OOIR: Observatory of International Research

Papers

(The TQCC of Wiley Interdisciplinary Reviews-Computational Molecular Science is 16. 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
Rational design of allosteric modulators: Challenges and successes	46
WebMO: Web‐based computational chemistry calculations in education and research	46
Machine intelligence for chemical reaction space	45
Time‐dependent density matrix renormalization group method for quantum dynamics in complex systems	37
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	36
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods	36
RNA–ligand molecular docking: Advances and challenges	36

QChASM: Quantum chemistry automation and structure manipulation	34
Encoding the atomic structure for machine learning in materials science	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
Simulation of deep eutectic solvents: Progress to promises	29
Structure based virtual screening: Fast and slow	29
The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents	29
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
Machine learning solutions for predicting protein–protein interactions	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
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
Computational studies of protein–drug binding affinity changes upon mutations in the drug target	19
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity	18
New phase space formulations and quantum dynamics approaches	18
Artificial intelligence advances for de novo molecular structure modeling in cryo‐electron microscopy	17
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
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