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Wiley Interdisciplinary Reviews: Computational Molecular Science

https://doi.org/10.1111/(issn)1759-0884
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Introduction to biomolecular simulations
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Super-ccCA: Robust transition metal thermochemistry
inferred← citeshttps://doi.org/10.1016/j.bios.2021.113417openalex-snapshot
Red-light-responsive coordination polymers nanorods: New strategy for ultrasensitive photothermal detection of targeted cancer cells
inferred← citeshttps://doi.org/10.1016/j.chemphys.2015.10.005openalex-snapshot
Induced circular dichroism of thioflavin T interacting with acetylcholinesterase: A computational study
inferred← citeshttps://doi.org/10.1016/j.chemphys.2021.111251openalex-snapshot
Unknown Knowns: Case studies in uncertainties in the computation of thermochemical parameters
inferred← citeshttps://doi.org/10.1016/j.chemphys.2021.111261openalex-snapshot
Modeling of photoabsorption spectra of small helium cluster cations through ab initio and semi-empirical approaches. A comparative study
inferred← citeshttps://doi.org/10.1016/j.chemphys.2025.112682openalex-snapshot
Evaluating the catalytic potential of Lithium-decorated graphene quantum dots for small molecule activation
inferred← citeshttps://doi.org/10.1016/j.cherd.2023.06.006openalex-snapshot
Analysis of a marine scrubber operation with a combined analytical/AI-based method
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113740openalex-snapshot
Bridging H2O and H2S homomeric clusters via H2O-H2S mixed clusters: Impact of the changing ratio of H2O and H2S moieties
inferred← citeshttps://doi.org/10.1016/j.cpc.2013.08.002openalex-snapshot
Implementing molecular dynamics on hybrid high performance computers—Three-body potentials
inferred← citeshttps://doi.org/10.1016/j.cpc.2016.05.010openalex-snapshot
Amp: A modular approach to machine learning in atomistic simulations
inferred← citeshttps://doi.org/10.1016/j.cpc.2017.01.019openalex-snapshot
SYVA: A program to analyze symmetry of molecules based on vector algebra
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.03.083openalex-snapshot
Two-photon circular dichroism of molecular structures simulating l-tryptophan residues in proteins with secondary structures
inferred← citeshttps://doi.org/10.1016/j.cplett.2016.02.068openalex-snapshot
Inclusion of 13C and D in protonated acetylene
inferred← citeshttps://doi.org/10.1016/j.foodchem.2018.04.023openalex-snapshot
The major glucosinolate hydrolysis product in rocket ( Eruca sativa L.), sativin, is 1,3-thiazepane-2-thione: Elucidation of structure, bioactivity, and stability compared to other rocket isothiocyanates
inferred← citeshttps://doi.org/10.1016/j.ica.2016.03.011openalex-snapshot
Structural diversity, spectral characterization and computational studies of Cu(I) complexes with pyridylamide ligands
inferred← citeshttps://doi.org/10.1016/j.ica.2017.07.064openalex-snapshot
Speciation in aqueous solution and interaction with low and high molecular mass blood bioligands of [VIVO(oda)(H2O)2], a V compound with in vitro anticancer activity
inferred← citeshttps://doi.org/10.1016/j.jcat.2016.11.037openalex-snapshot
Strain effect and dual initiation pathway in CrIII/SiO2 polymerization catalysts from amorphous periodic models
inferred← citeshttps://doi.org/10.1016/j.jechem.2024.10.021openalex-snapshot
Design principles of fluoroether solvents for lithium metal battery electrolytes unveiled by extensive molecular simulation and machine learning
inferred← citeshttps://doi.org/10.1016/j.jechem.2025.09.073openalex-snapshot
Heteroatom-tuned weakly solvating electrolyte with good wettability enriching solid electrolyte interphase chemistry toward stable lithium metal batteries
inferred← citeshttps://doi.org/10.1016/j.jgeb.2025.100514openalex-snapshot
In-Silico discovery of novel cephalosporin antibiotic conformers via ligand-based pharmacophore modelling and de novo molecular design
inferred← citeshttps://doi.org/10.1016/j.jil.2023.100075openalex-snapshot
Scaled water sigma potential as a descriptor of LCST and UCST behavior in aqueous ionic liquid solutions
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2017.04.027openalex-snapshot
Reaction mechanism of sterol hydroxylation by steroid C25 dehydrogenase – Homology model, reactivity and isoenzymatic diversity
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2023.112228openalex-snapshot
Influence of the ligand-field on EPR parameters of cis- and trans-isomers in MoV systems relevant to molybdenum enzymes: Experimental and density functional theory study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109081openalex-snapshot
Protein-based QM-CGMM
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2017.05.030openalex-snapshot
Ring flipping in heterobimetallic Re-Ir complexes and its effect on structural isomerism: Dynamic NMR and DFT study
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2025.123526openalex-snapshot
Regioselective domino C–C/C–O arylation of 1,2,3-triiodobenzenes and 1,3-diketones: Synthesis and in silico evaluation of 7-iodobenzo[b]furan as potential ALK inhibitors
inferred← citeshttps://doi.org/10.1016/j.jpcs.2025.112916openalex-snapshot
Structural, mechanical, electronic, vibrational and thermodynamic properties of Bis(2,4-dinitrophenyl) ether
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2022.113988openalex-snapshot
Investigation on the electronic structures of thiamine and related compounds: Free base or salt?
