemistry education	14
Cover Image, Volume 15, Issue 2	13
Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO₂ Hydrogenation Reaction	13
Issue Information	13
Cover Image, Volume 13, Issue 1	13
	13

Computational Bioprospecting of Enzymes	13
Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry	12
Modern chemical graph theory	12
Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches	12
	11
Issue Information	11
Wielding the power of interactive molecular simulations	11
Multistate Density Functional Theory: Theory, Methods, and Applications	10
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	10
	10
Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain	10
Explainable Artificial Intelligence in Drug Discovery: Bridging Predictive Power and Mechanistic Insight	9
Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning	9
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	9
Issue Information	9
	9
Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods	9
Cover Image, Volume 13, Issue 5	9
Recent advances in computational studies on voltage‐gated sodium channels: Drug design and mechanism studies	8
Computational insights into the rational design of organic electrode materials for metal ion batteries	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
The computational molecular technology for complex reaction systems: The Red Moon approach	8
Issue Information	7
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT	7
Issue Information	7
Software Update: The ORCA Program System—Version 6.0	7
Cover Image, Volume 12, Issue 4	7
	7
	6
Nonequilibrium Dynamics at Cellular Interfaces: Insights From Simulation and Theory	6
Subsystem density‐functional theory (update)	6
Molecular dynamics simulations of nucleosomes are coming of age	6
Embedded Many‐Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems	6
Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions	6
Cover Image, Volume 12, Issue 6	5
Catalyst design within asymmetric organocatalysis	5
Issue Information	5
Aptamers Meet Structural Bioinformatics, Computational Chemistry, and Artificial Intelligence	5
Diffusion models in protein structure and docking	5
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
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges	4
Polaritonic response theory for exact and approximate wave functions	4