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 2021-06-01 to 2025-06-01.)

Article	Citations
	2625
Issue Information	195
Quantum mechanical/molecular mechanical studies of photophysical properties of fluorescent proteins	168
Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase	154
Moving in the mesoscale: Understanding the mechanics of cytoskeletal molecular motors by combining mesoscale simulations with imaging	139
Quantitative analysis of high‐throughput biological data	103
Time‐dependent coupled‐cluster theory	95
	91
Range‐separated multiconfigurational density functional theory methods	88
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	74
Recent advances in deep learning for retrosynthesis	65
Two decades of Martini: Better beads, broader scope	64
Cover Image, Volume 12, Issue 5	56
Issue Information	56
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	53
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	52
Computational studies of protein–drug binding affinity changes upon mutations in the drug target	49
Cover Image, Volume 12, Issue 1	45
UniversalQM/MMapproaches for general nanoscale applications	44
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	41
Issue Information	40
The repetitive local sampling and the local distribution theory	37
	37
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	37
Building Nucleosome Positioning Maps: Discovering Hidden Gems	35

Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	35
	34
Superconducting ternary hydrides under high pressure	34
Deciphering the mechanical properties of B‐DNA duplex	34
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	32
Enhanced sampling strategies for molecular simulation of DNA	30
Issue Information	29
Graph neural networks for conditional de novo drug design	29
Condensed‐Phase Quantum Chemistry	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	27
Application of computational approaches in biomembranes: From structure to function	26
Variational determination of the two‐electron reduced density matrix: A tutorial review	25
	24
Machine learning solutions for predicting protein–protein interactions	24
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	24
The hierarchy of Davydov's Ansätze and its applications	23
	22
Issue Information	22
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	22
	22
How to strike a conformational balance in protein force fields for molecular dynamics simulations?	21
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	21
Chemical transformations and transport phenomena at interfaces	19
Encoding the atomic structure for machine learning in materials science	19
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	19
Issue Information	18
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	18
AQME: Automated quantum mechanical environments for researchers and educators	18
High‐throughput computational materials screening and discovery of optoelectronic semiconductors	18
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range	18
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	18
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	17
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity	16
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	16
Quantitative predictions from molecular simulations using explicit or implicit interactions	16
ChemTSv2: Functional molecular design using de novo molecule generator	16
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	16
Software update: The ORCA program system—Version 5.0	15
	15
Issue Information	15
Computational protein design with data‐driven approaches: Recent developments and perspectives	14
Rational design of catalysts with earth‐abundant elements	14
Advances and Challenges of SCAN and r²SCAN Density Functionals in Transition‐Metal Compounds	14
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	13
Free and open source software for computational chemistry education	13
The hindered rotor theory: A review	13
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	13
Structure–function relationship of long noncoding RNAs: Advances and challenges	13
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship	12
Perspective: Simultaneous treatment of relativity, correlation, and QED	12

Rational drug design targeting intrinsically disordered proteins	12
HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update	12
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	12
Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO₂ Hydrogenation Reaction	12
Featurization strategies for protein–ligand interactions and their applications in scoring function development	11
Cover Image, Volume 13, Issue 1	11
Issue Information	11
Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches	11
Modern chemical graph theory	11
	11
Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry	11
	11
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	11
	10
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
Recent progress on multiscale modeling of electrochemistry	10
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	10
Issue Information	10
Wielding the power of interactive molecular simulations	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
The computational molecular technology for complex reaction systems: The Red Moon approach	9
Cover Image, Volume 13, Issue 5	9
Computational insights into the rational design of organic electrode materials for metal ion batteries	9
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states	8
Recent advances in computational studies on voltage‐gated sodium channels: Drug design and mechanism studies	8
Cover Image, Volume 11, Issue 5	8
Software Update: The ORCA Program System—Version 6.0	8
A review on computational modeling of instability and degradation issues of halide perovskite photovoltaic materials	8
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT	8
	7
	7
Subsystem density‐functional theory (update)	7
Nonequilibrium Dynamics at Cellular Interfaces: Insights From Simulation and Theory	7
Issue Information	7
Restricted active space configuration interaction methods for strong correlation: Recent developments	7
Embedded Many‐Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems	7
Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions	7
Issue Information	7
Diffusion models in protein structure and docking	6
Molecular dynamics simulations of nucleosomes are coming of age	6
Cover Image, Volume 12, Issue 4	6
	5
Issue Information	5
Catalyst design within asymmetric organocatalysis	5
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies	5
The subsystem quantum chemistry program Serenity	5
Delocalization error: The greatest outstanding challenge in density‐functional theory	5
Cover Image, Volume 12, Issue 6	5
Investigations of water/oxide interfaces by molecular dynamics simulations	5
Structures and electronic properties of functional molecules on metal substrates: From single molecule to self‐assemblies	5
Cover Image, Volume 12, Issue 4	5
Issue Information	5
Cover Image, Volume 11, Issue 4	5
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges	5