{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T15:33:25Z","timestamp":1772120005421,"version":"3.50.1"},"reference-count":85,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2026,2,25]],"date-time":"2026-02-25T00:00:00Z","timestamp":1771977600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"JSPS KAKENHI","award":["JP24K08182"],"award-info":[{"award-number":["JP24K08182"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Organic mixed ionic\u2013electronic conductors (OMIECs) are pivotal for bioelectronics; however, the microscopic origins of doping-dependent charge transport remain elusive. In this study, we established a multi-scale computational framework to quantify the distinct intramolecular electronic coupling (Hab) distributions in systems with 25% and 75% doping levels. Our protocol employs automated quantum chemical calculations to exhaustively identify intrinsic local minima, ensuring thermodynamically stable initial conformations. Subsequent Molecular Dynamics (MD) simulations characterize the equilibration timescales and counter-ion dispersion behaviors. The simulation results reveal that the 75% doped system exhibits significantly stronger counter-ion confinement and a distinct electrostatic landscape compared to the 25% system. Finally, hybrid QM\/MM calculations integrated with Constrained Density Functional Theory (CDFT) were utilized to evaluate Hab within these specific environments. The computed coupling distributions show a clear correlation with local electrostatic fluctuations induced by differing counter-ion arrangements. These findings indicate that doping-induced environmental disorder is a critical factor modulating intramolecular transport efficiency, providing a theoretical basis for optimizing OMIEC performance through electrostatic engineering.<\/jats:p>","DOI":"10.3390\/molecules31050774","type":"journal-article","created":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T14:51:29Z","timestamp":1772117489000},"page":"774","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Impact of Electrostatic Disorder on Intramolecular Electronic Coupling in Organic Mixed Ionic\u2013Electronic Conductors: A Combined GRRM, MD, and QM\/MM-CDFT Study"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-8976-851X","authenticated-orcid":false,"given":"Zhanglei","family":"Gao","sequence":"first","affiliation":[{"name":"Department of Chemistry, Graduate School of Science, Tohoku University, Aramaki, Aoba-ku, Sendai 980-8578, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bowen","family":"Xiao","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Graduate School of Science, Tohoku University, Aramaki, Aoba-ku, Sendai 980-8578, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2988-456X","authenticated-orcid":false,"given":"Naoki","family":"Kishimoto","sequence":"additional","affiliation":[{"name":"Institute for Excellence in Higher Education, Tohoku University, 41 Kawauchi, Aoba-ku, Sendai 980-8576, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4148-2355","authenticated-orcid":false,"given":"Takahiro","family":"Murashima","sequence":"additional","affiliation":[{"name":"Department of Physics, Graduate School of Science, Tohoku University, 6-3 Aramaki Aza-Aoba, Aoba-ku, Sendai 980-8578, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2026,2,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"13009","DOI":"10.1021\/acs.chemrev.6b00146","article-title":"Organic Bioelectronics: Bridging the Signaling Gap between Biology and Technology","volume":"116","author":"Simon","year":"2016","journal-title":"Chem. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"17086","DOI":"10.1038\/natrevmats.2017.86","article-title":"Organic electrochemical transistors","volume":"3","author":"Rivnay","year":"2018","journal-title":"Nat. Rev. Mater."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1038\/s41578-024-00652-7","article-title":"Designing organic mixed conductors for electrochemical transistor applications","volume":"9","author":"Wang","year":"2024","journal-title":"Nat. Rev. Mater."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1038\/s41563-019-0435-z","article-title":"Organic mixed ionic\u2013electronic conductors","volume":"19","author":"Paulsen","year":"2019","journal-title":"Nat. Mater."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"6684","DOI":"10.1039\/C5CS00362H","article-title":"Nanostructured conductive polymers for advanced energy storage","volume":"44","author":"Shi","year":"2015","journal-title":"Chem. Soc. Rev."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"2306191","DOI":"10.1002\/advs.202306191","article-title":"Organic Mixed Ionic\u2013Electronic Conductors for Bioelectronic Sensors: Materials and Operation Mechanisms","volume":"11","author":"Kim","year":"2023","journal-title":"Adv. Sci."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"4732","DOI":"10.1039\/D3MA00573A","article-title":"Melanin\/PEDOT:PSS blend as organic mixed ionic electronic conductor (OMIEC) for sustainable electronics","volume":"4","author":"Nozella","year":"2023","journal-title":"Mater. Adv."