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 2020-11-01 to 2024-11-01.)

Article	Citations
Software update: The ORCA program system—Version 5.0	1781
Gaussian accelerated molecular dynamics: Principles and applications	156
Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity	148
A review of molecular representation in the age of machine learning	118
Generative models for molecular discovery: Recent advances and challenges	109
QUESTDB: A database of highly accurate excitation energies for the electronic structure community	102
Dielectric continuum methods for quantum chemistry	101
Two decades of Martini: Better beads, broader scope	90
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation	74
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling	74
Modeling of the spectroscopy of core electrons with density functional theory	72
Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force	71
Delocalization error: The greatest outstanding challenge in density‐functional theory	65
Toxicity prediction based on artificial intelligence: A multidisciplinary overview	64
Deep learning for drug repurposing: Methods, databases, and applications	62
Emerging quantum computing algorithms for quantum chemistry	60
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship	53
Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods	48
WebMO: Web‐based computational chemistry calculations in education and research	46
Rational design of allosteric modulators: Challenges and successes	46
Machine intelligence for chemical reaction space	45
Time‐dependent density matrix renormalization group method for quantum dynamics in complex systems	37
RNA–ligand molecular docking: Advances and challenges	36
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	36
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods	36

Encoding the atomic structure for machine learning in materials science	34
QChASM: Quantum chemistry automation and structure manipulation	34
Superconducting ternary hydrides under high pressure	32
Machine learning activation energies of chemical reactions	31
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials	30
The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents	29
Simulation of deep eutectic solvents: Progress to promises	29
Structure based virtual screening: Fast and slow	29
Machine learning solutions for predicting protein–protein interactions	28
Featurization strategies for protein–ligand interactions and their applications in scoring function development	28
The hierarchy of Davydov's Ansätze and its applications	28
Toward computational design of chemical reactions with reaction phase diagram	28
Free and open source software for computational chemistry education	27
Learning molecular potentials with neural networks	26
Investigations of water/oxide interfaces by molecular dynamics simulations	25
Selectivity in organocatalysis—From qualitative to quantitative predictive models	25
Concepts, models, and methods in computational heterogeneous catalysis illustrated throughCO₂conversion	25
Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases	25
Mechanisms, challenges, and opportunities of dual Ni/photoredox‐catalyzed C(sp²)–C(sp³) cross‐couplings	24
Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications	23
Along the allostery stream: Recent advances in computational methods for allosteric drug discovery	22
Understanding flavin electronic structure and spectra	21
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states	21
UniversalQM/MMapproaches for general nanoscale applications	20
Computational studies of protein–drug binding affinity changes upon mutations in the drug target	19
Restricted active space configuration interaction methods for strong correlation: Recent developments	19
Recent progress on multiscale modeling of electrochemistry	19
Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: Efficiency, representability, and generalization	19
Time‐dependent coupled‐cluster theory	19
New phase space formulations and quantum dynamics approaches	18
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity	18
Artificial intelligence advances for de novo molecular structure modeling in cryo‐electron microscopy	17
Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions	16
Quantitative predictions from molecular simulations using explicit or implicit interactions	16
Computational design of two‐dimensional magnetic materials	16
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT	16
Review on the lithium transport mechanism in solid‐state battery materials	16
Sensing and sensitivity: Computational chemistry of graphene‐based sensors	16
Recent advances in quantum fragmentation approaches to complex molecular and condensed‐phase systems	16
The subsystem quantum chemistry program Serenity	16
Meta‐analysis of uniform scaling factors for harmonic frequency calculations	15
AQME: Automated quantum mechanical environments for researchers and educators	15
Deciphering the mechanical properties of B‐DNA duplex	15
Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review	14
One molecule, two states: Single molecular switch on metallic electrodes	14
The role of metal ions in G protein‐coupled receptor signalling and drug discovery	13
Range‐separated multiconfigurational density functional theory methods	13
Incremental treatments of the full configuration interaction problem	13
Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scalingrelationships to statistical learning techniques	12
Computational mechanistic study in organometallic catalysis: Why prediction is still a challenge	12

The hindered rotor theory: A review	12
Beyond energetic and scalar measures: Next generation quantum theory of atoms in molecules	12
n2v: A density‐to‐potential inversion suite. A sandbox for creating, testing, and benchmarking density functional theory inversion methods	12
Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics	11
Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations	11
Computational investigations of polymerase enzymes: Structure, function, inhibition, and biotechnology	11
Modeling molecular kinetics with Milestoning	11
Computational insights into the rational design of organic electrode materials for metal ion batteries	10
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	10
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	10
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	10
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	10
Integrating model simulation tools and cryo‐electron microscopy	10
Expanding the boundaries of ligand–target modeling by exascale calculations	10
Network search algorithms and scoring functions for advanced‐level computerized synthesis planning	10
Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics	9
Aromaticity of nucleic acid bases	9
Chemical transformations and transport phenomena at interfaces	9
Molecular diatomic spectroscopy data	9
Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase	9
Catalyst design within asymmetric organocatalysis	8
Keeping pace with the explosive growth of chemical libraries with structure‐based virtual screening	8
Recent advances in deep learning for retrosynthesis	8
Wielding the power of interactive molecular simulations	8
Subsystem density‐functional theory (update)	8
Establishing the catalytic and regulatory mechanism of RNA‐based machineries	8
Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods	8
QM/AMOEBA description of properties and dynamics of embedded molecules	8
A unified molecular‐wide and electron density based concept of chemical bonding	8
Polaritonic response theory for exact and approximate wave functions	8
Growing Spicy ONIOMs: Extending and generalizing concepts of ONIOM and many body expansions	7
Computational protein design with data‐driven approaches: Recent developments and perspectives	7
Explainable artificial intelligence: A taxonomy and guidelines for its application to drug discovery	7
From quantum‐derived principles underlying cysteine reactivity to combating the COVID‐19 pandemic	7
Revolutionizing peptide‐based drug discovery: Advances in the post‐AlphaFold era	7
How to strike a conformational balance in protein force fields for molecular dynamics simulations?	7
Cover Image, Volume 11, Issue 2	7
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	7
ChemTSv2: Functional molecular design using de novo molecule generator	7
Theoretical designs of low‐barrier ferroelectricity	6
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	6
Structure and dynamics of electronically excited molecular systems	6
Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules	6
MultiPsi: A python‐driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments	6
Graph neural networks for conditional de novo drug design	6
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	6
Diffusion models in protein structure and docking	5
Insights into structure of metal nanomaterials in reactive environments	5
Brownian dynamics simulations of biomolecular diffusional association processes	5
Rational design of catalysts with earth‐abundant elements	5
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges	5
Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses	5