OOIR: Observatory of International Research

Papers

(The TQCC of Wiley Interdisciplinary Reviews-Computational Molecular Science is 15. 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 2021-04-01 to 2025-04-01.)

Article	Citations
Machine intelligence for chemical reaction space	2364
Condensed‐Phase Quantum Chemistry	177
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	154
Issue Information	144
	127
	93
Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain	89
Moving in the mesoscale: Understanding the mechanics of cytoskeletal molecular motors by combining mesoscale simulations with imaging	85
Application of computational approaches in biomembranes: From structure to function	84
MultiPsi: A python‐driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments	84
	81
Polaritonic response theory for exact and approximate wave functions	68
Ring kinematics‐informed conformation space exploration	64
Issue Information	59
Variational determination of the two‐electron reduced density matrix: A tutorial review	55
Complexity of life sciences in quantum and AI era	50
Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime	49
Issue Information	46
Issue Information	46
Wielding the power of interactive molecular simulations	45
Rational design of allosteric modulators: Challenges and successes	41
Power of stochastic kinetic models: From biological signaling and antibiotic activities to T cell activation and cancer initiation dynamics	39
Quantitative analysis of high‐throughput biological data	38
Cover Image, Volume 12, Issue 4	37
Time‐resolved photoelectron spectroscopy via trajectory surface hopping	36

Computational design of two‐dimensional magnetic materials	35
	34
The subsystem quantum chemistry program Serenity	32
Quantum mechanical/molecular mechanical studies of photophysical properties of fluorescent proteins	31
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling	30
Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase	30
Machine learning solutions for predicting protein–protein interactions	29
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	28
Deep Learning Quantum Monte Carlo for Solids	28
New phase space formulations and quantum dynamics approaches	28
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	28
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
Simulation of deep eutectic solvents: Progress to promises	27
Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations	25
RNA–ligand molecular docking: Advances and challenges	25
Recent progress on multiscale modeling of electrochemistry	25
Transformer technology in molecular science	24
Range‐separated multiconfigurational density functional theory methods	23
The hierarchy of Davydov's Ansätze and its applications	23
Time‐dependent coupled‐cluster theory	23
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	21
	21
Cover Image, Volume 11, Issue 6	20
Issue Information	19
Advances in the Simulations of Enzyme Reactivity in the Dawn of the Artificial Intelligence Age	19
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Issue Information	18
	17
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	17
How to strike a conformational balance in protein force fields for molecular dynamics simulations?	17
	16
Issue Information	16
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	16
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	16
Explainable artificial intelligence: A taxonomy and guidelines for its application to drug discovery	16
Insights into structure of metal nanomaterials in reactive environments	15
Issue Information	15