OOIR: Observatory of International Research

Papers

(The median citation count of Wiley Interdisciplinary Reviews-Computational Molecular Science is 5. 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 2021-08-01 to 2025-08-01.)

Article	Citations
	2943
Moving in the mesoscale: Understanding the mechanics of cytoskeletal molecular motors by combining mesoscale simulations with imaging	227
Issue Information	193
Quantitative analysis of high‐throughput biological data	170
Time‐dependent coupled‐cluster theory	152
	120
Range‐separated multiconfigurational density functional theory methods	101
Two decades of Martini: Better beads, broader scope	96
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	95
Recent advances in deep learning for retrosynthesis	82
Computational studies of protein–drug binding affinity changes upon mutations in the drug target	66
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	63
Cover Image, Volume 12, Issue 5	55
Issue Information	54
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	50
Cover Image, Volume 12, Issue 1	48
UniversalQM/MMapproaches for general nanoscale applications	47
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	42
	41
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	40
The repetitive local sampling and the local distribution theory	40
Superconducting ternary hydrides under high pressure	39
Building Nucleosome Positioning Maps: Discovering Hidden Gems	36
Deciphering the mechanical properties of B‐DNA duplex	36
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	34

	32
Graph neural networks for conditional de novo drug design	31
Enhanced sampling strategies for molecular simulation of DNA	31
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	31
	30
The hierarchy of Davydov's Ansätze and its applications	29
Application of computational approaches in biomembranes: From structure to function	28
Cover Image, Volume 15, Issue 2	28
Variational determination of the two‐electron reduced density matrix: A tutorial review	27
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	26
Issue Information	25
Condensed‐Phase Quantum Chemistry	24
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry	24
Machine learning solutions for predicting protein–protein interactions	23
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	23
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	22
	22
Issue Information	22
	22
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	22
How to strike a conformational balance in protein force fields for molecular dynamics simulations?	21
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	20
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction	20
AQME: Automated quantum mechanical environments for researchers and educators	19
Chemical transformations and transport phenomena at interfaces	19
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	18
Issue Information	18
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	18
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	18
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	18
ChemTSv2: Functional molecular design using de novo molecule generator	18
	17
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	17
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity	17
Software update: The ORCA program system—Version 5.0	16
Issue Information	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
Computational protein design with data‐driven approaches: Recent developments and perspectives	15
Free and open source software for computational chemistry education	15
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship	14
Rational design of catalysts with earth‐abundant elements	14
Perspective: Simultaneous treatment of relativity, correlation, and QED	13
The hindered rotor theory: A review	13
Rational drug design targeting intrinsically disordered proteins	13
Structure–function relationship of long noncoding RNAs: Advances and challenges	13
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	12
Cover Image, Volume 15, Issue 2	12
Modern chemical graph theory	12
Computational Bioprospecting of Enzymes	12

	12
Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO₂ Hydrogenation Reaction	12
Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry	12
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	12
HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update	12
Cover Image, Volume 13, Issue 1	12
Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches	12
Featurization strategies for protein–ligand interactions and their applications in scoring function development	11
	11
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	10
Wielding the power of interactive molecular simulations	10
Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods	10
Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain	10
Issue Information	10
Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning	10
A unified molecular‐wide and electron density based concept of chemical bonding	9
	9
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states	9
Cover Image, Volume 13, Issue 5	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
The computational molecular technology for complex reaction systems: The Red Moon approach	9
Software Update: The ORCA Program System—Version 6.0	8
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT	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
Cover Image, Volume 11, Issue 5	8
	7
Issue Information	7
Embedded Many‐Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems	7
Issue Information	7
	7
Diffusion models in protein structure and docking	7
Cover Image, Volume 12, Issue 4	7
Catalyst design within asymmetric organocatalysis	6
Subsystem density‐functional theory (update)	6
Molecular dynamics simulations of nucleosomes are coming of age	6
Nonequilibrium Dynamics at Cellular Interfaces: Insights From Simulation and Theory	6
Cover Image, Volume 12, Issue 6	6
Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions	6
Delocalization error: The greatest outstanding challenge in density‐functional theory	5
Machine intelligence for chemical reaction space	5
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies	5
Issue Information	5
	5
Polaritonic response theory for exact and approximate wave functions	5
Issue Information	5
Structures and electronic properties of functional molecules on metal substrates: From single molecule to self‐assemblies	5
The subsystem quantum chemistry program Serenity	5
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges	5