OOIR: Observatory of International Research

Papers

(The TQCC of Wiley Interdisciplinary Reviews-Computational Molecular Science is 17. 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 2020-07-01 to 2024-07-01.)

Article	Citations
Software update: The ORCA program system—Version 5.0	1267
Extended tight‐binding quantum chemistry methods	650
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics	154
Gaussian accelerated molecular dynamics: Principles and applications	131
Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity	119
QUESTDB: A database of highly accurate excitation energies for the electronic structure community	95
Generative models for molecular discovery: Recent advances and challenges	91
A review of molecular representation in the age of machine learning	91
Dielectric continuum methods for quantum chemistry	88
Atomistic modeling of electrocatalysis: Are we there yet?	80
Two decades of Martini: Better beads, broader scope	75
The challenge of predicting distal active site mutations in computational enzyme design	71
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling	69
Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force	66
Modeling of the spectroscopy of core electrons with density functional theory	65
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation	63
NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient	62
Toxicity prediction based on artificial intelligence: A multidisciplinary overview	56
Deep learning for drug repurposing: Methods, databases, and applications	55
Delocalization error: The greatest outstanding challenge in density‐functional theory	55
Emerging quantum computing algorithms for quantum chemistry	51
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship	43
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data	43
WebMO: Web‐based computational chemistry calculations in education and research	42
Rational design of allosteric modulators: Challenges and successes	41

Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods	40
Machine intelligence for chemical reaction space	39
Establishing the allosteric mechanism in CRISPR‐Cas9	34
QChASM: Quantum chemistry automation and structure manipulation	33
Encoding the atomic structure for machine learning in materials science	33
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods	31
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	30
Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications	29
Superconducting ternary hydrides under high pressure	29
Applications of isodesmic‐type reactions for computational thermochemistry	29
Machine learning activation energies of chemical reactions	28
Structure based virtual screening: Fast and slow	28
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials	28
Theoretical study of excitation energy transfer and nonlinear spectroscopy of photosynthetic light‐harvesting complexes using the nonperturbative reduced dynamics method	28
Featurization strategies for protein–ligand interactions and their applications in scoring function development	27
The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents	27
RNA–ligand molecular docking: Advances and challenges	26
Toward computational design of chemical reactions with reaction phase diagram	26
Time‐dependent density matrix renormalization group method for quantum dynamics in complex systems	25
Simulation of deep eutectic solvents: Progress to promises	25
Mechanisms, challenges, and opportunities of dual Ni/photoredox‐catalyzed C(sp²)–C(sp³) cross‐couplings	24
Free and open source software for computational chemistry education	24
Learning molecular potentials with neural networks	24
Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications	23
Selectivity in organocatalysis—From qualitative to quantitative predictive models	23
Along the allostery stream: Recent advances in computational methods for allosteric drug discovery	23
The hierarchy of Davydov's Ansätze and its applications	23
Current advances in ligand‐based target prediction	22
Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases	22
Machine learning solutions for predicting protein–protein interactions	22
Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO₂ conversion	22
First‐principles dynamics of photoexcited molecules and materials towards a quantum description	21
Investigations of water/oxide interfaces by molecular dynamics simulations	21
Understanding flavin electronic structure and spectra	20
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states	19
Molecular modeling of organic redox‐active battery materials	18
Recent progress on multiscale modeling of electrochemistry	18
UniversalQM/MMapproaches for general nanoscale applications	18
Computational studies of protein–drug binding affinity changes upon mutations in the drug target	17
Time‐dependent coupled‐cluster theory	17
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity	17