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 2020-04-01 to 2024-04-01.)

Article	Citations
Software update: The ORCA program system—Version 5.0	989
Extended tight‐binding quantum chemistry methods	566
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics	139
Gaussian accelerated molecular dynamics: Principles and applications	120
The prospects of quantum computing in computational molecular biology	107
Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity	99
Machine‐learning scoring functions for structure‐based virtual screening	90
Dielectric continuum methods for quantum chemistry	85
QUESTDB: A database of highly accurate excitation energies for the electronic structure community	81
Generative models for molecular discovery: Recent advances and challenges	80
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory	80
A review of molecular representation in the age of machine learning	77
Atomistic modeling of electrocatalysis: Are we there yet?	76
Hydrogen bond design principles	73
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling	65
Modeling of the spectroscopy of core electrons with density functional theory	61
Two decades of Martini: Better beads, broader scope	60
The challenge of predicting distal active site mutations in computational enzyme design	60
Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force	59
NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient	55
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation	52
High‐throughput computational materials screening and discovery of optoelectronic semiconductors	51
Deep learning for drug repurposing: Methods, databases, and applications	49
Toxicity prediction based on artificial intelligence: A multidisciplinary overview	48
Emerging quantum computing algorithms for quantum chemistry	45

Delocalization error: The greatest outstanding challenge in density‐functional theory	44
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data	39
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship	39
WebMO: Web‐based computational chemistry calculations in education and research	38
Rational design of allosteric modulators: Challenges and successes	38
Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods	35
Establishing the allosteric mechanism in CRISPR‐Cas9	34
DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations	34
Machine intelligence for chemical reaction space	30
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	30
Encoding the atomic structure for machine learning in materials science	29
QChASM: Quantum chemistry automation and structure manipulation	27
Theoretical study of excitation energy transfer and nonlinear spectroscopy of photosynthetic light‐harvesting complexes using the nonperturbative reduced dynamics method	26
Structure based virtual screening: Fast and slow	26
Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications	26
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods	26
On the top rung of Jacob's ladder of density functional theory: Toward resolving the dilemma of SIE and NCE	25
Applications of isodesmic‐type reactions for computational thermochemistry	25
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials	25
Featurization strategies for protein–ligand interactions and their applications in scoring function development	25
Toward computational design of chemical reactions with reaction phase diagram	25
Machine learning activation energies of chemical reactions	24
The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents	24
Superconducting ternary hydrides under high pressure	23
Selectivity in organocatalysis—From qualitative to quantitative predictive models	23
The hierarchy of Davydov's Ansätze and its applications	22
Simulation of deep eutectic solvents: Progress to promises	22
Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications	21
RNA–ligand molecular docking: Advances and challenges	21
Mechanisms, challenges, and opportunities of dual Ni/photoredox‐catalyzed C(sp²)–C(sp³) cross‐couplings	20
Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO₂ conversion	20
Along the allostery stream: Recent advances in computational methods for allosteric drug discovery	20
Learning molecular potentials with neural networks	20
Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases	20
Current advances in ligand‐based target prediction	20
Understanding flavin electronic structure and spectra	19
Time‐dependent density matrix renormalization group method for quantum dynamics in complex systems	19
Free and open source software for computational chemistry education	19
Investigations of water/oxide interfaces by molecular dynamics simulations	19
Machine learning solutions for predicting protein–protein interactions	19
Recent progress on multiscale modeling of electrochemistry	18
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states	17
Molecular modeling of organic redox‐active battery materials	16
Artificial intelligence advances for de novo molecular structure modeling in cryo‐electron microscopy	16
Computational studies of protein–drug binding affinity changes upon mutations in the drug target	16
High‐throughput computational design of halide perovskites and beyond for optoelectronics	16
First‐principles dynamics of photoexcited molecules and materials towards a quantum description	16
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity	16
Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions	16
Time‐dependent coupled‐cluster theory	15

Quantitative predictions from molecular simulations using explicit or implicit interactions	14
Deciphering the mechanical properties of B‐DNA duplex	13
Structural prediction of protein interactions and docking using conservation and coevolution	13
Restricted active space configuration interaction methods for strong correlation: Recent developments	13
Meta‐analysis of uniform scaling factors for harmonic frequency calculations	13
Sensing and sensitivity: Computational chemistry of graphene‐based sensors	13
Review on the lithium transport mechanism in solid‐state battery materials	13
Computational design of two‐dimensional magnetic materials	12
UniversalQM/MMapproaches for general nanoscale applications	12
The role of metal ions in G protein‐coupled receptor signalling and drug discovery	12
The subsystem quantum chemistry program Serenity	11
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT	11
Recent advances in quantum fragmentation approaches to complex molecular and condensed‐phase systems	11
Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: Efficiency, representability, and generalization	11
New phase space formulations and quantum dynamics approaches	11
n2v: A density‐to‐potential inversion suite. A sandbox for creating, testing, and benchmarking density functional theory inversion methods	10
Incremental treatments of the full configuration interaction problem	10
Beyond energetic and scalar measures: Next generation quantum theory of atoms in molecules	10
Computational investigations of polymerase enzymes: Structure, function, inhibition, and biotechnology	10
Modeling molecular kinetics with Milestoning	10
One molecule, two states: Single molecular switch on metallic electrodes	9
AQME: Automated quantum mechanical environments for researchers and educators	9
Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniques	9
Range‐separated multiconfigurational density functional theory methods	9
The hindered rotor theory: A review	8
Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review	8
Expanding the boundaries of ligand–target modeling by exascale calculations	8
Computational mechanistic study in organometallic catalysis: Why prediction is still a challenge	8
Integrating model simulation tools and cryo‐electron microscopy	8
Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase	8
From quantum‐derived principles underlying cysteine reactivity to combating the COVID‐19 pandemic	7
Establishing the catalytic and regulatory mechanism of RNA‐based machineries	7
Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments	7
Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics	7
Aromaticity of nucleic acid bases	7
Molecular diatomic spectroscopy data	7
Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations	7
Network search algorithms and scoring functions for advanced‐level computerized synthesis planning	6
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	6
Cover Image, Volume 11, Issue 2	6
A unified molecular‐wide and electron density based concept of chemical bonding	6
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	6
Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules	6
Structure and dynamics of electronically excited molecular systems	5
Computational insights into the rational design of organic electrode materials for metal ion batteries	5
Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods	5
Wielding the power of interactive molecular simulations	5
Advances in the prediction of mouse liver microsomal studies: From machine learning to deep learning	5
Insights into structure of metal nanomaterials in reactive environments	5
How to strike a conformational balance in protein force fields for molecular dynamics simulations?	5
Catalyst design within asymmetric organocatalysis	5
Computational protein design with data‐driven approaches: Recent developments and perspectives	5
Chemical transformations and transport phenomena at interfaces	5
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	5