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 2021-11-01 to 2025-11-01.)

Article	Citations
	3425
Issue Information	270
Quantitative analysis of high‐throughput biological data	234
Time‐dependent coupled‐cluster theory	186
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	174
Two decades of Martini: Better beads, broader scope	139
Recent advances in deep learning for retrosynthesis	108
Cover Image, Volume 12, Issue 5	102
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	95
Issue Information	71
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	71
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	59
Cover Image, Volume 12, Issue 1	58
Correction to “ ByteQC : GPU ‐Accelerated Quantum Chemistry Package for Large‐Scale Systems”	57
UniversalQM/MMapproaches for general nanoscale applications	50
	44
The repetitive local sampling and the local distribution theory	41
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	39
Building Nucleosome Positioning Maps: Discovering Hidden Gems	38
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	38
	37
Enhanced sampling strategies for molecular simulation of DNA	35
Variational determination of the two‐electron reduced density matrix: A tutorial review	33
Graph neural networks for conditional de novo drug design	33
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	33

Issue Information	32
	32
Cover Image, Volume 15, Issue 2	31
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	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	30
The hierarchy of Davydov's Ansätze and its applications	28
Condensed‐Phase Quantum Chemistry	28
Machine learning solutions for predicting protein–protein interactions	28
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	27
	26
Application of computational approaches in biomembranes: From structure to function	26
	25
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	24
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction	23
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	23
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	22
Chemical transformations and transport phenomena at interfaces	21
Issue Information	21
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	20
AQME: Automated quantum mechanical environments for researchers and educators	20
	20
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	19
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	18
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	17
Automating Data Extraction From Scientific Literature and General PDF Files Using Large Language Models and KNIME	17
Issue Information	16
Integrating Materials Representations Into Feature Engineering in Machine Learning for Crystalline Materials: From Local to Global Chemistry‐Structure Information Coupling	16
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	16
Issue Information	15
ChemTSv2: Functional molecular design using de novo molecule generator	15
Free and open source software for computational chemistry education	15
Software update: The ORCA program system—Version 5.0	15
Advances and Challenges of SCAN and r²SCAN Density Functionals in Transition‐Metal Compounds	14
Rational drug design targeting intrinsically disordered proteins	14
Ab Initio Approaches to Simulate Molecular Polaritons and Quantum Dynamics	14
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	14
Molecular Simulations of Fluid Interfaces	14
Rational design of catalysts with earth‐abundant elements	14
Computational protein design with data‐driven approaches: Recent developments and perspectives	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	13
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	13
Perspective: Simultaneous treatment of relativity, correlation, and QED	13
	13
Structure–function relationship of long noncoding RNAs: Advances and challenges	13
Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO₂ Hydrogenation Reaction	12
Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches	12
Cover Image, Volume 13, Issue 1	12
Computational Bioprospecting of Enzymes	12
Cover Image, Volume 15, Issue 2	12

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