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 2021-09-01 to 2025-09-01.)

Article	Citations
	3080
Issue Information	239
Quantitative analysis of high‐throughput biological data	206
Time‐dependent coupled‐cluster theory	179
	157
Two decades of Martini: Better beads, broader scope	127
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective	101
Recent advances in deep learning for retrosynthesis	96
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	96
Issue Information	66
Cover Image, Volume 12, Issue 5	66
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	57
Issue Information	55
UniversalQM/MMapproaches for general nanoscale applications	53
Cover Image, Volume 12, Issue 1	48
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories	42
	42
The repetitive local sampling and the local distribution theory	41
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	39
Superconducting ternary hydrides under high pressure	36
Building Nucleosome Positioning Maps: Discovering Hidden Gems	34
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	34
Deciphering the mechanical properties of B‐DNA duplex	33
Enhanced sampling strategies for molecular simulation of DNA	31
	31

A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	30
The hierarchy of Davydov's Ansätze and its applications	29
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	29
Graph neural networks for conditional de novo drug design	29
	28
Variational determination of the two‐electron reduced density matrix: A tutorial review	27
Cover Image, Volume 15, Issue 2	27
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	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
Application of computational approaches in biomembranes: From structure to function	25
Issue Information	25
Condensed‐Phase Quantum Chemistry	25
	24
Machine learning solutions for predicting protein–protein interactions	24
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	23
	23
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
Issue Information	22
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	20
Chemical transformations and transport phenomena at interfaces	19
AQME: Automated quantum mechanical environments for researchers and educators	19
How to strike a conformational balance in protein force fields for molecular dynamics simulations?	19
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	18
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	18
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids	18
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	18
	18
Issue Information	18
ChemTSv2: Functional molecular design using de novo molecule generator	17
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity	17
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	16
Integrating Materials Representations Into Feature Engineering in Machine Learning for Crystalline Materials: From Local to Global Chemistry‐Structure Information Coupling	15
Issue Information	15
Software update: The ORCA program system—Version 5.0	15
Advances and Challenges of SCAN and r²SCAN Density Functionals in Transition‐Metal Compounds	15
Free and open source software for computational chemistry education	14
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	14
Computational protein design with data‐driven approaches: Recent developments and perspectives	14
Rational drug design targeting intrinsically disordered proteins	13
Structure–function relationship of long noncoding RNAs: Advances and challenges	13
Ab Initio Approaches to Simulate Molecular Polaritons and Quantum Dynamics	13
The hindered rotor theory: A review	13
Rational design of catalysts with earth‐abundant elements	13
	12
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	12
Computational Bioprospecting of Enzymes	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
Cover Image, Volume 13, Issue 1	12

Perspective: Simultaneous treatment of relativity, correlation, and QED	12
Modern chemical graph theory	12
Molecular Simulations of Fluid Interfaces	12
Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry	11
Cover Image, Volume 15, Issue 2	11
Wielding the power of interactive molecular simulations	10
Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain	10
Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO₂ Hydrogenation Reaction	10
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	10
	10
Issue Information	10
Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches	10
Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods	9
Cover Image, Volume 13, Issue 5	9
	9
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	9
Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning	9
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	8
Computational insights into the rational design of organic electrode materials for metal ion batteries	8
Issue Information	8
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states	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	7
	7
Cover Image, Volume 12, Issue 4	7
Recent advances in computational studies on voltage‐gated sodium channels: Drug design and mechanism studies	7
Issue Information	7
	7
Software Update: The ORCA Program System—Version 6.0	7
Issue Information	7
Cover Image, Volume 12, Issue 6	6
Molecular dynamics simulations of nucleosomes are coming of age	6
Embedded Many‐Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems	6
Catalyst design within asymmetric organocatalysis	6
Subsystem density‐functional theory (update)	6
Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions	6
Issue Information	6
Diffusion models in protein structure and docking	6
Nonequilibrium Dynamics at Cellular Interfaces: Insights From Simulation and Theory	6
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges	5
	5
Structures and electronic properties of functional molecules on metal substrates: From single molecule to self‐assemblies	5
Delocalization error: The greatest outstanding challenge in density‐functional theory	5
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies	5
Cover Image, Volume 12, Issue 4	5