All Stories

  1. Elucidating the photodissociation fingerprint and quantifying the determination of organic hydroperoxides in gas-phase autoxidation

    Article • Proceedings of the National Academy of Sciences, February 2023, Proceedings of the National Academy of Sciences

    Donald Truhlar

  2. Erratum: “Potential energy surface of triplet N2O2” [J. Chem. Phys. 144, 024310 (2016)]

    Article • The Journal of Chemical Physics, December 2022, American Institute of Physics

    Donald Truhlar

  3. Potential energy surfaces for high-energy N + O2 collisions

    Article • The Journal of Chemical Physics, February 2021, American Institute of Physics

    Donald Truhlar

  4. Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

    Article • The Journal of Chemical Physics, February 2021, American Institute of Physics

    Donald Truhlar

  5. Analytic gradients for state-averaged multiconfiguration pair-density functional theory

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    Donald Truhlar

  6. Semiglobal diabatic potential energy matrix for the N–H photodissociation of methylamine

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Donald Truhlar

  7. Extended separated-pair approximation for transition metal potential energy curves

    Article • The Journal of Chemical Physics, March 2020, American Institute of Physics

    Donald Truhlar

  8. Analytical PESs that can be used to perform nonadiabatic reaction dynamics of thiophenol.

    Article • The Journal of Chemical Physics, October 2019, American Institute of Physics

    Donald Truhlar, Linyao Zhang

  9. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    Donald Truhlar, Antonio Gustavo Sampaio de Oliveira Filho

  10. Vibrational Energy Transfer and Collision-Induced Dissociation in O+O2 Collisions

    Article • Journal of Thermophysics and Heat Transfer, February 2019, American Institute of Aeronautics and Astronautics (AIAA)

    Donald Truhlar

  11. Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

    Article • The Journal of Chemical Physics, January 2019, American Institute of Physics

    Donald Truhlar

  12. Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all ...

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Donald Truhlar

  13. Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Donald Truhlar

  14. Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion–silane and silylene anion–silane polymerization reactions

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Donald Truhlar

  15. Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Donald Truhlar

  16. Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependen...

    Article • Chemical Science, January 2015, Royal Society of Chemistry

    Donald Truhlar

  17. Quasiclassical Trajectory Analysis of the N2 + N2 Reaction Using a New Ab Initio Potential Energy Surface

    Article • June 2014, American Institute of Aeronautics and Astronautics (AIAA)

    Donald Truhlar

  18. Army ants tunneling for classical simulations

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Donald Truhlar

  19. Nanothermodynamics of metal nanoparticles

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Donald Truhlar

  20. Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Donald Truhlar