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"eadi3536","DOI":"10.1126\/sciadv.adi3536","article-title":"The relationship between ionic-electronic coupling and transport in organic mixed conductors","volume":"9","author":"Keene","year":"2023","journal-title":"Sci. Adv."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"14527","DOI":"10.1039\/D3TC03058J","article-title":"On the fundamentals of organic mixed ionic\/electronic conductors","volume":"11","author":"Fabiano","year":"2023","journal-title":"J. Mater. Chem. C"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"414","DOI":"10.1038\/nmat4856","article-title":"A non-volatile organic electrochemical device as a low-voltage artificial synapse for neuromorphic computing","volume":"16","author":"Lubberman","year":"2017","journal-title":"Nat. Mater."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"570","DOI":"10.1126\/science.aaw5581","article-title":"Parallel programming of an ionic floating-gate memory array for scalable neuromorphic computing","volume":"364","author":"Fuller","year":"2019","journal-title":"Science"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"1801339","DOI":"10.1002\/advs.201801339","article-title":"An Evolvable Organic Electrochemical Transistor for Neuromorphic Applications","volume":"6","author":"Gerasimov","year":"2019","journal-title":"Adv. Sci."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"e13703","DOI":"10.1002\/adma.202513703","article-title":"Organic Electrochemical Synaptic Transistors with Improved Retention for Logic and Biosignal Processing","volume":"38","author":"Shan","year":"2025","journal-title":"Adv. Mater."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"e202315537","DOI":"10.1002\/ange.202315537","article-title":"Versatile Neuromorphic Modulation and Biosensing based on N-type Small-molecule Organic Mixed Ionic-Electronic Conductors","volume":"136","author":"Liu","year":"2023","journal-title":"Angew. Chem."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"2200393","DOI":"10.1002\/adma.202200393","article-title":"Adaptive Biosensing and Neuromorphic Classification Based on an Ambipolar Organic Mixed Ionic\u2013Electronic Conductor","volume":"34","author":"Zhang","year":"2022","journal-title":"Adv. Mater."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"8586","DOI":"10.1039\/D4TC00704B","article-title":"Recent progress of organic artificial synapses in biomimetic sensory neural systems","volume":"12","author":"Fang","year":"2024","journal-title":"J. Mater. Chem. C"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"112803","DOI":"10.1016\/j.materresbull.2024.112803","article-title":"Artificial synaptic devices based on biomimetic electrochemistry: A review","volume":"176","author":"Baek","year":"2024","journal-title":"Mater. Res. Bull."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1146\/annurev-chembioeng-082323-114810","article-title":"Organic Mixed Conductors for Neural Biomimicry and Biointerfacing","volume":"16","author":"Gao","year":"2025","journal-title":"Annu. Rev. Chem. Biomol. Eng."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"100726","DOI":"10.1016\/j.mser.2023.100726","article-title":"Organic microelectrode arrays for bioelectronic applications","volume":"153","author":"Lu","year":"2023","journal-title":"Mater. Sci. Eng. R Rep."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"610","DOI":"10.1002\/pol.20210773","article-title":"How side-chain hydrophilicity modulates morphology and charge transport in mixed conducting polymers","volume":"60","author":"Khot","year":"2021","journal-title":"J. Polym. Sci."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"2104301","DOI":"10.1002\/adfm.202104301","article-title":"Ion Pair Uptake in Ion Gel Devices Based on Organic Mixed Ionic\u2013Electronic Conductors","volume":"31","author":"Quill","year":"2021","journal-title":"Adv. Funct. Mater."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"1520","DOI":"10.1149\/MA2024-01311520mtgabs","article-title":"Electrochemical Doping Induced Crystallinity in Organic Mixed Ionic\/Electronic Conductors","volume":"MA2024-01","author":"Flagg","year":"2024","journal-title":"ECS Meet. Abstr."},{"key":"ref_23","first-page":"2411214","article-title":"Thermal Annealing for High Performance and Memory Behavior in n-Type Organic Electrochemical Transistors","volume":"37","author":"Shan","year":"2024","journal-title":"Adv. Mater."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"2403710","DOI":"10.1002\/adfm.202403710","article-title":"Photoluminescence Probes Ion Insertion into Amorphous and Crystalline Regions of Organic Mixed Conductors","volume":"34","author":"Collins","year":"2024","journal-title":"Adv. Funct. Mater."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"264","DOI":"10.1093\/micmic\/ozad067.119","article-title":"Structural Study of Hydrated Organic Mixed Ionic Electronic Conductors Using Cryogenic 4D-STEM","volume":"29","author":"Tsarfati","year":"2023","journal-title":"Microsc. Microanal."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"5548","DOI":"10.1038\/s41467-022-33264-2","article-title":"Ambipolar blend-based organic electrochemical transistors and inverters","volume":"13","author":"Stein","year":"2022","journal-title":"Nat. Commun."