Density Functional Theory-Based Molecular Dynamics Simulation of Acid-Catalyzed Chemical Reactions in Liquid Trioxane
- 1 August 1997
- journal article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 119 (31), 7218-7229
- https://doi.org/10.1021/ja970935o
Abstract
No abstract availableThis publication has 26 references indexed in Scilit:
- Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionalsThe Journal of Chemical Physics, 1996
- Density-Functional-Theory-Based Molecular Dynamics Study of 1,3,5-Trioxane and 1,3-Dioxolane ProtolysisJournal of the American Chemical Society, 1994
- Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of (OPhysical Review B, 1993
- The performance of a family of density functional methodsThe Journal of Chemical Physics, 1993
- Ideal gas thermodynamic properties of oxygen heterocyclic compounds: Part 2. Six-membered, seven-membered and eight-membered ringsThermochimica Acta, 1992
- Enthalpies of solution of trimethylurea in water and in N,N-dimethylformamideThermochimica Acta, 1992
- Density-functional thermochemistry. I. The effect of the exchange-only gradient correctionThe Journal of Chemical Physics, 1992
- Gas phase basicities and relative proton affinities of compounds between water and ammonia from pulsed ion cyclotron resonance thermal equilibriums measurementsJournal of the American Chemical Society, 1977
- Kinetics and mechanism of trioxan polymerizationPolymer, 1965
- Some kinetic effects in the polymerization of 1,3,5‐trioxaneJournal of Polymer Science, 1960