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 2021-02-01 to 2025-02-01.)

Article	Citations
Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase	1919
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	156
Condensed‐Phase Quantum Chemistry	148
Machine intelligence for chemical reaction space	124
Issue Information	109
Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations	106
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Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain	78
New phase space formulations and quantum dynamics approaches	76
Application of computational approaches in biomembranes: From structure to function	74
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Polaritonic response theory for exact and approximate wave functions	71
Ring kinematics‐informed conformation space exploration	64
Issue Information	62
Variational determination of the two‐electron reduced density matrix: A tutorial review	60
Complexity of life sciences in quantum and AI era	53
Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime	48
Issue Information	46
Issue Information	46
Time‐resolved photoelectron spectroscopy via trajectory surface hopping	45
Wielding the power of interactive molecular simulations	37
Moving in the mesoscale: Understanding the mechanics of cytoskeletal molecular motors by combining mesoscale simulations with imaging	36
Quantitative analysis of high‐throughput biological data	36
Power of stochastic kinetic models: From biological signaling and antibiotic activities to T cell activation and cancer initiation dynamics	36

Cover Image, Volume 12, Issue 4	34
Computational design of two‐dimensional magnetic materials	32
Time‐dependent coupled‐cluster theory	31
MultiPsi: A python‐driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments	29
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The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling	29
Simulation of deep eutectic solvents: Progress to promises	29
The subsystem quantum chemistry program Serenity	28
Recent progress on multiscale modeling of electrochemistry	28
Quantum mechanical/molecular mechanical studies of photophysical properties of fluorescent proteins	27
Machine learning solutions for predicting protein–protein interactions	26
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry	25
Rational design of allosteric modulators: Challenges and successes	25
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	25
The hierarchy of Davydov's Ansätze and its applications	24
Transformer technology in molecular science	23
RNA–ligand molecular docking: Advances and challenges	23
Selectivity in organocatalysis—From qualitative to quantitative predictive models	22
Range‐separated multiconfigurational density functional theory methods	21
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Cover Image, Volume 11, Issue 6	19
Issue Information	19
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Issue Information	19
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How to strike a conformational balance in protein force fields for molecular dynamics simulations?	18
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	17
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Toxicity prediction based on artificial intelligence: A multidisciplinary overview	16
Advances in the Simulations of Enzyme Reactivity in the Dawn of the Artificial Intelligence Age	16
Explainable artificial intelligence: A taxonomy and guidelines for its application to drug discovery	16
QUESTDB: A database of highly accurate excitation energies for the electronic structure community	16
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Insights into structure of metal nanomaterials in reactive environments	16
Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications	15
Issue Information	15
Beyond energetic and scalar measures: Next generation quantum theory of atoms in molecules	15