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It is a crucial component of noncovalent interactions that significantly influences hydrogen bonding, ion solvation, and the structure of aqueous and biomolecular systems. Because direct experimental measurement of CT is challenging, theoretical methods rooted in quantum mechanics (QM) are essential. However, defining CT uniquely within QM and separating it from polarization remains a major methodological hurdle. This review surveys the theoretical methodologies developed to quantify CT, focusing primarily on water and ion\u2013water dimers. We systematically examine various energy decomposition analysis (EDA) schemes, spanning variational methods and perturbation-theory approaches like symmetry-adapted perturbation theory (SAPT). We discuss the recommended levels of theory and basis sets for reliable CT estimates, giving particular attention to basis set dependence and convergence. Furthermore, we explore how these insights inform explicit CT energy expressions for classical molecular mechanics (MM) and molecular dynamics (MD) simulations, and evaluate efforts to incorporate CT into polarizable force fields and emerging machine learning models. Across representative systems, CT typically accounts for 5 to 20% of the total interaction energy, with larger contributions in strongly interacting ion\u2013water complexes. Finally, we highlight the inherently nonadditive nature of CT, which is vital for accurately modeling complex condensed-phase phenomena, and outline the ongoing challenges in constructing transferable, physically grounded CT models for large-scale molecular simulations.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c02675","type":"journal-article","created":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T15:01:56Z","timestamp":1789138916000},"page":"9715-9749","source":"Crossref","is-referenced-by-count":0,"title":["Charge Transfer\nInteractions in Quantum Mechanics\nand in Classical Force Fields"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0700-5691","authenticated-orcid":true,"given":"Piotr","family":"Cieplak","sequence":"first","affiliation":[{"name":"SBP Medical Discovery Institute , 10901 North Torrey Pines Road , , ,","place":["La Jolla, California, United States, 92037"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6346-8271","authenticated-orcid":true,"given":"Ray","family":"Luo","sequence":"additional","affiliation":[{"name":"University of California, Irvine , , , ,","place":["Irvine, California, United States, 92697"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3793-5099","authenticated-orcid":true,"given":"Yong","family":"Duan","sequence":"additional","affiliation":[{"name":"University of California, Davis , , One Shields Avenue , , ,","place":["Davis, California, United States, 95616"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,11]]},"reference":[{"key":"2026092408100231300_cit1","volume-title":"Theory of intermolecular\nforces","author":"Margenau","year":"1971","edition":"2"},{"key":"2026092408100231300_cit2","volume-title":"The Weak Hydrogen Bond\nin Structural Chemistry and Biology","author":"Desiraju","year":"1999"},{"key":"2026092408100231300_cit3","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198558842.001.0001","volume-title":"The Theory of Intermolecular\nForces","author":"Stone","year":"1996"},{"issue":"7","key":"2026092408100231300_cit4","doi-asserted-by":"publisher","first-page":"1887","DOI":"10.1021\/cr00031a008","article-title":"Perturbation Theory Approach to Intermolecular\nPotential Energy Surfaces of van der Waals Complexes","volume":"94","author":"Jeziorski","year":"1994","journal-title":"Chem. 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