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"2400872","DOI":"10.1002\/advs.202400872","article-title":"Over 60 h of Stable Water-Operation for N-Type Organic Electrochemical Transistors with Fast Response and Ambipolarity","volume":"11","author":"Pan","year":"2024","journal-title":"Adv. Sci."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"2405556","DOI":"10.1002\/adma.202405556","article-title":"A Universal Biocompatible and Multifunctional Solid Electrolyte in p-Type and n-Type Organic Electrochemical Transistors for Complementary Circuits and Bioelectronic Interfaces","volume":"36","author":"Tang","year":"2024","journal-title":"Adv. Mater."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"9699","DOI":"10.1021\/acs.chemmater.2c02476","article-title":"Mass and Charge Transport Kinetics in an Organic Mixed Ionic\u2013Electronic Conductor","volume":"34","author":"Wu","year":"2022","journal-title":"Chem. Mater."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"4325","DOI":"10.1021\/acs.chemrev.1c00266","article-title":"Molecular Design Strategies toward Improvement of Charge Injection and Ionic Conduction in Organic Mixed Ionic\u2013Electronic Conductors for Organic Electrochemical Transistors","volume":"122","author":"Kukhta","year":"2021","journal-title":"Chem. Rev."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"8062","DOI":"10.1039\/D2TC05103F","article-title":"Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model","volume":"11","author":"Landi","year":"2023","journal-title":"J. Mater. Chem. C"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"5313","DOI":"10.1039\/D4MH00706A","article-title":"The dynamic nature of electrostatic disorder in organic mixed ionic and electronic conductors","volume":"11","author":"Burke","year":"2024","journal-title":"Mater. Horizone"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"2198","DOI":"10.1002\/tcr.201500284","article-title":"Study of Potential Energy Surfaces towards Global Reaction Route Mapping","volume":"16","author":"Ohno","year":"2016","journal-title":"Chem. Rec."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"138104","DOI":"10.1016\/j.cplett.2020.138104","article-title":"Molecular dynamics simulation of cross-linking processes and material properties for epoxy resins using first-principle calculation combined with global reaction route mapping algorithms","volume":"762","author":"Oya","year":"2021","journal-title":"Chem. Phys. Lett."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1002\/jcc.25106","article-title":"Implementation and performance of the artificial force induced reaction method in the GRRM17 program","volume":"39","author":"Maeda","year":"2017","journal-title":"J. Comput. Chem."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"1877","DOI":"10.1039\/D5MH01939G","article-title":"Charge state-dependent ion condensation near conjugated polymer backbones","volume":"13","author":"Meli","year":"2026","journal-title":"Mater. Horizone"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"2313121","DOI":"10.1002\/adma.202313121","article-title":"The Role of Side Chains and Hydration on Mixed Charge Transport in n-Type Polymer Films","volume":"36","author":"Surgailis","year":"2024","journal-title":"Adv. Mater."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"2581","DOI":"10.1021\/acs.jctc.7b00088","article-title":"Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory","volume":"13","author":"Goldey","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"2077","DOI":"10.1021\/acs.jctc.5b00057","article-title":"Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods","volume":"11","author":"Ratcliff","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"4154","DOI":"10.1021\/acs.jctc.7b00431","article-title":"Electronic Coupling for Donor-Bridge-Acceptor Systems with a Bridge-Overlap Approach","volume":"13","author":"Biancardi","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"237","DOI":"10.1016\/j.electacta.2017.03.219","article-title":"Influence of anion structure on ion dynamics in polymer gel electrolytes composed of poly(ionic liquid), ionic liquid and Li salt","volume":"237","author":"Lozinskaya","year":"2017","journal-title":"Electrochim. Acta"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"4972","DOI":"10.1038\/s41467-024-49208-x","article-title":"Counterion docking: A general approach to reducing energetic disorder in doped polymeric semiconductors","volume":"15","author":"Xiong","year":"2024","journal-title":"Nat. Commun."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"11287","DOI":"10.1038\/ncomms11287","article-title":"Structural control of mixed ionic and electronic transport in conducting polymers","volume":"7","author":"Rivnay","year":"2016","journal-title":"Nat. Commun."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"3849","DOI":"10.1021\/acs.jctc.3c00385","article-title":"Dynamic Effects on Hole Transport in Amorphous Organic Semiconductors: A Combined QM\/MM and kMC Study","volume":"19","author":"Inanlou","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"111957","DOI":"10.1016\/j.commatsci.2022.111957","article-title":"Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation","volume":"218","author":"Kim","year":"2023","journal-title":"Comput. Mater. Sci."