Wiley Interdisciplinary Reviews-Computational Molecular Science

(The TQCC of Wiley Interdisciplinary Reviews-Computational Molecular Science is 18. 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 2020-05-01 to 2024-05-01.)
Software update: The ORCA program system—Version 5.01092
Extended tight‐binding quantum chemistry methods597
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics144
Gaussian accelerated molecular dynamics: Principles and applications125
The prospects of quantum computing in computational molecular biology109
Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity108
Dielectric continuum methods for quantum chemistry88
QUESTDB: A database of highly accurate excitation energies for the electronic structure community84
Generative models for molecular discovery: Recent advances and challenges83
A review of molecular representation in the age of machine learning81
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory80
Atomistic modeling of electrocatalysis: Are we there yet?77
Hydrogen bond design principles77
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling67
Two decades of Martini: Better beads, broader scope64
The challenge of predicting distal active site mutations in computational enzyme design63
Modeling of the spectroscopy of core electrons with density functional theory62
Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force61
NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient59
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation58
Toxicity prediction based on artificial intelligence: A multidisciplinary overview51
High‐throughput computational materials screening and discovery of optoelectronic semiconductors51
Deep learning for drug repurposing: Methods, databases, and applications49
Emerging quantum computing algorithms for quantum chemistry46
Delocalization error: The greatest outstanding challenge in density‐functional theory46
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data41
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship41
WebMO: Web‐based computational chemistry calculations in education and research40
Rational design of allosteric modulators: Challenges and successes40
Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods37
Establishing the allosteric mechanism in CRISPR‐Cas934
DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations34
Machine intelligence for chemical reaction space33
QChASM: Quantum chemistry automation and structure manipulation30
Encoding the atomic structure for machine learning in materials science30
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations30
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods28
Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications27
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials27
Applications of isodesmic‐type reactions for computational thermochemistry27
Structure based virtual screening: Fast and slow26
Superconducting ternary hydrides under high pressure26
Theoretical study of excitation energy transfer and nonlinear spectroscopy of photosynthetic light‐harvesting complexes using the nonperturbative reduced dynamics method26
Featurization strategies for protein–ligand interactions and their applications in scoring function development25
The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents25
Machine learning activation energies of chemical reactions25
On the top rung of Jacob's ladder of density functional theory: Toward resolving the dilemma of SIE and NCE25
Toward computational design of chemical reactions with reaction phase diagram25
Simulation of deep eutectic solvents: Progress to promises24
The hierarchy of Davydov's Ansätze and its applications23
Selectivity in organocatalysis—From qualitative to quantitative predictive models23
RNA–ligand molecular docking: Advances and challenges23
Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications22
Along the allostery stream: Recent advances in computational methods for allosteric drug discovery22
Learning molecular potentials with neural networks22
Free and open source software for computational chemistry education21
Time‐dependent density matrix renormalization group method for quantum dynamics in complex systems21
Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion21
Current advances in ligand‐based target prediction20
Investigations of water/oxide interfaces by molecular dynamics simulations20
Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases20
Mechanisms, challenges, and opportunities of dual Ni/photoredox‐catalyzed C(sp2)–C(sp3) cross‐couplings20
Understanding flavin electronic structure and spectra19
Machine learning solutions for predicting protein–protein interactions19
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states18
Recent progress on multiscale modeling of electrochemistry18