Wiley Interdisciplinary Reviews-Computational Molecular Science

Papers
(The TQCC of Wiley Interdisciplinary Reviews-Computational Molecular Science is 15. 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 2021-09-01 to 2025-09-01.)
ArticleCitations
3080
Issue Information239
Quantitative analysis of high‐throughput biological data206
Time‐dependent coupled‐cluster theory179
157
Two decades of Martini: Better beads, broader scope127
Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective101
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods96
Recent advances in deep learning for retrosynthesis96
Cover Image, Volume 12, Issue 566
Issue Information66
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge57
Issue Information55
UniversalQM/MMapproaches for general nanoscale applications53
Cover Image, Volume 12, Issue 148
42
Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories42
The repetitive local sampling and the local distribution theory41
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design39
Superconducting ternary hydrides under high pressure36
Building Nucleosome Positioning Maps: Discovering Hidden Gems34
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy34
Deciphering the mechanical properties of B‐DNA duplex33
Enhanced sampling strategies for molecular simulation of DNA31
31
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo30
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks29
Graph neural networks for conditional de novo drug design29
The hierarchy of Davydov's Ansätze and its applications29
28
Cover Image, Volume 15, Issue 227
Variational determination of the two‐electron reduced density matrix: A tutorial review27
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case26
Application of computational approaches in biomembranes: From structure to function25
Issue Information25
Condensed‐Phase Quantum Chemistry25
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry25
24
Machine learning solutions for predicting protein–protein interactions24
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction23
Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range23
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles23
23
Issue Information22
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models20
AQME: Automated quantum mechanical environments for researchers and educators19
How to strike a conformational balance in protein force fields for molecular dynamics simulations?19
Chemical transformations and transport phenomena at interfaces19
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids18
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review18
18
Issue Information18
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics18
Multireference Coupled‐Cluster Theory: The Internally Contracted Route18
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity17
ChemTSv2: Functional molecular design using de novo molecule generator17
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials16
Software update: The ORCA program system—Version 5.015
Advances and Challenges of SCAN and r2SCAN Density Functionals in Transition‐Metal Compounds15
Integrating Materials Representations Into Feature Engineering in Machine Learning for Crystalline Materials: From Local to Global Chemistry‐Structure Information Coupling15
Issue Information15
0.063733816146851