},{"key":"ref_46","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Petersson, G.A., and Nakatsuji, H. (2016). Gaussian 16, Gaussian, Inc.. Revision C.01."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"194103","DOI":"10.1063\/5.0007045","article-title":"CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations","volume":"152","author":"Iannuzzi","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"2734","DOI":"10.1021\/ct9003383","article-title":"An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods","volume":"5","author":"Maeda","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"6646","DOI":"10.1002\/ejoc.201901156","article-title":"Exploration of Unimolecular and Bimolecular Pathways for Nitrile N-Oxide Isomerization to Isocyanate Through Global Reaction Route Mapping Techniques","volume":"2019","author":"Hayashi","year":"2019","journal-title":"Eur. J. Org. Chem."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"3574","DOI":"10.1021\/acs.macromol.3c00141","article-title":"Prediction of Electronic Properties of Radical-Containing Polymers at Coarse-Grained Resolutions","volume":"56","author":"Alessandri","year":"2023","journal-title":"Macromolecules"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"268124","DOI":"10.1155\/2012\/268124","article-title":"Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds","volume":"2012","author":"Maeda","year":"2012","journal-title":"Adv. Phys. Chem."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1007\/BF02450291","article-title":"Conformational studies on polynucleotide chains","volume":"8","author":"Tosi","year":"1986","journal-title":"Nuovo Cimento D"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"16264","DOI":"10.1039\/D3CP01035J","article-title":"Rotational spectroscopy of hydrogen-bonded binary trifluoro-propanol conformers: Conformational diversity, preference and abundances in a jet expansion","volume":"25","author":"Mort","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"172","DOI":"10.1016\/j.cplett.2016.11.043","article-title":"An automated and efficient conformational search of glycine and a glycine-water heterodimer both in vacuum and in aqueous solution","volume":"667","author":"Kishimoto","year":"2017","journal-title":"Chem. Phys. Lett."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"303","DOI":"10.1016\/j.cplett.2014.07.054","article-title":"A fragment based step-by-step strategy for determining the most stable conformers of biomolecules","volume":"610","author":"Li","year":"2014","journal-title":"Chem. Phys. Lett."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"13708","DOI":"10.1038\/s41598-019-47298-y","article-title":"A Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer","volume":"9","author":"Marchand","year":"2019","journal-title":"Sci. Rep."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"3087","DOI":"10.1007\/s10876-023-02449-0","article-title":"Theoretical Study of the Structures and Properties of WLin (n = 2\u201312) Bimetallic Clusters","volume":"34","author":"Wu","year":"2023","journal-title":"J. Clust. Sci."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"1838","DOI":"10.1021\/ct9001366","article-title":"Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM\/MM Model","volume":"5","author":"Curutchet","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1007\/s10462-024-10731-4","article-title":"Machine learning heralding a new development phase in molecular dynamics simulations","volume":"57","author":"Perdih","year":"2024","journal-title":"Artif. Intell. Rev."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"118105","DOI":"10.1016\/j.memsci.2020.118105","article-title":"Effect of side chain on the electrochemical performance of poly (ether ether ketone) based anion-exchange membrane: A molecular dynamics study","volume":"605","author":"Chen","year":"2020","journal-title":"J. Membr. Sci."},{"key":"ref_62","unstructured":"Subramanian, A., Qu, S., Park, C.W., Liu, S., Lee, J., and G\u00f3mez-Bombarelli, R. (2024). Efficient Generation of Molecular Clusters with Dual-Scale Equivariant Flow Matching. arXiv."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"9604714","DOI":"10.1155\/2019\/9604714","article-title":"Model of the DGEBA-EDA Epoxy Polymer: Experiments and Simulation Using Classical Molecular Dynamics","volume":"2019","author":"Gavrielides","year":"2019","journal-title":"Int. J. Polym. Sci."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"4623","DOI":"10.1021\/acs.jpcb.3c00936","article-title":"Molecular Dynamics Simulation of the Influence of External Electric Fields on the Glass Transition Temperature of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide","volume":"127","author":"Zhang","year":"2023","journal-title":"J. Phys. Chem. B"},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"519","DOI":"10.1016\/j.jcis.2019.07.106","article-title":"Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles","volume":"555","author":"Selli","year":"2019","journal-title":"J. Colloid Interface Sci."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"108964","DOI":"10.1016\/j.cpc.2023.108964","article-title":"Learning coarse-grained force fields for fibrogenesis modeling","volume":"295","author":"Zhang","year":"2024","journal-title":"Comput. Phys. Commun."