Recent advances in quantum-mechanical molecular dynamics simulations of proton transfer mechanism in various water-based environments

Research output: Contribution to journalReview article


Proton transfer in water-based environments occurs because of hydrogen-bond interaction. There are many interesting physicochemical phenomena in this field, causing fast structural diffusion of hydronium and hydroxide ions. During the last few decades, to support experimental observations and measurements, quantum-mechanical molecular dynamics (QMMD) simulations with reasonable accuracy and efficiency have significantly unraveled structural, energetic, and dynamical properties of excess proton in aqueous environments. This review summarizes the state-of-the-art QMMD studies of proton transfer processes in aqueous solutions and complex systems including bulk liquid water, ice phases, and confined water in nanochannel/nanoporous materials as well as reports on CO2 scrubbing by amine-based chemical absorption. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods Electronic Structure Theory > Semiempirical Electronic Structure Methods Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics.

Original languageEnglish
Article numbere1419
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Publication statusPublished - 2019 Jan 1



  • density functional tight binding method
  • divide and conquer method
  • hydrogen bond
  • proton transfer
  • quantum-mechanical molecular dynamics

ASJC Scopus subject areas

  • Biochemistry
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Mathematics
  • Materials Chemistry

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