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2021.230683openalex-snapshot
High-voltage nickel-rich layered cathodes in lithium metal batteries enabled by a sulfolane / fluorinated ether/ fluoroethylene carbonate-based electrolyte design
inferred← citeshttps://doi.org/10.1016/j.jssc.2020.121534openalex-snapshot
New 2D nanosheets based on the octa-graphene
inferred← citeshttps://doi.org/10.1016/j.jssc.2021.122513openalex-snapshot
One- and two-dimensional structures based on gallium nitride
inferred← citeshttps://doi.org/10.1016/j.matpr.2018.12.019openalex-snapshot
Role of Chemical Adatoms in Fracture Mechanics of Graphene Nanolayer
inferred← citeshttps://doi.org/10.1016/j.matpr.2019.04.087openalex-snapshot
New organic materiel based on benzothiadiazole for Photovoltaic application Solar Cells
inferred← citeshttps://doi.org/10.1016/j.matpr.2021.10.416openalex-snapshot
Molecular modeling of 2D graphene grain boundaries: Mechanical and fracture aspects
inferred← citeshttps://doi.org/10.1016/j.mee.2019.110996openalex-snapshot
Material relaxation in chalcogenide OTS SELECTOR materials
inferred← citeshttps://doi.org/10.1016/j.molliq.2016.09.068openalex-snapshot
Comparison of 9 classical interaction potentials of liquid water: Simultaneous Reverse Monte Carlo modeling of X-ray and neutron diffraction results and partial radial distribution functions from computer simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.04.065openalex-snapshot
Investigation of structural and conformational equilibrium of Oxacalix[4]arene: A density functional theory approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.03.134openalex-snapshot
Experimental and theoretical study of the structure, frontier molecular orbital, tautomerism and spectral analysis of 3-(p-substituted phenyl)-5-phenyl-1H-pyrazole
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117539openalex-snapshot
New insight into the fluorescence mechanism in a fluorescent probe for detecting Zn2+ and CN− through theoretical calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131863openalex-snapshot
Estimation of electron absorption spectra and lifetime of the two lowest singlet excited states of pyrimidine nucleobases and their derivatives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141367openalex-snapshot
Testosterone derivatives: Their conformational preferences studied by chiroptical spectroscopy and density functional theory
inferred← citeshttps://doi.org/10.1016/j.nanoen.2025.111134openalex-snapshot
Magnetically tuned spintronic interfaces in electrocatalysis: Advanced mechanistic understanding, reactivity kinetics and challenges
inferred← citeshttps://doi.org/10.1016/j.npep.2025.102515openalex-snapshot
Bioactive peptides as multipotent molecules bespoke and designed for Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.orgel.2019.04.019openalex-snapshot
Design of stable platinum(II) complexes exhibited various colors via auxiliary ligand and electron-donating/withdrawing groups: A theoretical investigation
inferred← citeshttps://doi.org/10.1016/j.pharmthera.2022.108217openalex-snapshot
Superconserved Receptors Expressed in the Brain: Expression, Function, Motifs and Evolution of an Orphan Receptor Family
inferred← citeshttps://doi.org/10.1016/j.physb.2019.03.020openalex-snapshot
Theoretical insight into magnetic and thermoelectric properties of Au doped ZnO compounds using density functional theory
inferred← citeshttps://doi.org/10.1016/j.rineng.2025.105363openalex-snapshot
Finite particle size effects on dynamic and structural properties of deep eutectic solvents based on caprylic acid: From a perspective of molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.saa.2023.123231openalex-snapshot
Influence of microsolvation on vibrational circular dichroism spectra in dimethyl sulfoxide solvent: A Bottom-Up approach using Quantum cluster growth
inferred← citeshttps://doi.org/10.1016/j.sbi.2023.102658openalex-snapshot
Fake it until you make it? Generative de novo design and virtual screening of synthesizable molecules
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2024.175888openalex-snapshot
Application of terpenoids for the remediation of environmental water polluted with bisphenol A and its analogs using an in silico approach
inferred← citeshttps://doi.org/10.1016/j.scp.2021.100387openalex-snapshot
Rationalizing between the efficiency and greenness of solvents – A computational study of their influence on TBATB
inferred← citeshttps://doi.org/10.1016/j.spmi.2018.01.012openalex-snapshot
First principles study of optical properties of molybdenum disulfide: From bulk to monolayer
inferred← citeshttps://doi.org/10.1016/j.ssc.2024.115803openalex-snapshot
High spin polarization and half-metallic ferromagnetism in novel Half–Heusler FeCrX (X = S, Se and Te) alloys using first-principles calculations
inferred← citeshttps://doi.org/10.1016/j.tafmec.2019.102289openalex-snapshot
Theoretical study of AlN mechanical behaviour under high pressure regime
inferred← citeshttps://doi.org/10.1016/j.tet.2013.03.095openalex-snapshot
Oxidative addition transition states of Pd(0) complexes in polar solvent—a DFT study involving implicit and explicit solvation
inferred← citeshttps://doi.org/10.1021/acs.biomac.2c00903openalex-snapshot
A Coarse-Grained Molecular Dynamics Description of Docetaxel-Conjugate Release from PLGA Matrices
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.0c03211openalex-snapshot
Exploring the Chemical Space of Linear Alkane Pyrolysis via Deep Potential GENerator
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c02802openalex-snapshot
Selenium Valence-to-Core X-ray Emission Spectroscopy and Kβ HERFD X-ray Absorption Spectroscopy as Complementary Probes of Chemical and Electronic Structure
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