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1038\/s41524-024-01254-1","article-title":"Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials","volume":"10","author":"Zaverkin","year":"2024","journal-title":"npj Comput. Mater."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"134702","DOI":"10.1063\/5.0066268","article-title":"Effect of graphitic anode surface functionalization on the structure and dynamics of electrolytes at the interface","volume":"155","author":"Rustam","year":"2021","journal-title":"J. Chem. Phys."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"112831","DOI":"10.1016\/j.matdes.2024.112831","article-title":"Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen","volume":"240","author":"Assaf","year":"2024","journal-title":"Mater. Des."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"1384","DOI":"10.1039\/D1DT03753F","article-title":"Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum","volume":"51","author":"Mai","year":"2022","journal-title":"Dalton Trans."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"649","DOI":"10.1007\/s10008-021-05078-7","article-title":"Impact of thickness of spin-coated P3HT thin films, over their optical and electronic properties","volume":"26","author":"Hu","year":"2022","journal-title":"J. Solid State Electrochem."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"244105","DOI":"10.1063\/1.3507878","article-title":"Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set","volume":"133","author":"Oberhofer","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"4793","DOI":"10.1021\/acs.jctc.6b00564","article-title":"Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level","volume":"12","author":"Gillet","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"1712","DOI":"10.1021\/ct200192d","article-title":"Nonorthogonality Problem and Effective Electronic Coupling Calculation: Application to Charge Transfer in \u03c0-Stacks Relevant to Biochemistry and Molecular Electronics","volume":"7","author":"Migliore","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"3104","DOI":"10.1021\/acs.jctc.0c00125","article-title":"Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response","volume":"16","author":"Niemeyer","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"6979","DOI":"10.1021\/acs.jpcb.2c03082","article-title":"Computational Insights into Malononitrile-Based Carbanions for CO2 Capture","volume":"126","author":"Fu","year":"2022","journal-title":"J. Phys. Chem. B"},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"082503","DOI":"10.1063\/5.0216272","article-title":"A comprehensive electron wavefunction analysis toolbox for chemists","volume":"161","author":"Lu","year":"2024","journal-title":"Multiwfn. J. Chem. Phys."},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"1286","DOI":"10.1002\/jcc.21710","article-title":"Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in water","volume":"32","author":"Ikebe","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"5198","DOI":"10.1021\/acs.jcim.9b00753","article-title":"Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins","volume":"59","author":"Harada","year":"2019","journal-title":"J. Chem. Inf. Model."},{"key":"ref_81","first-page":"55970","article-title":"High-Throughput Computational Study and Machine Learning Prediction of Electronic Properties in Transition Metal Dichalcogenide\/Two-Dimensional Layered Halide Perovskite Heterostructures","volume":"16","author":"Xu","year":"2024","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"728","DOI":"10.1038\/s41563-021-01015-1","article-title":"Discovering and understanding materials through computation","volume":"20","author":"Louie","year":"2021","journal-title":"Nat. Mater."},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"550","DOI":"10.1007\/s40042-024-01012-y","article-title":"Ab initio potential energy surfaces calculation via restricted Hartree\u2013Fock for molecular dynamics simulation: A comprehensive review","volume":"84","author":"Park","year":"2024","journal-title":"J. Korean Phys. Soc."},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"100902","DOI":"10.1063\/5.0192047","article-title":"Perspective: Theory and simulation of highly mismatched semiconductor alloys using the tight-binding method","volume":"135","author":"Broderick","year":"2024","journal-title":"J. Appl. Phys."},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"106933","DOI":"10.1016\/j.orgel.2023.106933","article-title":"Organic mixed ion-electron conductive composite films based on polyacrylic acid\/polyaniline","volume":"124","author":"Telfah","year":"2024","journal-title":"Org. Electron."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/31\/5\/774\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T14:52:08Z","timestamp":1772117528000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/31\/5\/774"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,2,25]]},"references-count":85,"journal-issue":{"issue":"5","published-online":{"date-parts":[[2026,3]]}},"alternative-id":["molecules31050774"],"URL":"https:\/\/doi.org\/10.3390\/molecules31050774","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,2,25]]}}}